66 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:14]([N:20]([C@@:33]([C:15](=[O:2])[N:18]([C:24]([H:52])([H:53])[H:54])[H:43])([C:32]([C:28]([C:27]([N:19]([C:16]([N:17]([H:41])[H:42])=[N+:22]([H:47])[H:48])[H:44])([H:57])[H:58])([H:59])[H:60])([H:64])[H:65])[H:66])[H:45])[C:23]([H:49])([H:50])[H:51].[O:3]=[S:34](=[O:4])([O:11][H:39])[O:12][C:25]1([H:55])[O:8][C:26]([O:7][H:36])([H:56])[C:31]([N:21]([S:35](=[O:5])(=[O:6])[O:13][H:40])[H:46])([H:63])[C:30]([O:10][H:38])([H:62])[C:29]1([O:9][H:37])[H:61]" energy=-72276.63978592238 dipole="-2.8641743659973145 3.892928123474121 2.688589096069336" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -2.13378787 5.75562811 -0.30765340 0 -0.64402133 0.01621909 -0.03729114 -0.00425539 0.28772393 -0.17927156 -0.30801728 O 1.77217615 4.52326822 -2.24526644 0 -0.59435767 -0.01028095 -0.03562060 0.02059461 -0.53550643 -0.79315603 0.00916353 O 5.49748039 -7.76894474 -1.33613491 0 -0.58258677 0.03338927 -0.01608417 0.13730030 -3.18298292 -0.03148696 0.32589886 O 4.11159277 -9.64739609 -2.11461949 0 -0.61250108 -0.10440461 -0.09599813 0.01050753 -1.06669927 2.47214341 0.69181901 O -1.29268122 -2.11787796 -1.01849306 0 -0.59694022 0.01637938 -0.11411688 -0.05761303 1.68233204 -0.14032510 2.16203475 O -1.75579858 -3.14924526 1.19438004 0 -0.66714734 -0.08949184 0.04732650 -0.09761402 0.87485898 0.82878560 -0.53394848 O 1.89146149 -3.23670959 -2.54551554 0 -0.64038092 -0.06275325 -0.02079429 0.01975750 0.38581446 -0.63408792 0.41285914 O 2.67184210 -5.29393673 -1.86453533 0 -0.39416596 0.00872143 0.00380842 -0.00292234 -0.24576928 0.41208795 0.47849715 O 2.24162126 -7.18970013 1.29438114 0 -0.56652749 0.05624195 -0.00299626 0.02343174 0.35992447 0.43970349 -0.69857359 O 0.27227524 -6.63381433 -0.75629991 0 -0.62397486 0.03477238 0.05433417 -0.02252050 0.61389691 0.13114902 -0.01266266 O 4.01931334 -9.07318974 0.20931321 0 -0.67069691 0.04071529 0.09562191 -0.00774267 -0.18558264 0.94045496 -0.95292705 O 2.87132001 -7.45961189 -1.40074313 0 -0.43459886 0.04061127 -0.01601938 -0.03897469 2.70141673 -1.41081154 0.50745082 O -0.51230568 -1.06125081 1.15435815 0 -0.66026926 0.06891906 -0.03049522 0.06226894 -0.17510583 -0.70102024 -0.50361431 C -1.44031703 5.58827543 0.68909091 0 0.80222040 -0.00669668 -0.03567606 0.00329778 -1.17071378 0.45522478 -0.20098805 C 1.23154402 5.03107262 -1.27665889 0 0.64185095 0.02156386 -0.02179605 0.01212731 0.31552562 -0.38593554 -0.73369646 C -4.36325169 3.47381258 0.88734496 0 1.00575173 -0.00134614 0.00889485 -0.00896201 1.14317691 -0.26579019 -0.60819530 N -4.62042475 2.95765138 2.05645323 0 -0.93253076 -0.00254683 0.00838128 -0.00628977 0.16625620 -1.06110239 1.44418776 N 1.53370905 6.31262922 -1.03156447 0 -0.55198169 0.02911311 0.05797324 -0.02471514 -0.10400281 1.22903228 0.89122474 N -3.30656409 3.12220740 0.18035048 0 -0.62836134 -0.04855088 0.01329697 0.06343717 0.56203991 -0.35736609 -0.51677155 N -0.37838647 4.77240276 0.74721575 0 -0.60645747 -0.02569733 -0.07501604 0.02204709 1.08108842 -0.50624543 -0.03759253 N 0.66215974 -3.16698050 0.37344691 1 -0.72952068 -0.05157524 -0.05492005 0.04361010 -0.94293588 0.80045259 -0.96784389 N -5.17777443 4.37964296 0.43077588 0 -0.94106454 0.00801510 -0.00126917 -0.01525333 -0.89456075 1.38568771 -1.18528092 C -1.81949401 6.28084707 1.97822940 0 -0.70720887 0.01861921 0.01415625 -0.01417780 0.14659317 0.07848189 -0.05988556 C 1.23613179 7.20113420 0.09131223 0 -0.17641304 -0.05526124 -0.06282515 0.01541988 -0.17359464 -0.21715055 -0.20361902 C 3.11718774 -6.17850065 -0.82443267 0 0.34232792 -0.03002572 -0.08038273 -0.03785769 -0.67278987 1.57735610 0.07665550 C 2.14311552 -4.04657125 -1.40419495 0 0.46078724 -0.02548604 -0.09192775 0.01183104 -0.38711432 0.50742972 -0.07495615 C -2.22572994 2.19983196 0.57598233 0 0.01574540 0.05113751 -0.05583170 -0.03090229 0.15485628 -0.02508096 0.19900519 C -1.20997965 1.97338843 -0.55573052 0 -0.29259357 0.04030951 0.00518000 -0.00275592 -0.04382297 0.50689423 0.00933174 C 2.27595568 -6.01709986 0.47408029 0 -0.03977216 -0.06927795 0.05782086 0.00079592 -1.07598245 -0.85253131 0.25946453 C 0.83479589 -5.63181305 0.10416202 0 0.11095387 -0.05317657 -0.04781725 -0.04178311 0.28463075 -0.25691587 -1.09631789 C 0.82946831 -4.26427746 -0.61320174 0 -0.09475800 0.04911612 0.05500909 -0.01406083 0.06564795 -0.51303679 -0.12863736 C -0.60230172 3.21989107 -1.23326647 0 -0.28152165 -0.00020623 0.04576208 -0.00576830 -0.01330436 0.05400088 -0.21439700 C 0.33251527 4.12858963 -0.38354015 0 0.01958589 0.01953950 0.03888481 -0.06940801 -0.59312630 -0.21199694 0.06143859 S 4.20194149 -8.45262527 -1.27463770 0 1.49531806 0.01990254 0.00418605 -0.02208085 2.77484846 -2.29386115 -0.98148787 S -0.83663303 -2.41620684 0.33543566 0 1.49024940 0.02147703 -0.02175606 0.01325977 -1.60225868 -1.11620283 -0.93818402 H 1.53142893 -2.37411118 -2.28211403 0 0.45436674 0.01185812 -0.00085514 -0.00613279 0.21329401 -0.61725116 0.11271892 H 1.90351105 -7.95183849 0.78359866 0 0.45860299 -0.01183275 -0.00446039 -0.00228759 0.19611607 0.81925869 0.25518960 H 0.90293872 -6.83569384 -1.48662055 0 0.47337365 -0.00469976 -0.00886099 0.00839665 -0.86225998 0.37944439 0.81295824 H 4.22756386 -9.98983669 -0.01374068 0 0.51489288 -0.01269754 -0.00097248 0.00272822 -0.07774496 -0.38887408 0.47622430 H -1.05176628 -1.24431908 1.93356133 0 0.49132052 -0.00162227 0.01163588 -0.00688138 0.04865007 0.42085531 0.41035178 H -4.02398252 2.22840595 2.40016079 0 0.44031131 -0.01062360 0.00529639 0.00895057 -0.20140123 -0.04756693 0.26716056 H -5.44340420 3.22778606 2.56242204 0 0.44624186 0.00365474 0.00832152 -0.01188671 0.08236934 -0.19534673 0.13955334 H 2.12817740 6.69873571 -1.75071108 0 0.38263109 0.00707976 -0.01315275 0.01052447 -0.05517337 -0.22273199 0.08562849 H -3.13573146 3.66538000 -0.65562344 0 0.41150877 0.00842957 -0.01394906 0.00668076 0.08742666 0.00803117 0.19864179 H 0.07580794 4.71710634 1.64645565 0 0.36160466 -0.00103432 0.01671999 0.00866864 0.02124618 0.08350372 -0.24132852 H 0.76307672 -3.50576496 1.31986153 0 0.41008160 -0.00652121 0.01416803 0.00346333 0.13779272 0.05371586 0.16576266 H -4.94630766 4.85438776 -0.42789951 0 0.45420393 0.00777931 -0.01273491 0.00310992 -0.22126773 0.14417055 0.18130220 H -5.98989105 4.65569496 0.94898027 0 0.44322699 0.00489077 0.00628197 -0.01257375 -0.03566854 0.12887652 -0.13577910 H -2.66597581 6.94081163 1.78940105 0 0.21790257 0.01424860 -0.00630742 -0.01553361 0.16794561 -0.17450315 0.00516056 H -2.09082723 5.54176188 2.72923589 0 0.18216985 -0.01293534 0.01545489 -0.00709642 0.05796093 0.04731098 0.15081097 H -0.98003381 6.87656879 2.33441019 0 0.20040590 0.01541639 0.00629000 0.01554030 -0.05278841 -0.05580742 0.17968777 H 1.41156232 6.69681358 1.04166818 0 0.10232538 -0.01801161 0.02206079 0.00894461 -0.05344984 0.17212799 -0.06745655 H 0.20749114 7.55840826 0.02540248 0 0.12199652 0.00668455 -0.00908763 -0.02989958 0.06270114 0.03667003 0.20696723 H 1.89599502 8.06997490 0.04481125 0 0.13916487 0.02392923 -0.00378440 0.02003555 -0.08326482 -0.25623766 -0.07070007 H 4.17497635 -5.99187326 -0.59575832 0 0.11909357 0.01007443 0.00819631 0.04034083 -0.24477829 -0.41380253 -0.37372762 H 2.88081455 -3.55434489 -0.76017189 0 0.04005849 0.01914378 0.01946801 0.02695318 0.03577488 -0.04813381 0.01361159 H -1.70198357 2.59616637 1.44688928 0 0.09002580 0.01582189 0.01814939 0.02327060 -0.15500616 0.08096447 0.02903716 H -2.65056348 1.23040426 0.84395242 0 0.10204303 -0.03301704 -0.00415118 -0.01029123 -0.06329550 0.06878171 -0.04051777 H -0.39500493 1.36156189 -0.16773710 0 0.16353859 -0.01366901 0.00729218 0.02237399 -0.22257096 -0.07852877 0.11820615 H -1.70661545 1.38951039 -1.33258343 0 0.15949073 -0.01243027 -0.02062685 -0.01229132 0.12237093 0.01308752 0.02241502 H 2.72016978 -5.20990801 1.06573224 0 0.13376807 0.01715791 0.01972111 0.01069081 0.05054495 -0.28450149 0.03453718 H 0.22205256 -5.57809496 1.01095939 0 0.13235849 -0.00410456 0.02257160 -0.02125370 0.05882159 -0.21136326 -0.29667485 H 0.00975883 -4.28492785 -1.34623849 0 0.19139397 -0.00348369 -0.02020131 -0.02200445 0.25416964 0.17330036 0.38809657 H -1.39322960 3.81479549 -1.68768942 0 0.12969640 0.01667451 -0.01083131 -0.01653013 0.15956821 0.16484700 0.02539103 H -0.01788291 2.82915092 -2.06763649 0 0.18037972 -0.01177505 -0.01993546 0.01640273 0.09262381 0.27095848 0.13250098 H 1.06569886 3.45276403 0.05719864 0 0.13700852 -0.02296618 0.00714688 0.01989211 -0.04565153 0.06855062 0.22827531 62 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[F:3][C:26]([F:4])([F:5])[C:27]1([C:7]#[C:8][C:31]2([H:60])[C:29]([H:56])([H:57])[C:30]2([H:58])[H:59])[O:9][C:28]([C:23]([H:46])([H:47])[H:48])([H:55])[N:19]([H:38])[c:16]2[c:13]([H:35])[c:12]([H:34])[c:15]([Cl:6])[c:14]([H:36])[c:17]21.[O:1]=[C:10]([N:20]([C@@:33]([C:11](=[O:2])[N:18]([C:22]([H:43])([H:44])[H:45])[H:37])([C:32]([C:24]([H:49])([H:50])[H:51])([C:25]([H:52])([H:53])[H:54])[H:61])[H:62])[H:39])[C:21]([H:40])([H:41])[H:42]" energy=-55637.46052552651 dipole="0.2859477400779724 -0.235269233584404 1.1473766565322876" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -5.17673016 -1.81486106 -4.62235641 0 -0.60927886 -0.01360726 -0.03308422 0.02792805 0.31283802 0.18078309 0.26318511 O -1.67707562 -1.49773061 -3.49465513 0 -0.62010342 0.00287855 -0.02882659 0.02897310 -0.26529682 0.47679219 0.07446592 F 1.80180490 3.53328085 0.80696154 0 -0.24490386 0.02298100 0.00840599 0.00856293 -0.23235147 -0.99981022 -0.18270069 F 1.19854975 2.09069943 -0.72370839 0 -0.22876754 -0.01004835 -0.02726793 -0.00784728 0.28165680 0.00831804 1.24616098 F 0.34903285 1.95358741 1.29682827 0 -0.24065545 -0.01368806 0.00944433 -0.01862685 1.06379628 0.24614796 -0.48873326 Cl 2.45295858 3.51709723 5.82142496 0 -0.15992673 0.03011182 0.04958357 -0.03695202 0.14401042 -0.12732293 -0.16696543 C 2.21409225 -0.08934775 1.30316675 0 -0.19171457 0.09351861 -0.01685783 0.04491489 -1.10113418 -1.29705250 0.35604399 C 1.91557896 -1.25298226 1.45830262 0 -0.02143892 -0.09688923 0.01380109 -0.01628622 0.21585315 0.59024411 -0.22930968 O 3.56865311 1.00493324 -0.08520269 0 -0.34335670 -0.00802773 0.03576841 0.00842617 -0.09015401 1.11690807 0.18559176 C -5.70998144 -1.40254414 -3.60394311 0 0.79288775 0.00263945 -0.01214165 0.02690179 -0.44769070 -0.87003380 -1.50376987 C -2.65650773 -1.54694557 -2.76202393 0 0.68594617 -0.02556103 -0.00142660 0.01724743 0.60536784 0.37048283 -1.22501886 C 4.74756098 2.72418094 4.56453562 0 -0.12033461 -0.00360692 -0.00830337 0.00233109 0.13369331 -0.21320234 -0.21648699 C 5.46093750 2.16923928 3.49585271 0 -0.29561082 -0.00269306 0.01383283 -0.00069894 -0.72731960 0.34532380 0.79802495 C 2.68123960 2.32056141 3.38494372 0 -0.15901789 -0.01056587 -0.00344963 0.00534002 0.19440642 0.03270628 -0.12047394 C 3.35464501 2.80692911 4.50671005 0 0.10326423 0.01448831 0.02542599 -0.01721228 0.26929268 -0.44032761 -0.70375901 C 4.78180408 1.71970534 2.36227894 0 0.33226970 -0.03064295 -0.03327083 0.02365305 0.14256668 0.09075029 -0.14737961 C 3.38731456 1.78731072 2.28741598 0 -0.12113530 -0.02408866 -0.00659657 -0.01922409 -0.20026307 0.85437369 0.64037365 N -2.82939672 -2.64965105 -2.02084136 0 -0.56694126 -0.00493383 0.03689786 -0.05969739 -0.60704011 -0.72863239 1.22909081 N 5.47074795 1.21856117 1.27496898 0 -0.64314198 0.01123471 -0.00002953 -0.03673387 0.14167982 -0.10458868 -0.39287168 N -5.06105280 -0.73549175 -2.64977050 0 -0.60056961 0.01667415 -0.00780167 0.07446136 1.05349112 0.70433664 1.19087577 C -7.18314838 -1.64337051 -3.37309456 0 -0.68698204 -0.00564122 -0.01202345 -0.01322326 -0.00848615 0.08722770 0.00157917 C -3.84774923 -2.94645929 -1.01363766 0 -0.17224751 0.02103614 -0.06120867 0.05724404 0.05564532 0.16113803 -0.49412885 C 5.70245028 0.80417371 -1.09762156 0 -0.59478664 -0.00383854 0.00448720 -0.00949433 -0.22944008 -0.00898996 -0.21351260 C -1.84914589 1.18938196 -1.74436820 0 -0.48372924 -0.00931267 -0.00088070 -0.03631331 0.00251430 -0.59379727 0.04893849 C -4.23181677 1.81776905 -1.52018428 0 -0.45556957 -0.02227034 -0.00557608 0.02438750 -0.02304768 -0.46175063 -0.01280383 C 1.49386275 2.22035527 0.59852856 0 0.74581534 0.04335221 -0.02056352 -0.06255811 -0.32959414 0.41087049 -0.71285951 C 2.67916536 1.27721512 1.02628291 0 0.18821049 -0.04252667 -0.02604106 0.06112003 0.55112869 -1.10884261 0.15115511 C 4.89277363 1.52117431 -0.03045062 0 0.46994931 -0.04862212 0.03279172 -0.03141989 0.44558293 -0.48031434 0.24469942 C 1.08830941 -3.13946557 2.97075009 0 -0.32412693 0.00243776 -0.01041722 0.02038280 0.35808188 -0.22547518 -0.03416194 C 2.51326752 -3.48017669 2.54888296 0 -0.31608686 0.01302136 -0.00005549 -0.01942824 -0.37490553 -0.02239691 0.17400232 C 1.61339808 -2.67648005 1.61819327 0 -0.04725462 0.02152311 0.01441527 0.01114421 0.14275219 0.46197245 0.25992543 C -3.26583767 0.62344939 -1.58942091 0 -0.01932051 0.02259587 -0.01206885 0.00710540 -0.05920144 0.58712816 0.04535881 C -3.63634443 -0.35345876 -2.72837377 0 -0.03802197 -0.00208727 0.01549353 -0.07144541 -0.39168203 -0.08297329 0.22371393 H 5.26902437 3.09465933 5.44223928 0 0.15927562 0.01040272 0.02431990 0.01242476 -0.08282273 -0.08082841 -0.20275058 H 6.54220152 2.10346580 3.54586959 0 0.15870115 -0.00053071 0.00496715 0.02554239 -0.14209242 0.02845777 -0.05527344 H 1.59799623 2.38093710 3.38190269 0 0.17407645 0.00251260 0.00335452 -0.02898756 0.20187916 -0.04007488 -0.13369346 H -2.13005972 -3.35546970 -2.19363165 0 0.36606264 -0.01253291 -0.00388899 0.01188078 -0.07815870 0.20361196 -0.03932314 H 6.48451376 1.22475028 1.33353686 0 0.35960943 -0.00261095 0.00122536 0.01650404 -0.51867133 0.13484854 -0.09850385 H -5.58980179 -0.42129269 -1.85407114 0 0.35739470 0.00663005 0.01390584 -0.00856983 0.11347588 -0.05616688 -0.08991171 H -7.31347895 -2.29392219 -2.51092029 0 0.17545475 -0.01536269 0.01492243 -0.00194338 -0.16627292 0.05270693 0.07868155 H -7.68373919 -0.69167137 -3.20648623 0 0.17782103 0.01973079 -0.00087376 -0.00924417 -0.15685946 -0.05985302 0.14366439 H -7.60112238 -2.12180567 -4.25838518 0 0.21123123 -0.00929706 -0.01950378 -0.00450520 0.12635802 0.08141004 0.18766610 H -4.01783371 -2.08157444 -0.37199986 0 0.10582109 0.02582945 0.01358178 -0.00004045 -0.03768833 -0.15031052 -0.03273766 H -3.51404548 -3.77912140 -0.39277890 0 0.11939512 -0.02332206 0.01491727 0.01210064 0.04188085 0.17331316 -0.11930656 H -4.78061152 -3.22953415 -1.50386047 0 0.11085181 -0.00634892 -0.02278653 -0.02126240 -0.03977890 0.00972359 0.22973052 H 6.73807859 1.15385962 -1.08911812 0 0.15956177 0.00730339 -0.00080107 0.02087285 -0.15381019 0.02083466 0.00457291 H 5.69175434 -0.27538195 -0.91805351 0 0.18456036 -0.02187411 0.00537979 -0.00392953 -0.06431690 0.27252764 0.02965574 H 5.27455187 1.00044727 -2.08494544 0 0.18229233 0.00375145 -0.01954334 -0.01222031 0.11181363 -0.02622340 0.20833209 H -1.64404130 1.90968418 -0.95249259 0 0.14816304 0.01444928 0.01820953 0.00192372 -0.07294369 -0.05028662 -0.08668572 H -1.74313211 1.68127060 -2.71148038 0 0.15544923 0.00818885 -0.02119673 -0.00006418 0.05877918 -0.02996079 0.05689397 H -1.10850847 0.39320245 -1.66998017 0 0.16529690 -0.02109711 0.00028387 0.01416971 0.04457312 0.16588016 -0.15075924 H -4.25522566 2.33206201 -2.48178911 0 0.15218034 0.00770292 -0.02201964 0.00364344 -0.07372657 0.02038745 0.06655389 H -3.90125442 2.51755071 -0.75210369 0 0.15292697 0.01255106 0.01711284 0.01138707 -0.03304209 -0.06144121 -0.09573440 H -5.23738909 1.49007988 -1.26183760 0 0.11096219 -0.00851979 0.00649645 -0.01983220 -0.09822427 0.24171780 -0.05820497 H 4.88679075 2.60233593 -0.21608551 0 0.03621075 0.03684151 -0.00813977 0.00229669 -0.16761911 -0.01041264 0.11112256 H 0.95742232 -2.38576341 3.75487876 0 0.17260270 0.02096966 0.01756032 0.00058878 0.06935399 -0.33945709 -0.50365061 H 0.35134900 -3.94866729 2.97675276 0 0.15524164 -0.02186667 -0.00197626 -0.01585231 0.35773081 0.39815161 -0.03887436 H 3.33381009 -2.95280194 3.04760551 0 0.17218862 0.01724107 0.01212431 0.01773106 -0.46690053 -0.21636820 -0.33369359 H 2.72890449 -4.51647615 2.27040243 0 0.15656435 -0.02624272 -0.00754183 0.00193837 -0.12283701 0.51960260 0.09360439 H 1.23502553 -3.17384815 0.71892190 0 0.14957418 -0.01357631 -0.02536388 -0.00977084 0.17408845 0.23361640 0.46738973 H -3.32054663 0.09544741 -0.63744140 0 0.10194999 -0.00912715 0.02409977 0.00302782 0.00377250 -0.11517125 0.07548966 H -3.49399209 0.17693751 -3.67102265 0 0.15506798 0.01442176 -0.02364891 0.00246453 0.15038627 -0.26426271 -0.00191122 49 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([N:14]([C@@:24]([C:9](=[O:3])[N:12]([C:18]([H:36])([H:37])[H:38])[H:28])([C:23]([C:22]([C:20]([N:13]([C:10]([N:11]([H:26])[H:27])=[N+:16]([H:31])[H:32])[H:29])([H:41])[H:42])([H:45])[H:46])([H:47])[H:48])[H:49])[H:30])[C:17]([H:33])([H:34])[H:35].[O:2]=[C:8]([O:6][H:25])[C:19]([C:21]([N+:15](=[O:4])[O-:5])([H:43])[H:44])([H:39])[H:40]" energy=-34090.548093626516 dipole="-0.4065270721912384 2.171269655227661 0.002038018312305212" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 4.38599443 -0.43446556 -1.88797283 0 -0.62346947 0.00071972 0.03277934 0.02747358 -0.32659298 -0.31024149 0.05971920 O -6.07470179 0.50718063 6.03458500 0 -0.56956780 -0.04428136 0.00539542 -0.06720143 1.08368587 0.72550851 0.19768180 O 1.17865384 -4.33099031 -1.17562258 0 -0.60318172 -0.03195351 0.02728710 -0.00744986 0.18068203 0.55297738 0.42548439 O -2.77817082 1.18424463 1.85980701 0 -0.49625385 -0.02140686 0.01377354 -0.00204779 -0.49113756 0.24408403 0.05339967 O -4.73261929 1.99469888 1.32705998 0 -0.36601195 -0.00082892 -0.01814662 -0.03119272 1.37297928 -0.50978196 0.87067878 O -4.33522415 1.88469577 6.46756935 0 -0.63938785 0.01362632 -0.02855764 0.04673260 -0.19757429 -0.39177296 -0.46823952 C 3.64859033 -0.58864039 -2.85218549 0 0.79150951 -0.01527141 0.02717328 0.00463162 1.45466840 0.81933028 0.54802966 C -5.02776098 1.02074432 5.69593716 0 0.82229465 0.02170037 0.02653821 0.01485706 -1.72511804 -1.05875194 -0.04543229 C 1.43577588 -3.55052590 -2.07893372 0 0.65475833 -0.02798030 -0.00939485 -0.01437950 -0.02822573 -0.21075565 0.69639999 C 0.10110883 2.35665393 0.48130041 0 1.01309037 0.00919796 -0.00353866 0.00493039 0.04669879 -1.14413726 0.35995048 N 1.20116091 3.04143047 0.33575749 0 -0.93490887 0.00851266 -0.00286005 0.00602610 1.85580444 0.20806913 0.05727798 N 1.12341678 -3.93064761 -3.32625318 0 -0.55965084 0.04062533 -0.05331862 0.02017083 -0.14309365 0.07785709 -1.44545591 N 0.10269122 1.08973837 0.86066771 0 -0.64500159 -0.04654477 0.01062782 0.06568099 -0.04320006 -0.73991388 0.38620475 N 2.54666567 -1.34793055 -2.82852411 0 -0.61392576 -0.04252251 0.06611744 -0.01559344 -1.30430984 -1.07157826 -0.13447607 N -3.86458874 1.69299531 2.14253187 0 0.71786588 -0.02357829 -0.03207130 0.01099745 -0.74127471 0.39044785 -1.34163487 N -1.02410066 2.96657562 0.23777531 0 -0.95396560 0.01024268 -0.00591405 -0.00877544 -1.88069272 0.53602260 -0.31912661 C 3.95131278 0.11931813 -4.15227890 0 -0.67889708 0.00910029 -0.00994929 0.01882212 0.00595751 -0.11886042 -0.00601874 C 1.30461371 -3.28523612 -4.62858677 0 -0.18480410 -0.03892248 0.07285786 -0.01285544 0.17841527 -0.18330373 0.29666752 C -4.47916222 0.68459225 4.31959248 0 -0.44304907 0.02697532 -0.02249343 0.01029675 0.60172480 0.24848449 -0.18553345 C 1.27319348 0.27231422 1.24410462 0 0.00130801 0.02566680 -0.04367394 -0.05188993 0.38901111 -0.04204997 -0.57506454 C -4.14504004 1.97083628 3.55386019 1 -0.25474697 -0.04851616 0.00150159 -0.00548542 -0.34254211 0.43564636 1.51601923 C 2.02570891 -0.31087849 0.03853676 0 -0.30073804 -0.02307547 -0.01698039 -0.03081887 -0.29013824 -0.19261326 -0.09438468 C 1.23973393 -1.40413070 -0.71087301 0 -0.25924408 0.02044612 -0.00589773 0.03552283 0.10298862 -0.04067636 0.29755694 C 2.11420798 -2.20767522 -1.70635772 0 0.00431567 0.07160947 -0.04028585 0.01004981 0.14478935 0.60622096 -0.06932080 H -4.85092068 1.95737171 7.28811264 0 0.48794159 0.00221740 0.01079726 -0.00444794 0.18281579 0.06143241 -0.11815407 H 2.07934642 2.58046913 0.50141615 0 0.44894516 -0.00735879 0.00202966 0.01327779 0.10179150 0.31227824 -0.12779550 H 1.18016517 4.00379801 0.05521543 0 0.44533712 0.01430952 -0.00413605 0.00101544 0.18015693 -0.03403496 0.03170799 H 0.71295142 -4.85303736 -3.34493899 0 0.38019276 -0.01678769 -0.00020400 -0.00706107 0.08429839 0.14378463 0.12418982 H -0.80058604 0.65243506 0.96364260 0 0.41994748 -0.01030518 0.00453018 -0.01556017 0.05318660 0.14163420 -0.01448922 H 2.01567173 -1.39562237 -3.68276930 0 0.36290416 -0.00236030 -0.01542520 -0.00845751 0.15983605 0.11805661 0.32435903 H -1.89423096 2.47532201 0.37275904 0 0.45204499 -0.00623871 0.00210809 -0.01273058 -0.04734249 0.14567871 -0.01803551 H -1.03264773 3.92507672 -0.05770740 0 0.43989348 0.01386499 -0.00452865 -0.00169061 -0.15528306 -0.06582874 -0.02843313 H 4.89535999 0.65452504 -4.05033350 0 0.21774809 0.00912398 0.00468126 0.02006119 -0.22148547 -0.12725390 0.03176441 H 3.15618968 0.82665974 -4.37811518 0 0.17765298 0.01657428 -0.00355581 -0.01399718 -0.01864021 -0.01238674 -0.18544601 H 4.04204273 -0.61241472 -4.95335770 0 0.18518089 -0.01499746 -0.01542261 0.00634298 -0.08937340 0.11949339 -0.14131014 H 2.36331773 -3.09495521 -4.81586552 0 0.11932220 -0.00155575 -0.00020843 0.03252385 -0.18639369 0.02211147 -0.12677634 H 0.72968847 -2.35945678 -4.68372250 0 0.09669249 0.02080055 0.00191351 -0.02231272 -0.00251937 -0.05613387 -0.19997336 H 0.94368607 -3.95458341 -5.41286278 0 0.14779331 -0.02107470 -0.02056026 -0.01007354 0.01468247 0.13551344 0.27920502 H -5.23133564 0.10675921 3.77308488 0 0.20804764 -0.01248231 -0.01143381 -0.01984479 0.08161908 0.20605513 0.40374175 H -3.58738828 0.06361698 4.43174410 0 0.18596227 -0.01391755 0.00328840 0.02124588 -0.04254529 0.10680078 -0.02925465 H 0.94401509 -0.55116510 1.88223553 0 0.13957341 -0.02897879 0.01417818 -0.00615056 -0.22533718 0.35938102 -0.03998199 H 1.96699572 0.87680030 1.83225393 0 0.10579979 0.01444496 0.01655511 0.02356019 -0.19268726 0.03415374 0.06157939 H -3.28673244 2.46479702 4.01849461 1 0.18215589 0.00929609 0.01992138 0.02158307 -0.01388513 -0.19290419 -0.42854780 H -4.99689770 2.65628624 3.61241770 0 0.18796988 0.01488941 0.00552427 -0.02635923 0.24903406 -0.24724823 -0.39718977 H 2.95316124 -0.74715316 0.41302750 -1 0.17012638 -0.01461230 0.00726157 0.02111584 -0.00110687 0.19579411 -0.11029071 H 2.27615237 0.49798152 -0.64715326 0 0.13580348 0.01340104 -0.02169452 0.00408274 0.23891647 -0.07869437 0.02452077 H 0.39643750 -0.95579171 -1.23869574 0 0.11450814 0.01227097 -0.01449464 -0.01560542 -0.01985672 -0.09115867 -0.06228368 H 0.84222198 -2.09262919 0.03690537 0 0.14769949 -0.01937264 0.01871913 -0.00372567 -0.00113879 -0.13531615 -0.18851054 H 3.01187658 -2.51998663 -1.16728520 0 0.16231589 -0.00664250 0.01634664 0.02479573 -0.02954575 0.10428210 -0.14778282 55 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[N:3]1=[C:9]2[S:6][C:10]([N:21]([C:26]([C:27]([C:25]([H:45])([H:46])[H:47])([H:50])[H:51])([H:48])[H:49])[H:37])=[N:4][N:19]2[C:12]([c:18]2[c:15]([H:34])[c:13]([H:32])[c:17]([O:5][H:30])[c:14]([H:33])[c:16]2[H:35])=[C:11]1[H:31].[O:1]=[C:7]([N:22]([C@@:29]([C:8](=[O:2])[N:20]([C:24]([H:42])([H:43])[H:44])[H:36])([C:28]([H:52])([H:53])[H:54])[H:55])[H:38])[C:23]([H:39])([H:40])[H:41]" energy=-46069.465071060426 dipole="-0.5623365044593811 -1.20205557346344 1.2125061750411987" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 4.07020140 5.99191475 0.69296408 0 -0.64556634 -0.00785070 0.01308601 0.03717715 -0.14715049 -0.32588252 -0.10863913 O 3.00957847 3.49326134 -2.24239802 0 -0.61527878 -0.00059198 -0.03148862 0.00011271 0.14103583 -0.06975647 0.77743709 N -1.88310766 -2.87479663 -3.69750214 0 -0.46489415 0.03365207 0.03334397 -0.00025569 -0.00556349 0.96733022 0.77193683 N -2.33320379 -3.79794312 -0.37109905 0 -0.43248722 0.03828739 -0.06489710 0.01071755 -0.11758837 -1.39980066 -0.02324166 O -1.97640634 2.55922914 2.03942704 0 -0.60170043 0.00310389 -0.06120051 -0.00445609 -0.03127837 0.21244252 0.28492194 S -2.21013737 -5.38357353 -2.49772382 0 -0.04842516 -0.04357421 -0.11317566 0.01211878 -0.08129653 0.13895057 0.65165943 C 2.99123931 6.20140457 0.15293463 0 0.82608521 -0.02340038 0.00825813 0.01670919 1.37837303 0.97213149 0.50673211 C 3.31327367 3.29430175 -1.06612337 0 0.68928534 -0.01089890 -0.04609273 0.02036564 -0.72605294 0.42996344 -1.33855069 C -2.04694080 -3.66935468 -2.67283010 0 0.29522240 0.02120094 -0.02604434 0.00398407 0.15884915 0.40548509 -0.72081947 C -2.40502429 -5.04617214 -0.77185082 0 0.39636800 -0.00656867 0.05908328 -0.00742271 -0.43742460 -0.09446807 1.82072592 C -1.84624636 -1.61665285 -3.08439398 0 -0.08215779 -0.04643518 -0.05565737 0.00340154 0.04351227 -0.19202180 -0.16705380 C -1.98406148 -1.68357158 -1.70912766 0 0.01557643 -0.02297359 0.05377949 -0.00686273 0.04094383 0.51706076 -0.63849086 C -1.82792914 0.21560630 1.57100749 0 -0.36959836 -0.02917472 -0.00676571 -0.00045336 -0.03741441 -0.33203736 -0.67447168 C -2.14088821 1.79753304 -0.21727186 0 -0.29745042 -0.00257060 -0.00959476 -0.00074870 0.04553477 -0.19168510 -0.26936284 C -1.82991278 -0.82967842 0.64176506 0 -0.09773257 0.01537503 0.00121212 -0.00483873 0.01394123 0.46565729 0.06152406 C -2.13903570 0.75425738 -1.15094602 0 -0.11067151 -0.00046631 0.01034003 0.00249535 0.01085257 0.11750430 0.66227764 C -1.98373401 1.53179109 1.14120495 0 0.42371333 0.06092754 0.03516822 -0.00121974 0.04885313 -0.64794934 0.12601089 C -1.98583746 -0.57828587 -0.73271495 0 0.01288696 -0.00649241 -0.00740452 -0.00104843 -0.03833187 -0.32519266 0.43426675 N -2.11418009 -3.03439999 -1.47272694 0 0.09552705 -0.00349092 0.07177212 -0.01112625 0.10625843 0.08296011 -0.59017128 N 4.40296936 2.60378551 -0.70578474 0 -0.56759334 -0.02675219 -0.06706887 0.05146024 0.57633823 -0.25996163 0.53151035 N -2.65107512 -6.06756496 0.13147680 0 -0.52406931 0.04332317 0.05292523 -0.00622698 0.20291699 0.66368622 -0.80453771 N 2.11354971 5.23708677 -0.11449546 0 -0.61668062 -0.07395746 0.00519745 0.01764533 -0.71693355 -1.11976886 -0.20772475 C 2.59525442 7.60517883 -0.24029648 0 -0.68989295 0.01502837 0.00252846 0.00908268 -0.05776577 -0.05836378 0.04953479 C 5.37481546 2.03230929 -1.63861573 0 -0.16432916 0.03645265 0.05361044 -0.06375585 -0.29260498 0.09789329 0.00579042 C -0.76244527 -6.11198854 2.54930496 0 -0.41274151 -0.01250205 -0.00611091 -0.04412284 -0.02418358 -0.18791370 -0.02489226 C -3.06588840 -5.84317780 1.52926421 0 0.01584492 -0.01597563 -0.06117310 0.04674523 -0.04818639 -0.47851649 -0.00427105 C -2.18885517 -6.66266298 2.47551298 0 -0.24770884 0.02225924 -0.01326267 0.03523552 0.22470342 0.27931234 0.07070164 C 1.08810818 3.04544497 0.13995402 0 -0.51773405 0.01351961 -0.00387406 0.02415585 0.32975614 0.07065438 -0.19678921 C 2.40960503 3.81830668 0.06703874 0 0.02206777 0.06520107 0.00017318 -0.05260962 -0.07057342 0.04495907 0.31523189 H -1.92427027 2.21087408 2.94326711 0 0.44670314 -0.00258981 0.01184926 0.00029295 -0.01882448 0.11702146 -0.59247124 H -1.71316588 -0.69208741 -3.63763976 0 0.14382978 0.02491426 -0.01811553 0.00488838 0.00446579 -0.47564349 -0.04430851 H -1.70305836 -0.00991861 2.62431741 0 0.15343636 -0.01222295 0.02179992 0.00331253 -0.00403445 0.06704793 -0.05657753 H -2.26308537 2.82525063 -0.54346734 0 0.16738489 0.02461022 -0.00755670 -0.00329809 0.01406270 -0.17369701 0.05719949 H -1.69768941 -1.84269929 1.00458443 0 0.15351810 -0.02840691 0.00897570 0.00305325 -0.07179949 0.14070234 -0.17770189 H -2.26841259 0.99505782 -2.20123434 0 0.14621356 0.00683310 -0.02782938 -0.00391190 0.00303715 -0.08948058 0.21193413 H 4.59128714 2.51638055 0.28045657 0 0.34976193 -0.00205721 0.01777835 0.00644005 0.03194365 0.08635759 -0.21956089 H -2.76538873 -6.99681711 -0.26342896 0 0.35891286 -0.01815891 -0.00805480 -0.00164105 -0.01704738 0.54086769 0.36421028 H 1.26217926 5.47913074 -0.59188402 0 0.37442258 0.00284928 -0.00832292 -0.01481596 0.11986239 -0.11974462 -0.06775936 H 2.51499200 7.65976095 -1.32453060 0 0.18843848 -0.00000461 -0.02216452 0.00195874 -0.11232730 0.10693553 0.00296867 H 1.64073479 7.85574150 0.21765372 0 0.17670384 0.00490988 0.01215636 -0.01722904 -0.08350581 0.12737274 -0.13098909 H 3.36023545 8.29958725 0.10491037 0 0.20692360 0.01055636 0.00802046 0.01733269 -0.13292506 -0.17499536 -0.05482145 H 5.32212973 2.54551649 -2.60183048 0 0.14494488 0.01737688 -0.02544944 -0.00620183 -0.14549610 -0.04510064 0.29934964 H 5.16303349 0.97332251 -1.79445541 0 0.10600953 -0.02762998 -0.00173605 -0.01267347 0.09561950 0.05942100 -0.06914480 H 6.38380003 2.14500594 -1.23915219 0 0.11218799 0.00677213 0.01318887 0.02689465 -0.17702045 -0.00390037 0.02230417 H -0.16948219 -6.69668341 3.25954461 0 0.13373764 -0.01643211 0.01715405 0.00902643 -0.03122507 0.16301334 -0.16033950 H -0.77236390 -5.06858110 2.87957144 0 0.13272811 0.02274084 0.00725009 -0.00480896 0.04559406 -0.16990526 -0.06402135 H -0.27884281 -6.16255808 1.56823814 0 0.14236429 -0.00199026 -0.02462448 0.00568490 -0.06347411 0.06777269 0.21536145 H -4.11218596 -6.14646101 1.64433908 0 0.08113374 -0.01365094 0.00200733 -0.02848709 0.10071450 0.06771398 -0.09050022 H -3.00887418 -4.78681850 1.81360650 0 0.13755837 0.02966061 0.00865404 0.00742331 0.11629127 -0.25545010 -0.54569364 H -2.16515708 -7.70668936 2.14830041 0 0.11559975 -0.02162029 -0.01017738 0.00624312 -0.08485343 0.08420473 0.08111778 H -2.62959576 -6.63714075 3.47695684 0 0.12385865 0.00603916 0.02454299 -0.00590951 -0.05195791 -0.07010420 -0.16410092 H 0.47815558 3.42682338 0.95909345 0 0.17077695 0.00934058 0.01844932 -0.01207144 0.05504843 -0.05695974 -0.07788741 H 1.28661609 1.98675156 0.30827740 0 0.16706291 -0.02294341 0.00251621 0.00552645 -0.11695370 0.06637833 -0.06091392 H 0.54158509 3.15504479 -0.79776239 0 0.16540529 0.00149396 -0.02226568 -0.00847632 0.04280908 -0.09059247 0.07391834 H 2.93313885 3.69061923 1.01631343 0 0.11422950 0.00030836 0.02745559 0.00853320 -0.00705448 0.24383715 -0.05331346 52 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:10]([C:16]1=[C:18]([C:30]([H:45])([H:46])[H:47])[O:8][N:6]=[C:13]1[c:24]1[c:22]([H:37])[c:20]([H:35])[c:19]([H:34])[c:21]([H:36])[c:23]1[H:38])[N:25]([C:14]1=[N:7][C:15]([H:33])=[C:17]([N+:28](=[O:4])[O-:5])[S:9]1)[H:39].[O:2]=[C:11]([N:27]([C:32]([C:12](=[O:3])[N:26]([C:31]([H:48])([H:49])[H:50])[H:40])([H:51])[H:52])[H:41])[C:29]([H:42])([H:43])[H:44]" energy=-52112.725865769295 dipole="0.27045390009880066 0.12428546696901321 -0.7769900560379028" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.14743531 -0.99314415 0.03081591 0 -0.52307421 -0.01491554 0.03816801 -0.03495713 0.41159531 -0.62507778 -0.25984922 O -0.99774969 1.35700190 2.51637530 0 -0.63677776 -0.03287129 0.02315912 -0.00623371 -0.22153656 -0.10485433 -0.35777575 O -4.21672583 2.86952114 0.47308102 0 -0.61244386 0.02754187 0.01263731 -0.01877486 0.18442802 -0.72212237 -0.04121983 O -0.75082529 -7.21729612 -2.71277642 0 -0.41325352 -0.01671291 0.00974473 -0.01141751 0.62242079 0.82811302 -0.49997219 O 0.68224317 -6.70035219 -4.27571344 0 -0.39686322 0.00235434 -0.01614580 0.01557055 -0.40669724 0.25140324 0.59961635 N 2.44090700 2.52454591 -0.30756369 0 -0.30125448 -0.01660901 -0.07488722 -0.06202864 -0.35226542 0.04307387 -0.09320749 N -0.39201307 -3.30569601 -1.42652571 0 -0.44944918 -0.03102230 -0.00661472 -0.00216330 -0.05164780 -0.61453396 -0.05199124 O 1.61939430 2.79268837 -1.44395518 0 -0.13524324 -0.02896829 0.04919117 0.03450647 -0.15797015 -1.39145386 0.41707394 S 1.12670910 -3.87652040 -3.43281245 0 0.01764298 -0.05780764 -0.06368303 0.02700307 0.16365743 -0.05503058 0.18876436 C 0.87669498 -0.69774759 -0.89350373 0 0.82920742 -0.02919090 -0.00354534 -0.00500122 -2.29205275 -0.63624507 1.42430103 C -0.87318659 2.32869840 1.78345025 0 0.82303005 -0.02677742 -0.00056179 -0.01539785 0.54495430 -0.47602451 1.78367233 C -3.81540370 1.70919049 0.39914283 0 0.70588201 0.02029163 0.01985957 -0.03808498 -0.09905962 1.66213012 0.01463111 C 2.26357794 1.26887429 0.02678016 0 0.36358944 0.00410242 0.00885087 -0.00479740 -0.37974024 0.62497014 -1.14026797 C 0.56502581 -2.80014825 -2.15783906 0 0.47798488 0.06124916 0.04856697 -0.00351782 -0.68174124 -0.85155112 0.08979414 C -0.68285209 -4.61347294 -1.77539158 0 0.13817945 0.05815862 0.02987094 0.00183724 0.64568150 0.58101678 -0.27251562 C 1.36735749 0.65274650 -0.92148185 0 -0.50107980 -0.02073272 0.04103162 -0.00516461 1.14841485 1.26366091 -0.48856601 C 0.04536574 -5.10875654 -2.82455873 0 -0.19197534 -0.03293028 -0.04005620 0.02201867 -0.24493518 2.02097321 1.18394744 C 0.98891139 1.63134193 -1.78255188 0 0.39160490 0.05652161 -0.00973900 -0.00212894 0.45173576 -0.19914807 0.39843512 C 4.41732931 -0.60037124 3.23326325 0 -0.11432323 0.00880454 -0.01045252 -0.00751427 -0.18410686 0.14147919 -0.22524580 C 5.08530760 0.20902917 2.31013250 0 -0.14828221 0.00151120 0.00110415 -0.01729159 -0.45042080 0.01487152 -0.09745115 C 3.03643703 -0.77977782 3.12524581 0 -0.13953824 0.01251349 -0.00879443 0.00512908 0.25281110 0.30703753 -0.29931813 C 4.37453604 0.82451171 1.27273703 0 -0.14220862 -0.00026867 0.01864020 -0.01097015 0.03641662 -0.19468996 0.18663263 C 2.32662559 -0.16140865 2.09223938 0 -0.14128333 0.00947211 0.00486798 0.01985423 -0.05648088 -0.06912443 0.06211137 C 2.98842502 0.63110173 1.13744199 0 -0.02885446 0.00737461 0.00838585 -0.00094083 0.54710710 -0.18208997 0.81373423 N 1.09898603 -1.52608132 -1.97493362 0 -0.63358486 -0.03873521 0.01689223 -0.03093856 0.46475175 -0.54903936 -0.88497102 N -4.61497068 0.65325159 0.58530349 0 -0.57375306 0.02095520 0.02362456 -0.08064117 -0.15259603 -1.16935599 -0.01806825 N -1.43154085 2.41569066 0.57625806 0 -0.57321995 -0.05720260 -0.02014064 -0.05706896 -0.82623494 -0.28543055 -1.65664589 N -0.01450256 -6.41974926 -3.29947066 0 0.72069466 -0.03305320 -0.01110143 -0.00051982 -0.08696592 -1.88908494 -0.76625198 C -0.05594524 3.51415277 2.23917556 1 -0.70436299 0.00260292 0.01692361 0.00956588 0.06663797 -0.03441905 -0.18325087 C 0.01684331 1.52930045 -2.92143512 0 -0.56797689 0.00532454 0.01022992 0.01086382 0.31274402 0.63822246 0.08710850 C -6.03939009 0.75215065 0.89553457 -1 -0.17461242 -0.00125067 -0.01725425 0.08634865 0.24808346 0.36759597 -0.06025825 C -2.35654950 1.41057920 0.04387935 0 -0.23247100 0.06841252 0.03350937 0.06819603 0.23643139 -0.05244324 0.64793789 H -1.41493297 -5.20494413 -1.23118234 0 0.16424781 -0.01928537 0.02027296 -0.02458728 0.20376477 0.34791672 -0.11222235 H 4.96520281 -1.07867944 4.04001379 0 0.13618858 -0.01272031 0.02207669 0.01428979 -0.07573611 0.09075726 -0.16583265 H 6.15640783 0.36355698 2.40034366 0 0.14052446 0.00426103 0.00300014 0.02837389 -0.20890778 -0.00739519 -0.05763596 H 2.50376010 -1.38977754 3.84922814 0 0.14580314 -0.01576051 0.01923762 -0.01536038 0.09745976 0.14893912 -0.16098963 H 4.90614319 1.45317483 0.56335258 0 0.14758496 0.01849955 -0.01782633 0.01438621 -0.18660299 -0.12699699 0.09558786 H 1.24782908 -0.28992617 2.06409311 0 0.18646252 -0.00430325 0.00061779 -0.03220871 0.25509506 0.11796761 -0.17614578 H 1.78428757 -1.20770741 -2.64495993 0 0.39631167 0.00573806 -0.01247366 0.01235790 -0.12465484 -0.12368107 0.10578819 H -4.19857407 -0.26472709 0.53863180 0 0.35431400 -0.01813311 0.00027003 0.00624319 -0.11339629 0.23545849 0.08993786 H -1.34176648 3.28600240 0.07972611 0 0.36665815 0.01622224 -0.00870430 0.00093031 -0.16256468 -0.10875312 0.06907967 H -0.71594977 4.36631727 2.38923073 0 0.18855557 0.01539848 0.00543688 -0.01462870 0.07779846 0.09629099 -0.02918662 H 0.43570462 3.26055503 3.17736244 0 0.20883410 -0.00825189 0.01811141 0.00822132 -0.13524196 0.01642153 -0.17943813 H 0.69635838 3.75058889 1.49018633 0 0.19397472 0.00178555 -0.01473131 0.01763573 0.03159074 0.18956052 0.00613428 H -0.49088541 0.56099981 -2.92919016 0 0.19196866 -0.02178586 0.00072727 -0.01135250 0.24005885 0.20833518 0.14735389 H 0.54351383 1.66102481 -3.87061954 0 0.18402804 0.00454335 -0.01965519 0.01349998 -0.18172580 0.03317657 0.07793462 H -0.73880076 2.31416440 -2.83001995 0 0.18634573 0.01896702 0.00318425 -0.01491128 0.11478642 -0.09831853 -0.11830553 H -6.17535019 1.32056761 1.81816518 0 0.13013794 0.01785814 0.02474083 0.00366031 -0.04729211 -0.06599067 -0.15014488 H -6.55753899 1.27117372 0.08647892 0 0.12267388 0.01673859 -0.02421482 -0.00758008 0.00204586 -0.05261249 0.15615191 H -6.46827173 -0.24293050 1.01993620 0 0.11933602 -0.02840354 0.00369828 -0.01047183 0.22099759 0.13089494 -0.05790292 H -2.09159851 0.42806563 0.43887913 0 0.16741712 -0.02350028 0.01582841 0.01215127 0.27942678 0.22611040 -0.03331496 H -2.27199340 1.36864698 -1.04000008 0 0.13690685 0.00203535 -0.02778916 0.00481878 0.01576504 0.09252027 0.00031265 48 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([O:6][H:25])[C:13]1=[C:12]([H:26])[C:11]([C:21]([C:22]([C:19]([H:36])([H:37])[H:38])([C:20]([H:39])([H:40])[H:41])[H:44])([H:42])[H:43])=[N:5][C:8](=[O:2])[N:14]1[H:27].[O:3]=[C:9]([N:16]([C@@:24]([C:10](=[O:4])[N:15]([C:18]([H:33])([H:34])[H:35])[H:28])([C:23]([H:45])([H:46])[H:47])[H:48])[H:29])[C:17]([H:30])([H:31])[H:32]" energy=-32164.794689751663 dipole="0.3869011104106903 -2.016894817352295 0.5303632020950317" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 3.59559083 -1.46751070 4.64993095 0 -0.55030656 -0.03399266 -0.02611645 0.05478290 -1.30485678 0.63718581 0.37904313 O 0.37524191 2.72921705 2.49584961 0 -0.67756957 0.05648682 -0.02083096 -0.02993939 -0.12603943 0.48038661 -0.06954192 O -2.93541265 3.66378140 -1.20198953 0 -0.63110203 0.01636721 -0.03984304 0.00291436 0.21146481 -0.61210561 -0.04588868 O -0.19014175 2.03855157 -1.75847900 0 -0.57069814 0.03397412 0.02861376 0.01128309 -0.77326041 -0.21765509 0.02250962 N 0.83859539 0.95693970 1.17373121 0 -0.59311485 0.01471881 -0.01210104 0.00666013 0.73466635 -1.28155899 0.05089038 O 2.02689314 -0.41739526 5.89838791 0 -0.62272662 0.02754575 -0.01469260 -0.04174134 0.16923061 -0.04867333 -0.82005227 C 2.61213756 -0.74988854 4.72377586 0 0.72573417 -0.00353272 0.04808703 -0.00446678 1.81143939 -0.94121504 0.12308338 C 0.88389945 1.63356352 2.37088966 0 0.96531618 0.00060316 -0.00555032 0.00306172 -1.26883984 1.58772945 -0.25208303 C -2.73246741 2.96702576 -0.21559690 0 0.85641879 -0.00741299 -0.03125254 0.00801557 -0.64402741 1.98838651 -0.52905536 C -0.93436366 1.15435135 -2.16185141 0 0.63386446 0.01745574 -0.02338401 0.02092462 0.58682245 1.57248580 1.41500556 C 1.40721786 -0.21828185 1.09773695 0 0.49385568 0.00991294 -0.00680254 0.00013692 -0.02125548 0.40909341 1.02022314 C 2.04401278 -0.82681334 2.27602696 0 -0.43627760 0.00814688 -0.02209467 0.00362426 0.23552112 0.08830686 0.46958968 C 2.04755974 -0.16481318 3.48636603 0 0.18613231 0.06278948 -0.00989115 -0.02360105 -1.60942733 0.96754283 -1.95846927 N 1.42543483 1.08112442 3.49704504 0 -0.59886068 -0.04089934 -0.00631937 0.01644900 1.44895947 -2.13832092 1.12640703 N -0.49371281 0.39042258 -3.16983175 0 -0.57813382 -0.04254426 -0.02836988 -0.04602729 -0.10934576 -1.50149632 -1.08940339 N -2.52221966 1.64591825 -0.25338298 0 -0.63992220 -0.01755141 -0.07351269 0.02110476 0.70293403 -1.52611160 -0.31917435 C -2.79569340 3.59592986 1.15613639 0 -0.72427022 0.01684304 0.00492216 -0.00536923 0.10603083 -0.11603004 -0.00506247 C -1.12334454 -0.78151947 -3.77842498 0 -0.17651100 0.07018235 0.03348834 0.02946337 -0.06516733 0.54991293 0.00885477 C 0.98075265 -3.06508684 -1.50179327 0 -0.46556553 0.01609798 0.02245945 0.02042282 -0.10949327 -0.01966775 0.21898419 C 3.19429159 -2.60282707 -0.44503012 0 -0.47659767 0.00699848 -0.00455801 -0.03214445 -0.13289306 -0.06594303 0.31971741 C 1.30157232 -0.90940213 -0.24524540 0 -0.37866387 -0.01886612 0.00475987 0.01385317 0.01589976 -0.64995599 0.27874961 C 1.67676222 -2.40764499 -0.30302769 0 0.04283984 0.00871773 -0.02101660 0.00935529 0.26656544 0.23413977 -0.43787107 C -3.52903199 0.96656781 -2.39014888 0 -0.49852178 0.00745073 0.02504380 0.02473759 0.35285828 0.12791365 -0.35992229 C -2.29425454 0.85304099 -1.47170520 0 0.07798079 0.05460548 0.03867904 -0.04381914 -0.57255542 0.28815743 0.05706868 H 2.54769135 -0.87530845 6.57620955 0 0.48243642 -0.00472564 0.00977530 0.00472153 -0.11230838 0.12290435 -0.03991185 H 2.50236988 -1.80683434 2.22025514 0 0.20707193 -0.02386812 -0.00181861 0.01280765 -0.09804176 0.25042498 0.02736838 H 1.38193083 1.63923097 4.34348440 0 0.40610352 0.01039797 0.01448507 -0.00163516 -0.05171483 -0.16547056 -0.35192296 H 0.39507416 0.69073528 -3.54180884 0 0.36665162 0.00583922 -0.00672835 0.01506813 -0.19994816 0.01949154 0.15278065 H -2.31846118 1.20687747 0.62742501 0 0.36476398 -0.00596264 0.01630468 0.00474758 0.23303439 0.02651589 -0.16374452 H -3.45925355 3.02105212 1.79737246 0 0.16521546 -0.00916328 0.01045104 -0.01443524 0.04471709 0.00031587 0.20570490 H -1.79480648 3.62154317 1.57790327 0 0.22951847 0.00180252 0.00668121 0.02359935 0.05689099 -0.08933603 0.17732228 H -3.16653180 4.61472368 1.05873942 0 0.20395443 0.01927445 -0.00566631 -0.00572645 0.01450044 -0.20636654 -0.06036638 H -1.86282086 -0.46004257 -4.51463413 0 0.10905255 0.01801630 -0.01836333 -0.01737810 -0.01755956 -0.27275679 0.01806781 H -1.60784590 -1.40092707 -3.02182436 0 0.11098894 -0.01312120 0.02288379 -0.01250305 0.06416095 0.04620453 -0.12497865 H -0.36761874 -1.38105786 -4.28876019 0 0.11967810 -0.01381667 -0.01412899 0.02268131 -0.08028290 0.11454788 0.17794916 H 1.27637565 -2.57940149 -2.43743682 0 0.14420378 0.01369859 -0.01647250 0.00869517 -0.04499252 -0.06742122 0.14370155 H 1.24535549 -4.12565088 -1.56092525 0 0.14565253 -0.02213904 0.00283316 0.00866648 -0.04591055 0.19722104 -0.05422826 H -0.10630526 -2.99139452 -1.39988554 0 0.12866397 0.00245853 0.00659023 -0.02240883 0.13760836 -0.02196844 -0.10105246 H 3.55228472 -2.17756081 -1.38800728 0 0.14566027 0.00891987 -0.02062352 0.00399336 -0.10062424 -0.04562556 0.13756277 H 3.73641801 -2.11915231 0.37131488 0 0.14593662 0.01339746 0.01875811 0.00859803 0.01887440 -0.06182779 -0.14406909 H 3.44161463 -3.66886425 -0.43201116 0 0.14348267 -0.02376484 0.00044043 0.00092692 0.02017385 0.19169605 -0.02421902 H 0.26070508 -0.80521649 -0.56085920 0 0.17189148 0.00201904 -0.00728039 -0.02283962 0.16114511 0.19698729 0.03886322 H 1.90609038 -0.35074678 -0.96654350 0 0.17673808 0.01153436 -0.01438009 0.01513948 -0.14835195 0.01268040 0.10181613 H 1.32479203 -2.91208982 0.60284740 0 0.10140920 -0.01385488 0.02070071 -0.00961267 0.05827012 0.10531875 -0.06447656 H -4.44210291 0.90635848 -1.79666662 0 0.16243587 0.00181961 0.01574518 -0.01760613 0.19850473 0.04225836 -0.01284548 H -3.54703283 0.15862858 -3.11767244 0 0.13163067 -0.01777854 -0.01569261 0.00175467 0.00511972 -0.02051143 -0.00717048 H -3.51516891 1.91606569 -2.92651391 0 0.18219419 0.02506609 -0.00805045 0.00354415 -0.07646102 -0.12564254 0.17924403 H -2.24207425 -0.18621927 -1.15137315 0 0.09116415 -0.02775392 0.00854684 -0.00580779 0.05702729 -0.06469323 0.18350083 46 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:10]([N:17]([C@@:25]([C:14](=[O:5])[N:15]([C:19]([H:37])([H:38])[H:39])[H:30])([C:24]([O:9][H:29])([H:44])[H:45])[H:46])[H:33])[C:18]([H:34])([H:35])[H:36].[O:2]=[C:11]([O:6][H:26])[C:20]([N:16]([H:31])[H:32])([C:23]1([H:43])[C:21]([C:12](=[O:3])[O:7][H:27])([H:41])[C:22]1([C:13](=[O:4])[O:8][H:28])[H:42])[H:40]" energy=-36742.72279586142 dipole="-0.3840843737125397 1.1304758787155151 0.8828218579292297" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 1.60457551 -3.41942239 -0.60817695 0 -0.62941569 -0.00955028 -0.01096359 0.04037848 -0.18672433 0.18866166 -0.37097460 O -1.81537163 1.24151444 4.98099995 0 -0.56348163 -0.05025463 -0.01000371 0.05163116 -1.09316647 1.13818169 -0.13711709 O 0.63122189 4.79317093 0.10547526 0 -0.60399240 0.03607723 -0.05968791 -0.03230061 0.62843764 -0.49670881 0.94587821 O -0.57450813 0.08776663 0.34780565 0 -0.59787494 -0.00472066 -0.06554782 0.03484719 -0.52236307 -0.17746732 0.97870487 O 0.42985240 -4.00334167 -3.75046372 0 -0.60888028 -0.03293844 -0.00322101 -0.00347934 0.20262967 0.57947630 0.28990850 O -3.49593759 2.71510243 5.32381296 0 -0.63561100 0.03282058 -0.03197924 -0.01433882 0.42502481 -0.27975473 -0.50244647 O 1.83599281 3.98044395 1.83592117 0 -0.64128804 -0.04210565 0.03735079 -0.01368340 -0.53601331 -0.11728391 -0.23304477 O -1.63130200 -0.20991421 2.32010794 0 -0.60689586 0.02689704 0.05981661 0.00514582 0.48563284 0.45592356 -0.27674812 O 2.28152061 -0.14367217 -3.42388892 0 -0.65780181 -0.05416280 0.01501919 -0.04963338 0.09753471 0.38316402 -0.56964821 C 0.41829142 -3.12066388 -0.65956098 0 0.82972074 0.00317907 -0.01880082 0.02373028 1.18075228 -0.79268336 0.85492462 C -2.52413893 2.14504385 4.56934023 0 0.71720302 0.00556499 0.04357968 -0.02516449 1.58573365 -1.13616240 -0.06782974 C 0.74324352 4.02393055 1.04161978 0 0.83156163 0.00703115 0.01520756 0.03558392 -1.48441935 0.24010061 -1.28294957 C -0.80422413 0.45202214 1.48560619 0 0.82771736 -0.02596107 0.01588286 -0.01859290 0.63096356 0.57419646 -1.31939745 C 1.08390105 -2.96458888 -3.67995715 0 0.66996986 -0.04137968 -0.01661208 0.01161570 -0.97745311 -1.55002785 -0.19214159 N 2.15574074 -2.76646829 -4.45593166 0 -0.56327540 -0.06796030 -0.04625892 0.01472237 0.97347409 1.14373636 0.06128497 N -2.88598704 4.05231333 2.90772367 0 -0.84448332 -0.06026768 0.00142710 0.03391651 -0.24828309 -0.58055335 0.18437842 N -0.10102394 -2.29927278 -1.57309735 0 -0.59130859 0.02649987 -0.05383838 0.04964923 -0.31572619 0.63944405 -1.45580947 C -0.54136080 -3.67152238 0.36839816 0 -0.68371266 -0.01051550 0.01345420 0.00570825 -0.01708180 -0.10883609 -0.17233610 C 2.70503306 -3.73917866 -5.39662552 0 -0.17958088 0.05585152 0.05780012 -0.03710683 -0.53819543 -0.05785000 0.34539941 C -2.31585431 2.70134640 3.13219357 0 -0.00290692 0.06612409 -0.03858295 -0.00238306 -0.24194181 1.50972354 0.12638533 C -0.41190115 3.06924582 1.32935810 0 -0.31353596 -0.02284523 0.01526666 -0.01260581 0.72351015 -0.55092847 0.93144631 C -0.10742217 1.71212995 1.98631036 0 -0.32057256 0.02641627 -0.00475013 -0.00548016 -0.76616424 0.48766363 1.00637960 C -0.82320309 2.80341744 2.78389525 0 -0.08907562 -0.00306893 -0.02081745 -0.01756212 0.27915850 -0.92487657 -0.18221995 C 1.72998381 -0.84237301 -2.32107210 0 0.01224213 0.01588296 -0.07730387 0.00448786 0.12480697 -0.11434538 0.75133961 C 0.61864311 -1.81235754 -2.76062822 0 -0.05923479 -0.01243137 0.07074843 -0.02054932 0.48959121 0.31314170 0.49834585 H -3.46790528 2.23697186 6.16733456 0 0.47369832 -0.00427563 0.01042974 -0.00108569 -0.06032946 0.10501788 -0.14227733 H 2.43062592 4.65400171 1.47264767 0 0.47274524 0.00739442 -0.00274302 0.00862751 -0.04154860 -0.10734952 0.12716560 H -1.93434989 -0.98497659 1.82794595 0 0.45703012 -0.01079576 -0.00336390 -0.00502159 -0.01291849 0.02130828 0.04147642 H 2.78066826 0.60563719 -3.08252597 0 0.44547048 0.00970471 0.00353143 0.00553553 -0.13628390 -0.25968963 -0.15662704 H 2.60143590 -1.86064804 -4.37524986 0 0.38049886 0.01763658 0.00266904 0.00663910 -0.01077124 -0.26644987 -0.11530986 H -2.33498788 4.76299143 3.38952136 0 0.35788211 0.01063028 0.00106707 0.01170344 -0.38702637 -0.33410215 -0.06979280 H -3.85624790 4.08527517 3.22896218 0 0.36597806 -0.00259692 0.00109068 -0.01554716 0.59045488 0.16542742 -0.05099574 H -1.08165157 -2.08987188 -1.50861347 0 0.36424997 0.00466139 0.00149093 -0.01745708 0.16142826 -0.03498542 -0.11108101 H -0.00076335 -4.35385036 1.02334285 0 0.21075886 -0.01341866 0.01013350 0.01436570 -0.08246622 0.18865675 -0.12311201 H -0.95335859 -2.85161591 0.94827491 0 0.15110044 0.01559101 0.01189223 -0.00220833 -0.16434918 -0.00123274 0.09088852 H -1.33562112 -4.21232271 -0.14300708 0 0.18662937 -0.01407154 -0.01283094 -0.01233125 -0.13715942 0.04486908 0.13734566 H 2.85244679 -4.69600296 -4.89139795 0 0.13141444 -0.02325465 0.02006294 -0.00042537 -0.04081720 0.11474619 -0.12547736 H 3.66098571 -3.38537288 -5.78409100 0 0.11653844 0.01133715 -0.00896044 0.02636540 -0.19499022 0.07255256 0.15341067 H 2.00797296 -3.88260245 -6.22383642 0 0.11611181 -0.00005730 -0.01738212 -0.02454412 0.12391607 -0.10775758 0.01616392 H -2.82256579 2.01081181 2.45238590 0 0.15117331 -0.01379488 -0.02280283 -0.01203123 0.09882136 0.04378329 0.15334001 H -1.20309782 3.11244488 0.57423681 0 0.21665171 0.00172017 -0.01754791 -0.02029558 0.48724458 0.06907386 0.41103646 H 0.93142718 1.50630331 2.26000476 0 0.20440604 -0.00217886 0.00782216 0.02657918 -0.42055285 0.17299144 -0.17223470 H -0.22923973 3.29416943 3.56301165 0 0.15157434 0.01109743 0.02124682 0.01801368 -0.17429951 -0.23414530 -0.42660114 H 1.30912781 -0.11645995 -1.62395179 0 0.10509389 0.02057301 0.01860598 -0.01839435 -0.18430679 -0.23639636 0.06356255 H 2.52274990 -1.39325178 -1.81305599 0 0.10305331 -0.02107350 0.01222027 0.02312726 -0.18558069 -0.10861906 0.07039366 H -0.08341622 -1.22630525 -3.35110426 0 0.14244774 0.01811823 -0.01422259 -0.01670099 -0.12758191 -0.07426137 0.01511164 58 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[C:5](=[C:6]1[C:19]([H:48])([H:49])[C:20]([H:50])([H:51])[C:24]2([C:23]([C:17]([H:42])([H:43])[H:44])([C:18]([H:45])([H:46])[H:47])[H:55])[C:21]([H:52])([H:53])[C:22]12[H:54])([H:27])[H:28].[O:1]=[C:3]([N:14]([C@@:26]([C:4](=[O:2])[N:13]([C:16]([H:39])([H:40])[H:41])[H:34])([C:25]([c:12]1[c:10]([H:32])[c:8]([H:30])[c:7]([H:29])[c:9]([H:31])[c:11]1[H:33])([H:56])[H:57])[H:58])[H:35])[C:15]([H:36])([H:37])[H:38]" energy=-30430.77865002733 dipole="-0.6117250919342041 0.13919450342655182 1.251743197441101" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.64475667 7.07558012 -0.18267691 0 -0.62999701 -0.00086500 -0.03320159 0.02744201 -0.16025895 -0.40547782 0.06640939 O -2.56768870 3.35865521 -0.45040271 0 -0.59982717 -0.02629507 -0.03562354 -0.00947734 0.54459447 0.19881217 0.12205713 C -0.13739444 7.06485701 0.75690943 0 0.81638688 -0.02050855 -0.02001556 0.00976955 1.09022534 1.23220646 -0.94538635 C -2.09050918 3.88076711 0.54826677 0 0.67592043 -0.02412358 0.00651021 -0.02229372 -0.22566372 0.23113385 -1.51044357 C 3.66675115 -6.18381882 0.07662437 0 -0.55675900 -0.01747574 0.00257485 0.02787189 -1.61706054 1.40645540 -0.32961076 C 2.62927961 -5.31418610 -0.14788224 0 0.17965707 0.02548248 -0.00507873 -0.02740551 2.29885244 -2.52853251 0.17248073 C 0.39262059 -0.07754543 -0.85435820 0 -0.16466147 0.02119136 0.00436494 -0.00454440 0.03341335 0.73364335 0.38552675 C 0.82484579 1.01894820 -1.61858094 0 -0.10889733 0.00371104 0.01496122 -0.01087892 -0.25552133 0.23351741 0.85852772 C 0.01685565 0.10477155 0.48845309 0 -0.12837654 0.01878078 -0.00891681 0.00157070 0.24943946 0.70307380 -0.56060112 C 0.86627817 2.30220246 -1.04668760 0 -0.18506922 -0.00854225 0.00103475 -0.01064084 -0.30382240 -0.94006968 0.43211955 C 0.06275527 1.38747787 1.06232262 0 -0.19332141 -0.00740629 -0.01101713 -0.00334109 0.23153397 -0.25153783 -1.12568581 C 0.48072442 2.49031711 0.29328620 0 0.10528453 0.01257288 0.00111179 -0.00576460 -0.16341592 -0.32741550 -0.13741085 N -2.75948763 3.75508642 1.70386732 0 -0.57904160 0.02733643 0.05647305 0.02593081 -0.11541671 -0.04357256 1.59770918 N -0.82083285 5.98565483 1.13427556 0 -0.62466222 -0.06516208 -0.03894694 0.01292240 -1.15958583 -1.29121661 0.39968169 C -0.37568000 8.32404709 1.55712175 0 -0.68730885 0.01820014 -0.00387534 0.00719545 -0.04412539 -0.03908155 -0.00843512 C -2.42178369 4.24205208 3.04286599 0 -0.18359910 -0.02592446 -0.07484749 -0.02219188 -0.00850859 -0.15444621 -0.46825039 C -1.11424530 -6.12145567 -2.16142797 0 -0.46445686 0.03661373 0.01521338 0.00643156 0.14298959 0.00717209 0.25854662 C -1.59896886 -3.66878486 -2.05280471 0 -0.46224013 -0.02818349 0.01106986 0.02036924 -0.14399074 0.02513383 0.29318056 C 2.24921227 -4.18336344 0.75890440 0 -0.25109211 -0.01353010 -0.02192327 -0.02432708 -0.10831904 0.36289534 -0.27582723 C 0.83429068 -3.77818251 0.30877239 0 -0.23047975 -0.02818324 -0.01280626 0.02721797 -0.23294427 0.17158344 -0.25845852 C 1.51984060 -4.22162437 -2.16520929 0 -0.37482208 -0.01547722 0.01596080 0.00124347 -0.30967775 0.04398652 0.64134932 C 1.68711734 -5.45889139 -1.28820348 0 -0.15720162 0.00746245 -0.00509438 0.01026060 -0.27433625 0.34259924 0.12324159 C -0.93602729 -4.84582520 -1.32803726 0 0.02193794 -0.00091064 -0.02672073 0.00238379 0.40399873 0.20964570 -0.48079699 C 0.54058337 -4.49719763 -1.02264345 0 0.03963843 0.00655126 -0.00086007 -0.00010276 -0.18385360 -0.40227988 -0.27244359 C 0.44123396 3.88797116 0.87830979 0 -0.32260323 -0.00752748 -0.01392132 -0.02012094 0.25820866 -0.59834504 -0.00552569 C -0.78571784 4.69956875 0.42566022 0 0.00504502 0.05187836 0.04515198 0.02966594 0.33665603 0.07295698 0.18886185 H 4.31547356 -6.07335377 0.93964869 0 0.18179467 0.00451722 0.01825785 0.01261204 -0.13377422 -0.03424116 -0.09173603 H 3.86834192 -7.00292683 -0.60691011 0 0.18356395 -0.01631759 -0.01569250 0.00255737 -0.02764612 0.17941163 0.08861150 H 0.34234527 -1.05668592 -1.30814290 0 0.14592673 -0.02637849 -0.01432982 -0.00137879 0.01024704 -0.01380085 0.02610312 H 1.10941815 0.87907422 -2.65155125 0 0.13556398 -0.00341971 -0.02815347 0.00690975 0.00083441 0.00134134 0.01896995 H -0.32690185 -0.73596603 1.07313061 0 0.13144490 -0.02166470 0.01632469 -0.01021827 0.02725149 -0.01431837 0.01173941 H 1.17338741 3.14841390 -1.64448965 0 0.14958486 0.02153996 -0.01610831 0.00698964 0.02460472 0.03513451 0.03593925 H -0.25030875 1.52598834 2.08630347 0 0.13266350 0.00162003 0.02519702 -0.00929175 0.02114276 0.06056641 0.06533360 H -3.59961557 3.20306015 1.61375189 0 0.37342569 -0.00985013 -0.00191940 -0.01446791 0.16762681 0.10401543 -0.07769340 H -1.45823252 6.07728863 1.90526581 0 0.36273542 0.00050255 0.01310592 -0.01166479 0.13865487 0.08633628 -0.13899958 H -0.03988810 8.16903019 2.58035898 0 0.17977673 -0.00296501 0.01904198 0.01048939 -0.11617120 0.11768419 0.09886663 H 0.19154313 9.13790131 1.10610700 0 0.21204558 0.01368810 -0.01192816 0.01261359 -0.09531476 -0.20843127 0.08662642 H -1.43611014 8.56907749 1.53975296 0 0.17791711 0.00623538 -0.00454957 -0.02058115 -0.00869864 0.07856965 0.18419017 H -2.72372961 5.28530216 3.14745355 0 0.09119284 0.02604639 -0.00157311 -0.01492512 0.01113770 -0.01291703 0.27591601 H -2.95905685 3.65244627 3.78858352 0 0.13541266 -0.01848562 0.01785406 -0.01633429 0.11017136 0.10617207 -0.19571269 H -1.35304832 4.14399672 3.23647690 0 0.12216422 -0.00591898 0.00053322 0.02977913 -0.14692277 0.05230174 0.01332909 H -2.17620897 -6.29768276 -2.35882425 0 0.14103356 0.00035285 -0.00159894 -0.02364828 0.19058789 0.06057045 -0.00751315 H -0.59587067 -6.03799772 -3.12157416 0 0.14076072 0.00707960 -0.01793655 0.01274599 -0.08059690 -0.05823825 0.10692406 H -0.72368842 -6.98916388 -1.62130642 0 0.13594921 -0.01529650 0.01711708 0.00942468 -0.05889507 0.10074130 -0.18595608 H -2.65796709 -3.87917662 -2.23041153 0 0.13344607 -0.00911328 -0.00179341 -0.02166574 0.13721123 0.09941297 -0.00183224 H -1.52732289 -2.76121926 -1.44604480 0 0.14224173 0.01707011 0.01716013 0.00466890 -0.03695984 -0.05327884 -0.17261258 H -1.11802423 -3.48179197 -3.01764703 0 0.14172937 0.00046320 -0.01864421 0.01349523 -0.05650980 -0.04035231 0.17247881 H 2.94357133 -3.34834909 0.62289983 0 0.12517999 0.01952057 -0.00917567 0.01557550 -0.05607725 -0.14350110 0.15341900 H 2.26475310 -4.48661041 1.81058621 0 0.13349071 -0.01268946 0.02316168 -0.00337571 0.13104908 0.11529032 -0.26628113 H 0.10823049 -4.08236551 1.06862140 0 0.10648099 -0.01322720 0.01807075 -0.01284206 -0.02650511 0.02789327 -0.25449312 H 0.76855510 -2.69603825 0.19200280 0 0.12134784 0.02786253 -0.00708995 0.00300901 -0.12984936 -0.08836401 0.09270383 H 2.23486090 -3.40367413 -2.03040218 0 0.16498743 0.01676089 0.00914385 0.01728185 -0.26345628 -0.35945266 -0.09734271 H 1.17893195 -4.36542130 -3.19456792 0 0.15970801 -0.00556716 -0.02295323 -0.00924485 0.09026022 -0.01934430 0.49842161 H 1.51896048 -6.44833469 -1.72221076 0 0.14916523 -0.02457169 -0.01034726 -0.00551699 0.16763073 0.50764132 0.15728125 H -1.45719707 -5.00555658 -0.37837040 0 0.09845497 -0.00491649 0.02036199 -0.01422910 0.18215026 0.07879552 -0.03167761 H 1.34718585 4.41753578 0.57967359 0 0.16500594 0.01106677 -0.01125703 0.02060611 -0.21532689 0.17884216 0.04475434 H 0.45111799 3.81538057 1.96539176 0 0.12280958 -0.00500812 0.02238560 -0.00090705 -0.01718455 0.05293651 0.01402504 H -0.66231650 4.90073681 -0.64028090 0 0.16375890 0.00518257 -0.02888677 0.00636306 -0.22543868 0.00763352 0.21716495 53 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:12]([N:28]([C@@:33]([C:14](=[O:3])[N:27]([C:31]([H:48])([H:49])[H:50])[H:41])([C:32]([O:11][H:36])([H:51])[H:52])[H:53])[H:42])[C:29]([H:43])([H:44])[H:45].[O:2]=[C:13]([O:8][H:34])[C:30]([c:26]1[c:17]([H:39])[c:21]([I:6])[c:25]([O:10][c:23]2[c:15]([H:37])[c:19]([I:4])[c:24]([O:9][H:35])[c:20]([I:5])[c:16]2[H:38])[c:22]([I:7])[c:18]1[H:40])([H:46])[H:47]" energy=-70813.78912678595 dipole="0.31545475125312805 -0.3055453300476074 -0.24548248946666718" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -3.35026979 -2.74453211 -6.06016731 0 -0.64665592 0.00384997 -0.02243519 -0.04120320 -0.21801534 0.09567059 0.02255907 O 0.94141066 2.52939773 -2.04593134 0 -0.52876347 -0.04980321 0.00338408 0.03923551 -1.65580499 1.57189894 -0.71696490 O -0.27567664 -2.93827152 -1.40273201 0 -0.61617416 0.01162007 0.03912142 0.01198573 0.31638154 0.37614447 -0.17619750 I -1.46060383 3.93300653 7.34047937 0 -0.00022359 0.00236210 0.03876559 -0.00621656 1.55687666 -1.45632875 -0.42959923 I 2.92865682 -0.35229638 9.03557682 0 -0.01374075 -0.05964855 -0.03276865 0.06536537 -0.99894631 1.05313134 -1.40274262 I -0.33656511 -0.77307802 2.20988202 0 -0.00301307 -0.04281927 0.00913290 0.01395608 0.82135820 1.96701181 -0.19466454 I 3.47042298 4.11481428 3.85889387 0 0.00758076 -0.00638011 0.02540336 0.02620959 -1.47664201 -1.00095701 -1.16759551 O -0.65281421 3.86973262 -2.97456956 0 -0.62333417 -0.04388350 -0.04798108 0.02170028 0.51754516 -0.26136085 0.48179269 O 0.50766271 1.91318452 9.14469814 0 -0.54727095 0.02607957 -0.03458352 -0.02511282 -0.07126956 0.11407627 -0.44708541 O 1.90721178 1.08699834 3.82018328 0 -0.28780916 0.01801704 0.00306045 -0.01628795 -0.06049328 0.11985848 0.04058996 O -0.80960822 -0.55872089 -2.74658513 0 -0.62973183 -0.00057282 -0.06912594 0.01983412 -0.14027947 0.14081158 -0.09108576 C -2.18497944 -2.79237103 -5.70213890 0 0.79575914 0.00762169 0.00758454 -0.01462235 -0.72015530 -0.26610157 -1.59547496 C 0.12353858 3.42894840 -1.94720519 0 0.82221735 -0.01474615 -0.04905037 -0.00613743 1.52350962 -1.40044522 0.69376856 C -0.55839729 -3.49633241 -2.45678878 0 0.68191522 -0.01194271 0.02835052 -0.00150251 -0.29283130 0.81035703 0.59567833 C 0.47804779 2.24639750 5.47515440 0 -0.22337230 0.00347202 0.01665636 -0.01009817 0.00307801 -0.00156528 -0.03972433 C 2.14796925 0.63401878 6.11899519 0 -0.17193705 -0.00235175 0.01825428 -0.00180432 0.31405428 -0.30033961 0.28317875 C -0.00701498 2.05422235 0.83783478 0 -0.11897764 -0.00810877 0.00069739 0.01327086 0.10341408 -0.25431776 0.15871298 C 1.42598081 3.89075303 1.45810437 0 -0.13016254 -0.01080032 0.00619448 0.01037424 0.07841507 -0.17985837 0.17946723 C 0.14643499 2.44745755 6.82104397 0 -0.16753414 0.01302130 -0.01007685 -0.01310110 -0.27184436 0.24079666 0.02358858 C 1.82286620 0.81856275 7.46631050 0 -0.22996336 -0.02094381 -0.00813028 0.02254145 0.31733495 -0.27458969 -0.55019963 C 0.46462175 1.30823147 1.91945934 0 -0.19501168 -0.01719494 -0.01821557 -0.00151224 -0.34710270 -0.49254376 0.00039969 C 1.90547359 3.15919352 2.55071712 0 -0.21116555 0.01468089 -0.00783136 0.01818106 0.33143660 0.12493195 0.31525218 C 1.49292159 1.34183514 5.10844183 0 0.28865695 -0.01519447 -0.06708831 0.01585021 -0.50176167 0.40134883 1.22059047 C 0.81984466 1.73055601 7.82222700 0 0.40029153 0.01808532 0.06178958 -0.02474960 0.00670547 -0.10476692 1.34953988 C 1.42062879 1.85675073 2.79144454 0 0.35967046 -0.04474933 0.04297031 0.03592650 0.00441285 0.21251413 0.06795707 C 0.46744856 3.34896135 0.59134519 0 0.14646384 0.01244196 -0.03118663 -0.00364606 0.34039709 -0.29527146 0.27196383 N -0.95227730 -4.77481127 -2.41161489 0 -0.57218862 -0.03179313 -0.05602234 -0.02306743 -0.21268317 -1.12749875 -0.65004128 N -1.87297249 -2.69271064 -4.41173697 0 -0.59232044 0.01162480 0.02630348 0.06731276 1.05202019 -0.36245072 1.73354566 C -1.09271896 -2.99455976 -6.73364782 0 -0.65316820 0.00100886 -0.01068833 -0.00347342 -0.05938758 0.13701755 0.25230584 C -0.04746401 4.13708019 -0.59772432 0 -0.55231345 -0.02423007 0.05387124 0.02638987 -0.35828254 0.02146912 0.05088589 C -1.37899935 -5.62874556 -3.52192640 0 -0.17213675 0.05155763 0.05795846 0.02548003 -0.13936435 0.35494712 0.07320680 C -0.00406801 -1.29207826 -3.64598513 0 0.04688495 0.04470355 0.04657260 -0.07052042 0.08816522 -0.39011019 0.92772782 C -0.53515679 -2.72936702 -3.79782915 0 -0.10023347 0.01633366 -0.03420773 -0.07034434 -0.28034088 0.25212282 -0.49346155 H -1.23216057 4.57846737 -2.66970706 0 0.45692980 0.00962437 0.00057291 -0.00872762 0.11721755 -0.14864004 -0.02042136 H 1.07212842 1.34317470 9.69392300 0 0.43586290 -0.00410835 0.01102585 0.00348559 -0.23424435 0.24346988 -0.34145352 H -0.65967500 -0.94764781 -1.87292230 0 0.46569681 -0.00469433 0.01135027 0.00154519 0.01412555 -0.01845934 -0.25415945 H -0.06369907 2.81027222 4.72379684 0 0.19517174 0.01681156 -0.01804037 -0.01599069 0.17280684 -0.13384029 0.04855647 H 2.92838192 -0.06889406 5.84307337 0 0.18216130 -0.01906775 -0.00630582 0.02103771 -0.16541182 0.17059015 -0.00123827 H -0.73165601 1.59923017 0.16726150 0 0.17582628 -0.01450792 -0.01905839 -0.01803450 0.17707025 0.16234072 0.11806247 H 1.82425749 4.88627911 1.28524876 0 0.16148949 0.02624210 -0.00240957 0.01335684 -0.12128013 -0.19692983 -0.02380501 H -0.96667844 -5.17313910 -1.48407531 0 0.37421790 -0.00732504 0.01625157 -0.00039268 0.02908022 0.21965255 -0.13899007 H -2.64893937 -2.48411965 -3.80221343 0 0.38019580 0.00470982 0.01059354 -0.01288626 0.06192419 0.06569834 -0.08941271 H -0.38143298 -2.17331409 -6.67926311 0 0.17803901 0.01909362 0.00043630 0.01148834 0.20641956 -0.12455884 -0.02913890 H -1.54724550 -3.00830030 -7.72325993 0 0.20828070 0.00057524 -0.01868762 -0.01290031 -0.00348457 -0.00885610 0.25712657 H -0.59218276 -3.94287944 -6.55445623 0 0.16656299 -0.02094395 0.00148237 0.00643101 0.21137029 0.01790962 -0.04927139 H 0.46692380 5.09968185 -0.65875477 0 0.19142473 0.01792466 0.00215177 0.01544292 -0.10614634 -0.06713611 -0.01230251 H -1.11039484 4.33668423 -0.44072875 0 0.16811135 -0.00130954 0.01177703 -0.02223509 0.01490175 0.15358689 -0.02781590 H -1.43605340 -6.66652536 -3.18897510 0 0.12632035 -0.02848861 0.01155190 -0.00171898 0.13437584 0.24058053 0.02003222 H -2.36910629 -5.32538605 -3.86917949 0 0.12527584 0.01377715 -0.00628190 -0.02783132 0.15912555 -0.11828925 -0.09566797 H -0.67154092 -5.56533241 -4.34966516 0 0.11210368 0.00458489 -0.01979655 0.02087390 -0.09824357 -0.05387739 0.05016610 H 1.01947308 -1.32044661 -3.26822209 0 0.08217064 0.00205711 0.01936959 0.02748840 0.10987261 -0.06032895 -0.15377854 H -0.00500710 -0.79524940 -4.61715078 0 0.11048048 0.01853581 -0.02450555 -0.00702820 -0.15089281 -0.05722338 0.15632950 H 0.15305208 -3.26478267 -4.44893885 0 0.14150804 -0.01005773 -0.01891666 0.01776300 -0.10791636 -0.10704913 -0.20472275 66 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:6]([N:31]([C@@:36]([C:7](=[O:2])[N:30]([C:34]([H:61])([H:62])[H:63])[H:53])([C:35]([c:22]1[c:15]([H:44])[c:9]([H:38])[c:18]([O:5][H:37])[c:10]([H:39])[c:16]1[H:45])([H:64])[H:65])[H:66])[H:54])[C:32]([H:55])([H:56])[H:57].[n:3]1[c:8]([N:28]([H:49])[H:50])[n:4][c:26]2[c:23]([H:47])[c:17]([H:46])[c:20](-[c:19]3[c:11]([H:40])[c:13]([H:42])[c:21]([C:33]([H:58])([H:59])[H:60])[c:14]([H:43])[c:12]3[H:41])[c:25]([H:48])[c:27]2[c:24]1[N:29]([H:51])[H:52]" energy=-43601.09688784464 dipole="-0.07910066843032837 -0.47322800755500793 0.2586030066013336" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 6.34334564 -2.97875047 -5.38376904 0 -0.65442580 0.00916228 -0.02975247 0.03681664 0.29097369 0.05427896 -0.02562567 O 1.95976722 -4.65387249 -3.47910547 0 -0.58593404 0.01522708 -0.00288413 -0.04067859 0.12067696 0.60431546 0.12818427 N -0.65436250 -0.46208951 3.10686469 0 -0.81200302 0.00050747 -0.01372623 0.00350398 -0.68780756 -0.20477301 -0.87156743 N -0.25123578 1.09673977 4.84050560 0 -0.79027486 0.03184079 -0.00710555 -0.02784272 0.26287243 -0.23920518 0.79550236 O -1.50400031 -2.74380326 0.64363050 0 -0.60891509 0.00830001 -0.06232580 0.00530656 -0.72858834 -0.14035314 -0.04707572 C 5.24735117 -3.21586919 -4.90205908 0 0.81237537 0.00812978 0.00977503 0.01344650 0.48359641 0.03046895 -1.89972401 C 3.11232901 -4.66965771 -3.07084584 0 0.66149241 -0.02273505 -0.00536221 -0.01840126 -1.05161130 0.65207535 -1.00474894 C -0.12797093 -0.06159414 4.23789930 0 1.00434172 -0.02098708 0.01011106 0.00028237 0.72880459 1.59071064 0.77314895 C 0.86912549 -2.47835588 0.42461044 0 -0.33572513 0.01238275 -0.00598123 0.02873472 0.04660849 0.13360789 -1.14218009 C -0.58444202 -2.33244538 -1.53361905 0 -0.28182268 -0.00441482 -0.01341846 0.00483874 0.72877830 0.00470607 0.41053578 C -4.86800861 5.17156410 2.88129473 0 -0.17665085 0.00540885 -0.00949051 -0.00028912 -0.06814364 0.36297476 -0.45678133 C -3.18805695 5.41729498 1.16275132 0 -0.17650241 0.00800664 0.00331835 -0.00853754 -0.47032294 0.22950646 -0.08632446 C -5.70497704 6.05255842 2.18520594 0 -0.19723098 -0.00692697 0.00066992 0.00535435 0.61784750 -0.20383501 -0.06818793 C -4.01697922 6.30799150 0.47452036 0 -0.19632636 -0.00521578 0.00497105 0.00279507 -0.06261718 -0.35160553 0.50509137 C 1.99662924 -2.29891896 -0.39985040 0 -0.13350338 0.00263011 0.00969522 -0.01517700 -1.30680382 -0.07203668 -0.55129182 C 0.54464221 -2.15608430 -2.35460114 0 -0.11205120 -0.01496340 0.00837809 -0.00857992 -0.03652580 -0.23898824 1.42229521 C -2.11730933 4.16881371 4.25806427 0 -0.12656260 -0.00371311 -0.00844897 -0.00049627 1.06765854 -1.13325632 0.84366494 C -0.42120510 -2.51571202 -0.14582843 0 0.39027989 -0.01203861 0.02991295 -0.06332573 1.71555352 0.01729517 -0.51896918 C -3.60716772 4.84204531 2.36835504 0 0.05916247 -0.00225718 0.00478394 0.00461736 -0.63167852 0.66127896 -0.49610060 C -2.74847627 3.87223101 3.04311347 0 0.00899659 0.01338580 0.00435092 -0.00182273 0.30642048 -1.34935117 -0.47977147 C -5.28376198 6.62849712 0.97824597 0 0.14909145 0.01286286 -0.01022917 -0.01273648 0.16295984 -0.13310824 0.17928649 C 1.83682787 -2.16041303 -1.79307556 0 0.04618868 -0.00740277 -0.01107897 0.01223991 -0.24863705 -0.14953318 0.11442783 C -1.26759648 3.22315335 4.85202122 0 -0.28125024 -0.00035625 0.00086787 0.00229825 -0.97930837 1.79147005 -0.10578719 C -1.44207191 0.42722765 2.54963422 0 0.76412845 -0.03301270 -0.03379900 0.01129176 -0.42652026 -2.37785172 -1.71032810 C -2.53475404 2.62641907 2.44675279 0 -0.12685318 -0.01517848 0.00924757 0.02042130 -0.14992735 0.93672031 0.39817679 C -1.06061554 1.97683334 4.25759792 0 0.47796986 -0.02098087 0.02187564 0.02609481 -0.19910148 0.52659070 0.32700121 C -1.70313823 1.67669058 3.06396937 0 -0.32323176 0.03462925 -0.00918284 -0.01788573 -0.77629352 1.88333499 0.02152211 N 0.73169082 -0.89833456 4.80618715 0 -0.97763240 -0.01400700 0.01781865 -0.02772185 1.47724235 -1.47289896 0.86984730 N -2.01146603 0.00398442 1.39844441 0 -0.92223305 0.01454345 -0.00396159 0.03269200 -0.60236323 0.16081189 -0.41579187 N 3.71497416 -5.85727787 -2.94299698 0 -0.58029169 -0.00350490 0.02129411 0.06542879 1.24097896 -0.87046957 0.55279195 N 5.09315586 -3.15015030 -3.57931304 0 -0.63238770 -0.00308259 0.02252014 -0.06601086 -0.84470773 -0.51069957 1.81557405 C 4.09832001 -3.58491111 -5.81853867 0 -0.65444642 0.00020652 -0.00421330 -0.00500139 -0.03629282 0.18467990 0.33358490 C -6.18538904 7.56361532 0.21974306 0 -0.47535062 -0.01990065 0.01920817 0.02163258 -0.01855505 0.10634822 0.04508753 C 5.07606173 -6.13055754 -2.47931242 0 -0.17852053 0.01841550 -0.02525704 -0.07730555 -0.16377063 0.24302021 -0.25850314 C 3.05379987 -2.07561588 -2.69643450 0 -0.30566484 -0.02324944 0.00963836 -0.01169738 -0.73605359 -0.21994267 -0.01651421 C 3.89344668 -3.36758685 -2.75189996 0 0.02733527 0.03547535 -0.04891789 0.03534016 0.33645302 0.22878867 0.19159873 H -1.23942912 -2.99830294 1.53192186 0 0.46377897 -0.00413263 0.01138623 0.00171298 0.18921244 0.07666880 -0.05335886 H 0.98876411 -2.58828688 1.49089468 0 0.15230100 0.00014368 0.02420096 0.00823076 -0.05549260 0.00863695 0.09160383 H -1.57483995 -2.36555147 -1.96072674 0 0.16792540 -0.00176588 -0.01140684 -0.02356403 -0.04116181 0.00463647 0.02464509 H -5.20604897 4.72708130 3.81244159 0 0.14532600 -0.01174364 0.02361866 -0.00875323 0.09413787 0.04171566 -0.14365281 H -2.21147656 5.16751099 0.75877321 0 0.14551188 -0.00588505 -0.01005348 0.02533116 -0.14876913 0.01391471 0.11939951 H -6.68713379 6.28647852 2.58537340 0 0.14058138 0.00483156 0.01026957 -0.02428562 0.14960344 0.01008461 -0.08809429 H -3.67545700 6.74273825 -0.46020958 0 0.14110523 0.00985524 -0.02320117 0.00894806 -0.08967607 -0.01386800 0.14949308 H 2.98553085 -2.28046179 0.03478624 0 0.12973134 0.00209722 0.01232199 0.02442388 0.02309073 0.00798544 0.05040665 H 0.42066199 -2.06923938 -3.42534065 0 0.14650150 -0.00146264 -0.02847107 -0.00447203 0.02652644 -0.01442182 0.09821804 H -2.27408409 5.13660002 4.72585106 0 0.14746256 0.02576370 0.01195242 -0.00374191 0.03136024 -0.18466946 -0.08800476 H -0.76033193 3.44081211 5.78443098 0 0.16673169 0.00323087 0.02222425 0.01290555 -0.05894236 -0.04505847 -0.12300733 H -3.01990461 2.41588020 1.49776208 0 0.13430241 -0.00170603 -0.02609541 -0.01212881 0.11701055 0.07995703 0.18266006 H 1.14403343 -1.51404595 4.12406683 0 0.39617932 -0.00923571 -0.01035512 0.00127749 0.24506435 -0.14276113 0.41088825 H 1.34108508 -0.39620247 5.43585348 0 0.41558146 0.00901628 0.01047594 0.00385032 0.12860455 -0.48736358 -0.03894862 H -1.83196712 -0.97492695 1.18964541 0 0.43804783 -0.01258620 -0.00370430 0.00661378 -0.41256940 0.42439023 -0.07348270 H -2.93912148 0.36006546 1.21590221 0 0.38665077 0.00678010 -0.00284972 -0.01275006 0.33579034 -0.19444148 -0.27044442 H 3.13500953 -6.64526463 -3.19159770 0 0.37408340 -0.01403043 -0.00414508 -0.00996483 0.02300530 0.27501968 0.02441520 H 5.93144274 -2.87391686 -3.09433889 0 0.36954573 0.00541324 0.00762496 0.01431732 -0.02195242 -0.03801659 -0.07449102 H 3.21442246 -3.00249314 -5.57303762 0 0.18254976 0.01207845 0.00544820 -0.01742078 -0.17671724 -0.22445650 0.02023928 H 4.38912678 -3.37250066 -6.84591722 0 0.20167398 0.00528522 -0.02011122 0.00874044 0.11205368 -0.03117247 0.24417068 H 3.88152146 -4.64600849 -5.72169590 0 0.19162905 -0.02219734 0.00190115 -0.00399336 -0.19265740 0.01104265 0.02736775 H -6.86219215 8.08652782 0.90227354 0 0.14793670 0.00985711 0.01864898 -0.01162237 0.07139724 -0.10631334 -0.19499302 H -6.78325224 7.00001621 -0.50255007 0 0.15149181 -0.01737196 -0.01395153 -0.01043856 0.02061828 0.17936152 0.05154531 H -5.59794855 8.31249237 -0.32027978 0 0.14883038 0.01499351 -0.00876087 0.01682465 -0.17179582 -0.15422712 0.04334844 H 5.27254963 -5.60761738 -1.54216623 0 0.10777461 0.01456953 0.02523114 0.00048529 0.06649485 -0.08769288 -0.07584958 H 5.80095816 -5.81347990 -3.23195076 0 0.12370043 0.01133691 -0.02570474 0.01476411 0.03714270 -0.05106959 0.19559170 H 5.19818354 -7.20185423 -2.31082797 0 0.12842086 -0.03027767 0.00348885 0.00100307 -0.13516551 0.21727063 -0.01096078 H 2.72958755 -1.81417108 -3.70296907 0 0.14361574 0.00275791 -0.02178396 -0.01032475 0.04505172 -0.02526062 0.03976812 H 3.68632269 -1.26151180 -2.33921027 0 0.14083743 0.01926438 0.01205911 0.01107108 0.21920523 -0.19157687 -0.13416386 H 4.25550508 -3.51402903 -1.73532033 0 0.11468571 0.00030707 0.02772797 0.00732730 0.20995891 -0.09548622 0.03153036 51 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:8]1[c:15]2[n:6][c:14]([H:33])[n:5][n:7][c:16]2[N:24]([H:39])[C:9](=[O:2])[N:23]1[H:38].[O:3]=[C:10]([N:27]([C@@:31]([C:11](=[O:4])[N:26]([C:29]([H:46])([H:47])[H:48])[H:41])([C:30]([C:13]1=[C:12]([H:32])[N:25]([H:40])[c:22]2[c:20]([H:37])[c:18]([H:35])[c:17]([H:34])[c:19]([H:36])[c:21]21)([H:49])[H:50])[H:51])[H:42])[C:28]([H:43])([H:44])[H:45]" energy=-40165.219374614826 dipole="-0.3941013216972351 0.24260474741458893 -0.07838458567857742" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 2.66158628 0.62656540 -2.97589517 0 -0.55969536 -0.03056716 -0.03370556 0.00705206 0.55360204 -0.15996483 0.85576242 O 1.32828343 4.62269258 -1.69068956 0 -0.66347617 0.05951288 -0.01441280 -0.03635500 -0.36919641 0.30270451 0.09274825 O -2.76935768 -1.45867181 -0.10609613 0 -0.62271422 0.02679730 0.04402031 -0.00487567 0.04625187 -0.11858979 0.29300478 O 0.54049480 -4.23797035 1.10073864 0 -0.62970304 -0.02972090 0.02250631 0.00779470 0.20409651 0.48283380 -0.17973243 N 4.48523903 1.14634311 1.65680575 0 -0.21783595 0.06322458 -0.07483778 -0.06404603 -0.24545087 0.17743565 -0.29131138 N 4.08392715 0.15842614 -0.45679793 0 -0.33717215 0.05228920 0.01728423 -0.01398164 -0.66848421 1.07141888 -0.28910610 N 3.80078673 2.25077677 1.33854401 0 -0.25413141 -0.09574835 -0.01634982 0.03989527 0.38950923 -0.97207808 -0.15348791 C 2.72289538 1.47360849 -2.09638548 0 0.71278441 0.01568154 -0.03492574 -0.01056517 -0.59293336 -2.41807675 -2.92513800 C 1.93781567 3.61161327 -1.42516232 0 0.99554133 -0.00774491 0.00077712 0.00739488 -1.13572204 2.66292548 -0.63476181 C -2.19362974 -1.50129545 -1.18320596 0 0.81193405 0.00281258 0.03187945 0.00925260 -1.03938317 0.45277795 0.17793934 C -0.34621713 -3.52790022 0.63304263 0 0.66423517 -0.02912703 0.03524878 -0.00274387 0.14825904 -0.92296612 0.31810144 C -0.39854738 -0.42898902 2.34331489 0 -0.04946310 0.03346806 0.03045306 -0.04579352 -0.03564179 0.14215894 -0.22141314 C -0.04985223 -0.30644709 1.04278898 0 -0.06550546 -0.01686944 -0.04994670 0.00379980 -0.48854902 0.48614687 -0.52308387 C 4.61759090 0.13042572 0.77742070 0 0.28874049 0.02928176 -0.01990012 -0.02189701 -1.09850967 1.61888552 -0.66750801 C 3.38982129 1.27174544 -0.78992450 0 -0.03426719 -0.06594857 -0.00149818 0.03928753 0.65505111 0.01627157 1.19885170 C 3.24670410 2.33285713 0.12300695 0 0.48124161 0.05577166 0.02333034 -0.01596408 0.46110290 -0.50828773 0.56721801 C -1.47967744 2.77643847 -0.82264572 0 -0.18370999 -0.00332072 0.02005857 -0.00312822 0.35793221 -0.85007447 0.45696509 C -2.17529774 3.32795644 0.26868734 0 -0.11438837 -0.01679653 0.00048052 0.00852935 0.36962733 -0.88051444 0.61658692 C -0.75354075 1.57905889 -0.67493308 0 -0.17545581 -0.00590843 0.01216783 -0.01161843 -0.35342035 0.43227449 0.32876113 C -2.15007901 2.68232822 1.51696074 0 -0.28251079 -0.00023114 -0.01085774 -0.00481789 0.13552919 0.06250878 -0.50041580 C -0.69774693 0.91276217 0.56862146 0 -0.04580248 -0.01558304 -0.01624276 -0.00111934 -0.14147608 0.60920668 -0.51946497 C -1.41961992 1.49277496 1.65329862 0 0.27155894 -0.02243358 0.03569419 -0.00530320 0.63569874 -0.67849541 -0.73862523 N 2.06861258 2.64487171 -2.37203383 0 -0.74880862 -0.00641131 -0.01182171 0.01217203 1.06279349 -0.38150129 1.87079263 N 2.54922271 3.48323822 -0.21297564 0 -0.70192605 -0.02106701 0.01080413 0.02445296 0.69987136 -1.54098475 0.51366484 N -1.20439148 0.63294607 2.70876884 0 -0.43486130 -0.01366841 -0.03514015 0.01378510 -0.46284330 0.01392934 1.23801243 N -1.62559116 -3.70686150 0.97253603 0 -0.56952870 -0.05939013 0.06150129 -0.00825603 -0.95053530 0.34278521 -0.46035644 N -0.95685297 -1.97160172 -1.37543857 0 -0.61398810 -0.00976333 0.07328975 0.04510478 0.90252310 -0.60329294 -0.06343637 C -2.90943718 -1.01779509 -2.42184067 0 -0.69922400 0.00932643 -0.00246476 -0.01942048 0.06416529 0.09118929 -0.01403252 C -2.10641336 -4.71939516 1.90839911 0 -0.17461388 0.06215267 -0.05412695 0.03251153 0.59933448 0.14474957 -0.17029177 C 0.78357685 -1.27475238 0.26334825 0 -0.26647463 0.00639362 0.00710022 -0.04756033 0.14085922 0.45153758 0.19631015 C 0.05227867 -2.45244503 -0.40117902 0 -0.01203379 0.06011900 -0.02962300 -0.05492925 -0.20864491 0.29687965 -0.02536687 H -0.10526539 -1.25171018 2.98479414 0 0.15696275 -0.02862695 0.01392537 0.01119860 -0.29776555 0.41993004 0.22863756 H 5.17981577 -0.74702728 1.08381474 0 0.13087286 -0.03316528 0.01038218 0.02050125 -0.15155873 0.29212072 -0.01980476 H -1.51020598 3.27668977 -1.78142726 0 0.14309531 0.01537410 -0.02366799 -0.00078352 0.05504720 -0.05564927 0.06604713 H -2.73436499 4.24550962 0.14287180 0 0.14042664 0.02483803 -0.00418713 -0.01468618 0.04192237 -0.07866184 0.07074913 H -0.24357916 1.14938331 -1.52257764 0 0.12614711 -0.01141532 -0.02136062 0.01285231 0.06066227 -0.01158574 -0.16092837 H -2.68786764 3.09217000 2.35816336 0 0.15410984 0.01172529 0.01868217 -0.01418594 -0.04082370 0.04576132 0.03186013 H 1.56954455 2.74499321 -3.24472666 0 0.45040041 0.00153073 -0.01336688 -0.00726892 0.15320253 -0.03148421 0.18727548 H 2.31248689 4.15907431 0.50350738 0 0.43965736 0.01084103 0.01171365 -0.00407118 0.11962184 -0.12499482 -0.26583803 H -1.61378276 0.73104393 3.62578273 0 0.35382581 0.00132638 0.01821860 -0.00846784 0.13840353 0.01718798 -0.30586445 H -2.29222035 -3.03460979 0.60872382 0 0.39299196 0.01265467 -0.00536119 -0.01264569 0.10134267 0.04678578 0.23457953 H -0.64418006 -1.95417273 -2.33208823 0 0.36738336 0.00043799 -0.01745044 0.00589048 0.07418784 -0.04732705 0.14164400 H -2.32797217 -0.22691071 -2.89040184 0 0.18437575 0.01849025 -0.00661904 0.00998584 -0.03651197 -0.02154657 -0.17525741 H -3.88245344 -0.62392503 -2.13211393 0 0.21439345 0.00762525 0.00935977 -0.01822344 0.20373438 -0.09026472 -0.01463436 H -3.04436302 -1.84655499 -3.11375403 0 0.18585360 -0.01760045 -0.01203399 -0.00539182 0.02368415 0.06688248 -0.13566086 H -1.88250339 -4.40690088 2.92938685 0 0.10780524 0.01412248 0.02367387 0.01070263 -0.05371032 -0.18593909 0.02298450 H -1.60626566 -5.66974688 1.71107936 0 0.12937532 -0.02222450 -0.00988268 0.01871179 -0.05688014 0.15438496 0.09533814 H -3.18369102 -4.84960175 1.79714155 0 0.11794461 -0.00164575 -0.00556939 -0.02971102 0.19699758 0.15213966 -0.07648917 H 1.56114233 -1.66799700 0.91992772 0 0.15054029 -0.01001607 0.01986880 0.01506640 -0.05521407 -0.16460107 -0.16335028 H 1.28930426 -0.71652555 -0.52307796 0 0.14120111 0.01613771 -0.01882485 0.00917688 0.08379853 -0.14059062 -0.11284703 H 0.81383741 -2.95648575 -0.99610579 0 0.14395627 -0.01223480 -0.01368781 0.02407282 -0.19982418 -0.06848930 0.00587536 54 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([c:19]1[c:17]([H:35])[c:15]([H:33])[c:14]([H:32])[c:16]([H:34])[c:18]1[H:36])[N:21]([C:13]1=[C:12]([H:31])[C:11]([C:28]2([H:51])[C:26]([H:47])([H:48])[C:27]2([H:49])[H:50])=[N:6][N:20]1[H:37])[H:38].[O:2]=[C:8]([N:23]([C@@:30]([C:10](=[O:4])[N:22]([C:25]([H:44])([H:45])[H:46])[H:39])([C:29]([C:9](=[O:3])[O-:5])([H:52])[H:53])[H:54])[H:40])[C:24]([H:41])([H:42])[H:43]" energy=-38844.81614386689 dipole="-3.5057692527770996 2.8689353466033936 -0.5971143245697021" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -2.88379145 2.93990827 2.97294331 0 -0.55068356 -0.03485430 0.00187813 0.02920606 -0.18464696 0.68192291 -0.35499635 O 0.54540879 -3.24808645 -2.84615850 0 -0.68803918 0.02396639 -0.00777331 -0.03218875 -0.46625516 0.38699478 -0.14257336 O 3.87021065 -1.77629495 -0.02039443 0 -0.82015997 0.03118090 0.00358286 -0.00810683 0.10333758 -0.08108331 -0.89841890 O 4.75493336 -6.33130121 -1.72636652 0 -0.60601896 -0.02066248 0.01716674 0.00362334 -0.07928998 0.59282595 -0.35433877 O 3.44871998 -2.82561398 1.88994503 0 -0.81630385 0.01762185 0.03248525 -0.00549102 0.00116166 -0.67828977 -0.24470140 N -1.06383741 3.80188131 -1.63123012 0 -0.39456648 0.01447272 0.07525793 -0.06238411 -0.40419552 0.22049624 0.05333209 C -3.51365590 3.87427521 2.49717879 0 0.72726381 -0.01234808 -0.02457856 0.03752365 1.26709700 -1.77912915 -0.14716201 C 1.41719830 -3.94539213 -2.34966874 0 0.82677114 0.02069417 0.00845524 -0.00466660 -1.00724196 -0.41402897 -0.34706414 C 3.69392133 -2.81262779 0.66452581 0 0.93936455 0.03327838 0.01250525 -0.00420483 -0.14674300 1.04338026 0.91161495 C 4.26466370 -5.36695242 -2.31144238 0 0.66010708 -0.04872745 -0.01342608 0.01268939 -0.32743981 -0.92451346 1.38332593 C -0.41945696 3.12388086 -0.70873082 0 0.41304892 0.00007455 -0.01116452 -0.00142114 0.04861050 -0.22244902 1.00329387 C -1.11995745 3.21896935 0.55786687 0 -0.55614811 -0.02677637 0.01039463 0.02267791 1.21437979 -0.88671154 0.32642141 C -2.22507906 3.98126268 0.34902069 0 0.48738694 0.02327391 0.01556939 -0.05092408 0.99875253 -0.45738944 -0.81141311 C -6.81092882 5.48774481 4.74725628 0 -0.11349791 -0.00648439 -0.00732111 0.01378181 0.26307735 -0.07959764 -0.19988301 C -6.38557625 4.17437649 4.96041393 0 -0.15014537 0.01112607 -0.00833474 0.00737291 0.37024084 0.19403718 -0.38303414 C -6.16043758 6.28273153 3.79978037 0 -0.14557832 -0.01609268 0.00479745 0.00877467 0.16061486 -0.35451689 0.03076390 C -5.31269264 3.65664911 4.22670126 0 -0.08154094 0.02452435 -0.00539884 0.00379368 0.06358462 0.10080649 -0.07591498 C -5.08788681 5.76516819 3.06282544 0 -0.13548097 -0.00702217 0.02451513 -0.00137435 -0.28619185 -0.33649689 0.35038000 C -4.64869881 4.43946838 3.26141119 0 -0.14076281 0.00839051 0.02773648 -0.01577951 -1.21498036 1.21562254 0.22885841 N -2.15379429 4.31804276 -0.99427664 0 -0.34082744 -0.04016518 -0.04026184 0.07331056 -1.47427690 0.67989159 0.81662571 N -3.23308110 4.38314104 1.23649335 0 -0.64012736 -0.03545344 -0.00923785 0.05062957 -0.92096901 0.74641812 -0.11086663 N 4.05269194 -5.38198805 -3.63452315 0 -0.57486814 -0.07373504 -0.03159430 0.01498013 -0.09959599 0.61586154 -1.28217781 N 2.62067723 -3.43105984 -2.09320354 0 -0.64750046 -0.03844217 0.06712481 0.04039254 1.58495474 -0.18016745 -0.02501860 C 1.10845721 -5.40392590 -2.06897283 0 -0.67127448 0.00385808 0.00739638 0.00166073 0.25656804 0.17537174 0.33910206 C 4.35543919 -6.50777435 -4.51390648 0 -0.17849261 0.06572535 0.05837908 -0.01914655 0.00959871 0.19515866 0.59368724 C 1.97340620 2.40925670 0.08453491 0 -0.31262159 -0.02279741 -0.00769037 -0.01874024 -0.23319811 -0.51306319 -0.16279334 C 1.21875095 1.11911035 -0.20827633 0 -0.29091924 0.02523014 0.00454041 0.00741575 0.22585943 0.48477271 -0.01941343 C 0.87341410 2.39592457 -0.97604817 0 -0.21067263 -0.00911270 0.01776912 0.00337790 -0.31465611 0.06754369 0.22935505 C 3.82472801 -4.17637587 -0.02928871 0 -0.56042874 -0.00172637 -0.04089323 -0.00916222 -0.00157393 -0.57122600 -0.67633456 C 3.83922362 -4.08305740 -1.56867099 0 0.03144779 0.03027857 0.03080229 -0.07701771 -0.05436492 0.39763620 0.53115064 H -0.80907989 2.75633264 1.48865986 0 0.22580001 -0.01207152 0.02042015 0.00676386 -0.23232077 0.18841791 -0.33599910 H -7.64048862 5.89024162 5.32129717 0 0.13255395 0.01043680 0.01572673 -0.02211903 0.15073435 -0.05569622 -0.11940648 H -6.88039207 3.55336142 5.70130253 0 0.14209832 -0.01676715 0.01983511 -0.01253355 0.10328829 0.10189898 -0.16668907 H -6.48442745 7.30701780 3.64078999 0 0.13568261 0.02712772 -0.00375686 -0.00866711 0.09373409 -0.18332627 0.01128472 H -4.98595190 2.63397884 4.40765762 0 0.15773575 -0.02923407 0.00537602 0.01098971 0.02428930 0.32890844 -0.16691001 H -4.58575535 6.41516781 2.35234308 0 0.12507379 0.02134965 -0.01492006 0.01355182 -0.03121906 -0.12615284 0.12097827 H -2.86031103 4.87293673 -1.47188210 0 0.33342949 0.01095956 -0.01336562 -0.01342648 0.74366504 -0.45260435 -0.07112675 H -3.91600370 5.04372978 0.89328545 0 0.35582790 0.01114395 -0.00567416 -0.01260297 0.26892367 -0.14355195 -0.04485099 H 3.61954689 -4.55957603 -4.02848816 0 0.35927576 0.01474081 -0.00693427 -0.00914530 0.04495359 -0.22062001 0.06498436 H 2.65885735 -2.42010903 -2.11105752 0 0.39556190 0.01660661 0.00375802 0.00041640 0.07896357 -0.18652716 0.12722054 H 1.54526854 -6.02883768 -2.84217787 0 0.18002476 -0.01102687 -0.01643186 0.01040809 0.08294397 -0.12619492 0.04662400 H 0.02794564 -5.53330040 -2.06766820 0 0.18736322 0.00226181 0.00008274 -0.02149035 0.14788876 0.13323461 -0.09192475 H 1.49892390 -5.68730879 -1.09533381 0 0.19012940 -0.00135451 0.02019109 0.00889585 0.13151583 -0.22191761 -0.06643464 H 4.41096544 -6.17097569 -5.54910851 0 0.10805602 0.01293786 -0.02663282 0.00135877 -0.05680973 0.04756004 0.16957270 H 5.31082773 -6.95114708 -4.22704506 0 0.12857904 -0.00751377 0.01506873 0.02535072 -0.16352336 0.05586961 -0.02148965 H 3.57770777 -7.26615858 -4.41618109 -1 0.10275176 -0.01567966 0.01044206 -0.02242458 0.08624204 -0.10461623 -0.11391573 H 1.77095258 2.90956283 1.03633904 0 0.15092209 0.00868935 0.02320454 -0.00867815 0.01532546 -0.16559400 -0.48657861 H 3.01177692 2.46432734 -0.25630271 0 0.15748270 -0.00572703 -0.01067039 0.02473754 -0.51429433 0.00781313 0.14826648 H 0.51315528 0.75775605 0.54634756 0 0.16443831 -0.00797087 0.01945933 -0.01639934 0.29772714 0.24272735 -0.39001748 H 1.76373398 0.32924411 -0.73715919 0 0.18638664 -0.01919688 -0.01134920 0.01840166 -0.30069157 0.41669834 0.30645820 H 1.19084525 2.43613076 -2.02168489 0 0.15548663 -0.00131140 -0.02485798 0.00848034 -0.16466519 0.03521873 0.46256980 H 4.76212502 -4.62570810 0.30300176 0 0.17631967 -0.00653047 0.00608553 0.01924109 -0.15978628 -0.07371816 -0.00846773 H 3.00871658 -4.82205629 0.29421607 0 0.15731125 -0.00774217 0.00701845 -0.01699335 0.11812166 -0.01057317 0.10753250 H 4.64809084 -3.38595104 -1.79089081 0 0.13284346 0.02224706 0.00463884 0.02061564 -0.11401772 0.19532308 -0.04244288 56 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[Br:3][c:16]1[c:12]([H:36])[c:18]([C:8](=[C:9]([c:19]2[c:11]([H:35])[c:10]([H:34])[c:14]([H:38])[c:20]([N:22]([H:40])[H:41])[c:15]2[H:39])[H:33])[H:32])[c:13]([H:37])[c:17]([Br:4])[c:21]1[N:23]([H:42])[H:43].[O:1]=[C:6]([N:25]([C@@:29]([C:7](=[O:2])[N:24]([C:27]([H:49])([H:50])[H:51])[H:44])([C@:30]([O:5][H:31])([C:28]([H:52])([H:53])[H:54])[H:56])[H:55])[H:45])[C:26]([H:46])([H:47])[H:48]" energy=-174419.54109138198 dipole="-1.3969165086746216 0.2610446810722351 -0.2710622251033783" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.92315471 -3.78268361 4.22732401 0 -0.63086826 -0.00003315 0.00911784 0.04645446 0.30511054 0.03226742 -0.11534090 O -1.46890080 -4.19702530 0.18935162 0 -0.62963778 -0.00439984 -0.02712427 0.02786153 0.16512424 0.37644163 0.38632566 Br 1.67802334 -0.60138702 2.86112070 0 -0.12850113 -0.05681126 -0.00014590 0.02629595 0.04353305 0.39484420 -0.22099909 Br 2.02710772 5.15868425 2.67273808 0 -0.10826699 0.06365077 -0.01295340 -0.00985784 -0.03003737 -0.49595645 -0.16216564 O -3.64560413 -1.38178575 2.04406476 0 -0.65280062 -0.05873507 -0.01400707 0.03800079 -1.09004271 -0.23855200 0.30336761 C -0.24450548 -3.51195288 4.00029564 0 0.80867511 -0.00171750 -0.01247360 0.01551089 0.57632387 -0.10762591 1.47669160 C -2.37048364 -3.98568869 0.99517697 0 0.70263678 -0.01002654 -0.02717329 -0.00199946 1.33878458 -0.28315881 -0.55377299 C 1.80970991 2.11981082 -1.74318123 0 -0.17984168 -0.01224984 0.02308153 -0.00539363 1.07754934 1.97933650 -1.29359376 C 2.33430719 3.12313867 -2.53638744 0 -0.19182153 0.01012109 -0.02147480 0.00578204 -0.98687655 -1.95826066 1.26707828 C 3.19493151 4.10695648 -6.05688906 0 -0.06974993 -0.01232443 0.00514038 -0.00878756 -0.43694866 -0.49963751 0.23105110 C 3.17051554 4.04222727 -4.66137218 0 -0.26516366 -0.00844368 -0.00952623 -0.00309312 0.05388772 0.07087237 -0.33362025 C 1.73336506 1.00110817 0.47258893 0 -0.15637055 -0.00078387 0.00316233 0.00788099 -0.01032932 0.06846843 0.60176498 C 1.88910496 3.40839291 0.40798160 0 -0.14061229 -0.00336314 -0.00259910 0.00180063 -0.01811863 0.07128172 0.51600176 C 2.36199403 3.27030015 -6.80502319 0 -0.32735720 0.00271219 -0.00098079 0.01073896 0.62656617 0.55732727 0.18128534 C 1.50147808 2.29930377 -4.76791048 0 -0.35622779 -0.00633665 0.01788910 0.00363056 0.41676709 0.36963633 0.14612277 C 1.75626862 1.03624761 1.87173390 0 -0.07947978 -0.03884235 0.01614543 0.00095618 -0.08396698 0.19083785 -1.27377093 C 1.90945625 3.45619392 1.80209446 0 -0.08238760 0.04051644 0.01725047 0.00030647 -0.06153445 -0.31280208 -1.37384307 C 1.81381226 2.18383551 -0.27648470 0 0.05023369 0.00447390 -0.01238119 0.00654497 -0.11418169 -0.06477034 0.29670188 C 2.33088136 3.13441491 -4.00054789 0 0.16811840 -0.00967930 0.00607733 -0.00352397 -0.09011444 0.00749845 -0.50136387 C 1.51387167 2.37180662 -6.16036177 0 0.45740464 -0.03937216 -0.03148762 -0.02662715 -0.24630658 0.00334878 0.12701295 C 1.84832227 2.26628304 2.53165746 0 0.36843124 0.00234666 0.06104726 -0.00773875 0.33516932 -0.03285974 1.69126427 N 0.67591870 1.55764878 -6.90019274 0 -0.91333717 0.01970494 0.02758792 0.04383919 -0.29773232 -0.37744325 -0.31557754 N 1.89106417 2.30494189 3.91322994 0 -0.86652416 -0.00008654 -0.04914954 -0.02042731 0.02591745 -0.01953300 0.21409495 N -3.58871675 -4.47228098 0.73563606 0 -0.56953454 0.00810962 0.04529495 -0.05377991 -1.22919893 -0.06588537 0.35482505 N -0.70356798 -3.48558307 2.74969101 0 -0.61353266 0.02285490 -0.01886130 -0.06264516 -1.32153189 0.04072893 -1.83303154 C -1.17678964 -3.21354151 5.15869570 0 -0.66228676 -0.00007470 0.01004051 0.00348396 0.05749121 0.02888052 -0.25547510 C -4.78249264 -4.42150593 1.57965779 0 -0.19471568 -0.00480840 -0.04727536 0.07067361 0.18437853 0.27921838 0.01745303 C -1.62715304 -1.08115017 0.86716193 0 -0.59081721 -0.00962094 0.01168948 -0.00013641 0.52339405 -0.53059775 0.20688654 C -2.07510781 -3.20282888 2.28814864 0 -0.06397674 0.00230631 0.02090351 0.06617675 0.03663105 0.02005961 0.41488242 C -2.27572584 -1.68387961 2.11309528 0 0.24972747 0.00029404 -0.02694558 -0.05509944 0.48405278 0.73204762 -0.71304017 H -3.72144008 -0.42983145 1.93700731 0 0.44490257 0.01099983 -0.00249886 -0.00093998 -0.08776051 -0.17704521 -0.02720345 H 1.40725970 1.22720647 -2.21135092 0 0.14813037 -0.02159840 -0.01331997 -0.00828895 0.04060159 0.09189573 0.12618746 H 2.81626606 3.96869850 -2.05883002 0 0.14609537 0.01922489 0.01171690 0.01308924 -0.03574624 -0.07580592 -0.03955033 H 3.85741472 4.80783129 -6.55588341 0 0.13214169 0.01888913 -0.01309140 0.01822168 -0.14458559 -0.13834874 0.06597908 H 3.81640649 4.70319128 -4.09167862 0 0.14027649 0.01625936 0.01194317 0.01669261 -0.13767681 -0.13962929 0.00283053 H 1.67310464 0.03906512 -0.02763757 0 0.16497949 -0.02602046 -0.01113677 -0.00013589 0.00220668 0.20781088 0.04475322 H 1.92134762 4.35011816 -0.12878518 0 0.16336142 0.02576754 -0.01207537 -0.00054207 -0.04433247 -0.24557495 -0.01080758 H 2.37893224 3.32259512 -7.88811922 0 0.14852364 0.00249177 -0.02420764 0.00350953 -0.05818152 -0.02877311 0.09737007 H 0.82668769 1.59845114 -4.29318905 0 0.14975055 -0.01445276 0.01159208 -0.01371082 0.01699292 0.09240258 0.03879527 H -0.07450806 1.07873905 -6.40765047 0 0.39174843 -0.00831412 0.00940623 -0.00829118 0.41737714 0.39672521 -0.52191508 H 0.53804612 1.78555799 -7.88209057 0 0.39253396 0.00323053 -0.01465514 0.00173910 -0.10015616 -0.20161724 0.74486381 H 2.22188282 3.17221045 4.33055592 0 0.40416658 0.01468389 0.00555392 0.00231644 -0.13554756 -0.66107512 -0.14260505 H 2.11353803 1.42789996 4.38025427 0 0.40851352 -0.01469585 0.00627741 0.00063671 -0.05659042 0.67111695 -0.17293438 H -3.66071272 -4.95950747 -0.14456831 0 0.37242711 -0.00881230 -0.01537254 -0.00172824 0.18517776 0.11764798 0.13513017 H -0.03007860 -3.72370505 2.03405809 0 0.39385751 -0.00409794 -0.01214372 0.01159410 -0.14932314 0.01673815 -0.00870417 H -1.95085371 -3.97571993 5.20823097 0 0.17387922 -0.01826924 0.00244712 -0.01228664 -0.17793341 0.09766425 0.04775617 H -1.62134874 -2.22949028 5.03470087 0 0.17562194 0.02083621 -0.00222632 -0.00619376 -0.22932167 -0.03052864 0.05358840 H -0.59889746 -3.23048973 6.08171940 0 0.20570190 -0.00121704 0.01675752 0.01494360 -0.03690053 -0.03729451 -0.24478026 H -5.59620857 -4.96205711 1.09389317 0 0.12782869 -0.01475515 -0.01530558 -0.02118230 0.25541636 0.03121263 0.02846109 H -4.58399773 -4.88651609 2.54628086 0 0.10695416 -0.01485075 0.02363114 0.00967518 -0.12674801 0.01080927 -0.04409879 H -5.09984636 -3.38922524 1.73185861 0 0.13886461 0.03205865 0.00092847 -0.00249443 0.02464018 -0.13838705 0.05759148 H -2.10943270 -1.45842683 -0.03504151 0 0.17595644 -0.01090681 -0.01700514 -0.01026161 0.05092349 0.00619145 0.10746023 H -1.71479762 0.00491638 0.89554775 0 0.15570778 0.02222947 0.00120550 0.00168305 0.03527403 -0.02751334 0.02697518 H -0.57000273 -1.34501052 0.84238183 0 0.18813711 -0.00755203 0.00334399 0.02200206 -0.02979673 0.12923850 -0.14547510 H -2.77609658 -3.53922153 3.04761577 0 0.14092658 -0.00704300 0.02042142 -0.01757669 -0.00567010 0.10131422 0.13337025 H -1.86690426 -1.17727911 2.98762512 0 0.07746755 0.01804108 0.02340451 0.01366424 0.29158941 -0.30052710 0.15318090 57 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[Cl:3][c:14]1[c:12]([H:34])[c:11]([H:33])[c:13]([H:35])[c:15]([Cl:4])[c:16]1[C:24]([N:19]([C:26]([C:27]([O:5][H:30])([C:25]([H:49])([H:50])[H:51])[H:54])([H:52])[H:53])[H:38])([H:47])[H:48].[O:1]=[C:6]([N:20]([C@@:29]([C:7](=[O:2])[N:18]([C:23]([H:44])([H:45])[H:46])[H:37])([C:28]([C:9]1=[C:8]([H:31])[N:17]([H:36])[C:10]([H:32])=[N+:21]1[H:40])([H:55])[H:56])[H:57])[H:39])[C:22]([H:41])([H:42])[H:43]" energy=-58817.34301040217 dipole="1.576551079750061 0.6682515144348145 0.25135302543640137" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -1.82267630 5.35344601 2.97129583 0 -0.61634088 0.04686819 0.02719163 0.00024908 -0.04274833 -0.03076997 0.19683515 O -3.43496251 0.95410156 3.32296491 0 -0.59007519 -0.00673818 0.03877417 -0.01579882 0.45542702 0.33664516 0.05432462 Cl 2.94721580 -2.72550249 1.03850734 0 -0.14752506 -0.08946493 -0.01485609 0.08412877 -0.33869332 0.23279262 -0.09824433 Cl -0.79311061 -0.04316995 -2.01985645 0 -0.15360619 0.01413610 -0.09866689 -0.02828168 0.18242405 -0.24061963 0.15903610 O 1.44083166 -3.50738668 -4.74743605 0 -0.63974947 -0.00094626 0.06041059 -0.01774482 -0.21806714 0.28100345 -0.06187668 C -2.16422987 4.40134668 2.29353809 0 0.79335243 -0.00349965 0.02208333 0.00020058 -0.31895089 2.18154502 -0.40689307 C -3.20194030 1.24038947 2.15909457 0 0.65873438 -0.00889718 0.01234905 -0.02923926 0.19711186 -0.63761729 1.30782568 C 1.04663527 2.71165752 1.20630348 0 -0.11470857 0.03208845 -0.01298097 0.06517657 -0.33622316 -0.62123138 0.32872456 C 0.70169348 1.51567984 1.78219748 0 0.24327524 -0.04991332 0.02346359 0.01205194 -1.04557145 0.79235619 -0.38234782 C 2.91397023 1.60175121 1.65679324 0 0.22185531 0.01538065 0.00560881 -0.05737331 -0.03331931 0.12294593 -0.06576882 C -1.05428886 -2.90172172 0.78511840 0 -0.11675508 -0.00736631 -0.01724684 0.00943633 0.39124471 0.28749314 -0.34733310 C 0.27579355 -3.12807322 1.13847232 0 -0.16887496 -0.01311860 -0.01893829 -0.00256427 0.13038933 -0.07293706 0.07122543 C -1.35268784 -1.96057212 -0.20090720 0 -0.18518516 -0.02022793 -0.01375182 0.00534930 -0.04712515 0.02599993 -0.05344277 C 1.30830085 -2.42444825 0.51005131 0 0.08327597 -0.02748738 -0.01430373 0.03730488 -1.04551566 0.09447590 -0.22096860 C -0.33096564 -1.24552274 -0.83846623 0 0.08227862 0.01028082 -0.04084362 -0.00629491 0.23289824 -0.77403831 0.84934372 C 1.01980138 -1.48413110 -0.50163472 0 -0.04343898 -0.01201284 -0.03046612 0.01846155 0.14596096 0.41215605 -0.19639468 N 2.42902517 2.74927044 1.13612235 0 -0.32618695 -0.00307147 0.00682361 -0.04111883 -0.06099846 -1.04471529 0.51440972 N -4.06879234 0.88130724 1.20858467 0 -0.57693595 0.01583580 -0.06468380 0.00672911 -0.49188176 -0.08194736 -1.23729730 N 3.04305530 -1.59767222 -1.95735109 0 -0.52554339 0.00895698 -0.03239714 -0.07000841 0.55084878 0.04241875 0.08327180 N -1.70823002 3.18415976 2.58705282 0 -0.63492668 -0.05595208 -0.02580027 -0.02389866 0.45195475 -2.26407576 -0.26740053 N 1.87655282 0.83053911 2.04564166 0 -0.38548967 0.01770456 -0.00606299 -0.01922898 0.30180359 1.24189460 -0.42464125 C -3.05461717 4.61242294 1.08466077 0 -0.65095574 0.00987275 -0.00077701 -0.00806412 0.01378091 -0.09991982 0.28781518 C -3.99327207 1.10740495 -0.23570567 0 -0.20718655 -0.00927171 0.07668394 -0.00898558 0.12185316 0.11861888 0.20969589 C 2.15165114 -0.72500086 -1.17168736 0 -0.01280649 -0.07115415 -0.02821518 0.00865060 0.47316572 -0.28281429 -0.76466018 C 2.89145446 -4.47121954 -3.10391665 0 -0.57248968 0.01192162 -0.00003874 -0.00475181 -0.19362189 0.05441777 0.55706000 C 2.64663410 -1.95637929 -3.33516979 0 -0.13057229 0.00146052 0.07526414 0.01146083 -0.31552494 0.34451362 0.57495362 C 1.93988383 -3.31766462 -3.42053843 0 0.26642659 -0.02011254 -0.05317899 -0.01934643 0.97355789 -0.36754811 -0.54181707 C -0.68919379 1.00681746 2.11495185 0 -0.39514834 0.03743967 -0.01169893 -0.00336966 0.27146050 -0.35578167 0.17222725 C -1.87434995 1.94533944 1.81015193 0 0.03697702 0.04673443 0.04273438 0.03442958 0.29432148 0.65291864 0.00541474 H 2.17231679 -3.63485956 -5.37568951 0 0.43275028 -0.00340201 -0.00895747 0.00647555 -0.35818011 0.07024665 0.64961922 H 0.36539391 3.49557424 0.89228201 0 0.21824184 0.02418135 -0.00702978 -0.02497668 0.57220465 -0.12202086 0.07223768 H 3.96686053 1.34457159 1.75884497 0 0.18701364 -0.01054705 0.00549229 0.04318588 -0.49610510 0.10473321 -0.08495677 H -1.85119486 -3.46325469 1.26761854 0 0.17136814 -0.01699057 0.01296810 -0.02232542 0.22944406 0.18095283 -0.13912353 H 0.51451153 -3.86761427 1.89874887 0 0.18156029 -0.02146649 0.01907428 0.00712866 -0.00109002 0.21392612 -0.17210372 H -2.38744068 -1.78793883 -0.48326600 0 0.17743218 0.00276285 -0.00894398 -0.02767391 0.24583817 0.00792905 0.02709577 H 2.98104310 3.52750421 0.78173935 0 0.42205235 0.01813114 -0.00783044 0.00994992 -0.12514552 -0.44723377 0.18890721 H -4.89305496 0.41588637 1.56329846 0 0.38832083 -0.00800809 0.00610473 -0.01485352 0.21619540 0.12866037 0.05436111 H 3.99882030 -1.23985445 -1.95391488 0 0.31152940 0.00315811 -0.00102946 0.01915578 -0.66257459 -0.17225240 0.12196215 H -1.23249829 3.12335777 3.47562861 0 0.38922733 -0.00049853 0.01548779 0.00648642 -0.13667411 -0.04104399 -0.07798982 H 1.93673646 -0.09317937 2.46555448 0 0.43675065 -0.01938497 0.00814879 -0.00055664 0.15274082 0.24359521 -0.20911624 H -3.31049442 5.67061186 1.02374673 0 0.22187336 0.02309859 0.00200921 -0.00445041 0.14924079 -0.24127936 0.08075693 H -3.97164917 4.03930092 1.20390618 0 0.19296798 -0.00978045 0.00649417 -0.02058264 -0.02313445 -0.12126493 -0.19851944 H -2.53454542 4.31941843 0.17640179 0 0.15937269 -0.00056673 -0.01937223 0.01116860 -0.11667849 -0.11093282 -0.15480088 H -3.08606362 0.66677499 -0.64866632 0 0.13187459 -0.01457881 -0.00958856 0.02658155 -0.11969357 0.07931312 -0.05263728 H -4.85248518 0.64049339 -0.72281796 0 0.14974540 -0.01289117 -0.01198936 -0.02535514 0.19666199 0.08901510 0.21641783 H -4.01631117 2.17570114 -0.45759913 0 0.11816564 0.03024874 -0.00216533 -0.00406694 0.00511468 -0.11431200 -0.11254609 H 2.74879217 -0.24824615 -0.39165494 0 0.09009419 0.00618341 0.02358852 0.01823836 0.06311642 -0.15997830 -0.06564795 H 1.77363968 0.07980958 -1.80790758 1 0.10813668 0.01683428 -0.02524296 -0.01207558 -0.26096809 -0.05924650 0.19534633 H 3.73565364 -4.47898626 -3.80008745 0 0.14719576 -0.00091209 -0.01253345 0.01705944 -0.09880850 0.04539438 0.06398877 H 2.36310148 -5.42626143 -3.18157363 0 0.17100479 -0.01855388 -0.00293653 -0.01381871 0.10827557 0.21398504 -0.03161013 H 3.27920198 -4.37474489 -2.08494115 0 0.17079580 0.00550930 0.02223885 0.00581276 0.02498593 -0.02525035 -0.19532879 H 3.54266334 -1.98626518 -3.96372151 0 0.11063034 -0.00479116 -0.01231866 0.02432069 -0.10557114 -0.01429656 0.14307481 H 1.98692155 -1.18333220 -3.74384618 0 0.10349221 0.01761637 -0.00553342 -0.02108043 -0.03595372 -0.11653574 -0.12567475 H 1.10319066 -3.33061194 -2.71398282 0 0.10255204 -0.00129497 0.02237259 -0.02317532 -0.07201154 -0.03142236 -0.42379859 H -0.84617853 0.07433443 1.57641137 0 0.19970368 -0.02216871 -0.01550849 -0.00631139 -0.00492778 -0.11969477 -0.00600679 H -0.71293813 0.76000589 3.17965627 0 0.18656901 -0.00350745 0.02612040 -0.00503866 -0.11469001 -0.01872139 -0.04956983 H -1.86317360 2.17463756 0.74699748 0 0.12826617 0.00517956 -0.02938750 -0.00057009 0.06046521 0.19005251 -0.02274597 40 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([N:13]([C@@:20]([C:10](=[O:4])[N:12]([C:15]([H:29])([H:30])[H:31])[H:24])([C:19]([C:9](=[O:3])[N:11]([H:22])[H:23])([H:38])[H:39])[H:40])[H:25])[C:14]([H:26])([H:27])[H:28].[O:2]=[C:8]([O:6][H:21])[C:18]([Br:5])([C:16]([H:32])([H:33])[H:34])[C:17]([H:35])([H:36])[H:37]" energy=-96505.51741481938 dipole="-0.521808385848999 0.24044156074523926 0.2857648432254791" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -0.75899637 -1.11108279 -0.10022976 0 -0.68794990 -0.02275398 0.02902826 0.00827358 0.36347607 -0.47180405 0.75754666 O -2.06632781 2.40624785 0.73692667 0 -0.57096177 0.02797568 -0.03813487 -0.04874025 1.08379424 -0.65990263 0.92917210 O 3.23110771 0.56445295 -2.01860905 0 -0.66437924 0.02261124 -0.03007605 0.03080371 0.47193703 -0.21093817 -0.71166962 O 1.38810301 -4.17011118 -2.84677768 0 -0.60212582 -0.03933110 -0.01594820 0.00535087 -0.06519140 0.43838546 0.46998489 Br -2.24029875 2.79594636 4.28201723 0 -0.14233799 0.00286815 0.05038270 -0.03613410 0.16228668 -0.19170155 -0.42627868 O -0.60798311 0.95253003 1.69376302 0 -0.66030914 0.00721837 0.04693449 0.02654497 -0.58292234 1.30122530 0.35789257 C -0.87139088 -0.75832921 -1.26893318 0 0.82101488 -0.02213603 0.02177045 0.01924923 -0.56889868 0.69757456 -0.10753171 C -1.27975941 2.13394332 1.63170874 0 0.79968739 -0.04087204 -0.01494878 0.01138109 -1.26445353 0.40154541 -0.75718915 C 2.49975061 0.08474052 -1.17407846 0 0.88912153 0.02974236 0.00244009 0.00150202 0.88723749 -0.67259926 -1.51349378 C 0.90360349 -3.38780880 -2.03362966 0 0.66278553 -0.04763931 0.00256517 -0.00344890 0.16195472 -0.74386537 -0.97129667 N 1.89914060 0.87345558 -0.31279728 0 -0.97360837 0.00465713 -0.00347452 0.00003138 -1.19141328 0.33028787 1.60589600 N 0.07507812 -3.77804685 -1.05714297 0 -0.56928831 -0.08288717 -0.00359908 -0.01431364 -0.47438976 0.48176730 0.99168658 N 0.03158875 -1.01383078 -2.21387959 0 -0.60277098 -0.03931327 0.02370266 0.06690622 0.25345859 -0.41424346 -0.86562824 C -2.06914878 0.05686801 -1.69185245 0 -0.72032106 0.00494097 0.00125843 -0.02788954 -0.01042782 -0.03501531 -0.07483854 C -0.32945642 -5.16241264 -0.82423967 0 -0.17787784 0.08122318 -0.01815140 0.02604167 0.29638845 0.11595918 -0.40408659 C -1.29180241 4.61423206 2.30921006 0 -0.45305443 -0.03402945 0.01440953 0.01134889 -0.55040377 -0.28412074 -0.24256587 C 0.42094889 3.06903052 3.27912545 0 -0.45468065 0.00884366 -0.01281931 -0.03481580 -0.10033420 -0.40800184 0.30214301 C -1.02244139 3.16852021 2.75872064 0 -0.02262605 0.03073165 0.03175252 0.00378593 1.20080101 0.21128681 0.12870534 C 2.23070145 -1.40464938 -1.09753716 0 -0.51821852 -0.01405772 -0.01931528 -0.02893307 -0.21375345 -0.33978537 0.65184242 C 1.21854317 -1.88736248 -2.15483713 0 0.01951308 0.06409690 0.03563992 -0.03622942 0.38043672 0.66603535 0.18370867 H -0.97140437 0.35807756 1.00458014 0 0.50376505 -0.00851380 -0.00676782 -0.00285356 0.13328518 -0.14812142 0.06783572 H 2.10805273 1.85099363 -0.39516446 0 0.42889833 0.01200732 -0.00364929 0.00487344 -0.17534138 0.07587827 0.21339764 H 1.28297544 0.49640867 0.38923416 0 0.42895806 -0.00703420 0.00934476 -0.00890762 0.05946055 0.41980177 0.03945811 H -0.29258493 -3.05723238 -0.44593370 0 0.38179448 0.01340432 0.01152362 -0.00822157 0.13137227 -0.21164693 -0.09269732 H -0.15684350 -0.60781705 -3.11682868 0 0.37983510 0.00821879 -0.01656492 -0.00220911 0.00080948 -0.17800371 0.10329493 H -2.76902771 0.13535833 -0.85997415 0 0.21982290 0.00181121 0.01654053 -0.01436737 0.21813720 0.02856045 -0.16401172 H -1.74474335 1.05562747 -1.98129714 0 0.20900533 0.02199028 -0.00296549 0.00499618 -0.11776053 -0.00726138 -0.02873325 H -2.56313825 -0.42795673 -2.53216696 0 0.19379516 -0.01060352 -0.01471511 -0.01225009 -0.00488089 0.11030559 -0.06148345 H 0.55435240 -5.80221796 -0.77631152 0 0.12978376 -0.01235842 -0.00160692 0.02793559 -0.16370885 0.06074059 -0.02825788 H -0.96000099 -5.50290060 -1.64726257 0 0.11936637 -0.00331959 -0.02629614 -0.01448303 0.06059644 -0.09372661 0.11035106 H -0.88274568 -5.24181461 0.11258185 0 0.12252583 -0.00042789 0.02672007 -0.01495575 0.12648010 0.18783942 -0.17251448 H -1.08676434 5.31592369 3.12372208 0 0.16890222 0.01288820 0.02070457 0.00362248 0.00612800 -0.33204198 -0.10518652 H -2.33779860 4.73256826 2.00724363 0 0.17621486 -0.00290574 -0.00542862 -0.02564233 0.32986963 -0.02465678 0.01463791 H -0.65605438 4.87548256 1.45736599 0 0.15554322 0.00330351 -0.01915818 0.01390308 -0.07180490 -0.14883527 0.13067971 H 0.59846127 3.81119561 4.06376171 0 0.16863981 0.01670743 0.01819543 -0.00085965 -0.12317525 -0.14436218 -0.22302127 H 1.13323367 3.24708724 2.46729445 0 0.14995207 0.00434953 -0.01880159 0.01360583 -0.17835388 -0.00175770 0.04455943 H 0.61401254 2.07580709 3.69771147 0 0.17270076 -0.02451081 0.00938099 -0.00166420 -0.00288763 0.26517385 -0.14843991 H 1.86989260 -1.65142167 -0.09987749 0 0.16207501 -0.00452888 0.02024168 -0.00949310 -0.03789601 -0.08078295 -0.03671258 H 3.17574883 -1.92638659 -1.24812901 0 0.19868325 -0.01069534 -0.00668009 0.02063436 -0.11918630 0.06805576 -0.08377428 H 1.72341549 -1.78311467 -3.11747694 0 0.15820146 0.00282476 -0.02433461 0.01932935 -0.30902284 -0.05253943 0.11699162 56 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:6]1[S:5][N:17]([C:22]([H:42])([H:43])[H:44])[C:7](=[O:2])[N:18]1[C:23]([c:15]1[c:13]([H:32])[c:11]([H:30])[c:10]([H:29])[c:12]([H:31])[c:14]1[H:33])([H:45])[H:46].[O:3]=[C:8]([N:19]([C@@:28]([C:9](=[O:4])[N:16]([C:21]([H:39])([H:40])[H:41])[H:34])([C:27]([C:26]([C:24]([H:47])([H:48])[H:49])([C:25]([H:50])([H:51])[H:52])[H:53])([H:54])[H:55])[H:56])[H:35])[C:20]([H:36])([H:37])[H:38]" energy=-45170.0814175026 dipole="-1.2038527727127075 -1.280395746231079 -0.5977975726127625" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 3.28402638 4.52040768 3.49226189 0 -0.52580673 0.02879490 0.00399854 0.01163808 -0.33010209 -1.12816465 -0.46950683 O 0.00123609 1.51282620 2.68066716 0 -0.65195495 -0.02401135 -0.01034085 -0.04483842 0.46271697 0.08382118 -0.01584119 O 1.44100904 0.12274092 -1.73864257 0 -0.65448219 0.03335622 -0.01103429 0.03276002 0.29298177 0.06192032 0.05167674 O -0.46279824 -2.35512209 1.25051117 0 -0.60897273 0.01066031 0.02404698 0.02684253 0.06261458 -0.00418467 -0.45363501 S 3.70097017 2.04809117 2.66128755 0 0.04676723 -0.07666642 -0.03171471 0.03103948 0.01710126 0.31882042 0.04093258 C 2.77303767 3.45532131 3.16758275 0 0.55355668 0.05235755 0.01418792 -0.02644751 0.84683579 2.78117657 1.08043993 C 1.14310277 1.93681717 2.79620099 0 0.83731997 -0.00330071 -0.00342165 -0.01197426 -1.89946187 -1.83551133 -0.52802986 C 0.41621733 -0.48697370 -1.47687030 0 0.80906802 -0.00559845 -0.00344139 0.01596110 0.18239594 1.67502344 -0.23759817 C -1.23494875 -2.52972651 0.31572244 0 0.66238135 0.00263540 0.03378623 -0.00686147 1.46782327 0.07207463 0.67330778 C -0.12703145 6.44191217 -0.22410645 0 -0.13526024 -0.01041774 0.01334864 0.00382617 0.05415349 -0.13186628 0.28673914 C 0.67138129 6.97202635 0.79362428 0 -0.12711261 -0.01704900 0.00283484 -0.00347385 -0.18631203 -0.36772084 0.01358042 C -0.76531386 5.21174574 -0.04015862 0 -0.13321711 0.00492623 0.01187914 0.01187730 0.26120278 0.13687444 0.32793888 C 0.83503836 6.27030325 1.99196267 0 -0.17125508 -0.00634417 -0.01807910 0.00084073 -0.19390823 -0.14180626 -0.27289772 C -0.60259324 4.51076746 1.15884066 0 -0.17657281 0.00964524 -0.00665766 0.01329415 0.09542691 0.28081241 -0.13543062 C 0.19979219 5.03398371 2.18385220 0 0.04051713 -0.00809555 -0.00135871 0.00856279 -0.15098201 0.59635293 -0.51478004 N -2.54932809 -2.58785176 0.55169529 0 -0.57679671 -0.01135560 -0.04944916 -0.04339399 -1.38489842 -0.15313970 -0.26380756 N 2.26477027 1.16763234 2.53477097 0 -0.36374140 -0.05962101 -0.03256348 0.02654791 -0.72336251 0.57916456 0.44922951 N 1.41894984 3.22171521 3.20503211 0 -0.36533713 0.06138036 0.01086446 -0.04310844 1.56643331 -1.14109361 -0.03215162 N 0.43296614 -1.81764257 -1.40724385 0 -0.61555028 -0.04124120 0.02090045 -0.05153931 -0.81510353 -1.82160401 0.38273558 C -0.87214041 0.27718058 -1.24303663 0 -0.66184801 0.00549798 -0.00455306 -0.00046473 0.14795308 -0.30191025 0.01884851 C -3.62466359 -2.80759549 -0.41625401 0 -0.18153991 0.01285433 0.05490279 0.05920441 0.40560043 0.09031637 0.02920160 C 2.20979667 -0.16188452 1.93918014 0 -0.20645328 0.08288577 0.03274442 0.00903174 -0.35940358 -0.24520662 -0.23566243 C 0.41759068 4.25291634 3.45465875 0 -0.04895717 -0.04145605 -0.03456558 0.05200107 -0.32469577 0.42381760 -0.04788467 C 0.80608392 -6.00923061 -2.67287517 0 -0.47146159 0.02782413 -0.00222139 -0.01485229 0.25049990 0.33658826 0.21274599 C -0.62986708 -4.34660196 -3.81178427 0 -0.46844479 -0.00919436 0.02586007 0.02175294 0.34265465 0.38908613 0.19258192 C 0.36842903 -4.54427958 -2.67035174 0 0.04261593 -0.01134508 -0.00224691 -0.01994957 -0.52296609 -0.27211565 -0.05158628 C -0.23189516 -4.18468571 -1.29743791 0 -0.32130465 0.01589349 -0.02707431 0.00081084 0.23847035 0.24202885 -0.10207883 C -0.68885630 -2.72164273 -1.11607432 0 0.01661463 0.02174238 -0.02874627 0.06808212 0.11489713 0.25100085 -0.26674494 H -0.24758974 6.98288012 -1.15788996 0 0.13388148 0.01409868 -0.02481648 -0.00280444 0.01484084 -0.09052560 0.16630776 H 1.17526102 7.92318821 0.65059012 0 0.13557319 0.02496450 -0.00368853 0.01410678 -0.09824453 -0.16933419 0.03726345 H -1.38377285 4.79779816 -0.83065426 0 0.13283531 -0.01090531 -0.02099157 -0.01597179 0.10001356 0.06203672 0.14723462 H 1.47726285 6.67887354 2.76787329 0 0.14995472 0.01065156 0.01824931 0.01998653 -0.14700766 -0.15843567 -0.11043202 H -1.09065270 3.54802871 1.28858590 0 0.15571781 -0.02694573 0.00262582 -0.01157405 0.13000034 0.17899001 0.06640758 H -2.80520749 -2.44842792 1.51851833 0 0.37651467 0.00295129 0.01698838 -0.00434491 0.17779668 -0.04657072 -0.17249881 H 1.34357893 -2.23027563 -1.52676535 0 0.37464470 -0.00719810 -0.00146951 0.01475318 -0.06103852 0.07134078 0.08561224 H -0.70230699 1.32703090 -1.47715783 0 0.20688701 0.02088528 -0.00454929 0.00758963 0.07095065 -0.23572689 0.01151253 H -1.65970480 -0.11348929 -1.88202786 0 0.16200204 -0.00615749 -0.01509238 -0.01319469 -0.21073568 -0.02295667 0.09089111 H -1.15186381 0.19200726 -0.19448416 0 0.20534256 -0.00087484 0.02403793 -0.00236008 -0.15206771 -0.04329755 0.00335626 H -3.65333533 -1.99052060 -1.13967776 0 0.10775526 0.02605776 -0.01507241 0.00223024 -0.12190790 -0.12711187 -0.01265146 H -3.47663164 -3.75416732 -0.94021618 0 0.11228772 -0.02661834 -0.01045797 0.00878415 -0.13477926 0.11829041 -0.00845107 H -4.58394623 -2.84188437 0.10376647 0 0.13488457 -0.00015840 0.01697219 -0.02532590 0.26974982 0.00038112 -0.04721537 H 1.48100007 -0.79011363 2.46253538 0 0.16012728 -0.01608389 0.01409971 -0.02466380 0.14491460 0.32515636 -0.12933022 H 1.92186487 -0.09425800 0.88669825 0 0.14737624 0.00679329 -0.02963012 -0.01064164 0.06291618 -0.05087707 0.14665385 H 3.18726301 -0.64993823 2.00113821 0 0.13591085 -0.01062866 0.00236845 0.02771251 -0.15786415 0.31563693 0.10694067 H -0.52613598 3.80580330 3.78675008 0 0.13960446 -0.01212614 0.00469410 -0.02979821 0.50109899 -0.30934262 -0.19085567 H 0.75168699 4.91787624 4.25908375 0 0.13216759 0.02167877 0.01973453 0.01156721 0.23493433 -0.34047997 -0.28439072 H 1.54064107 -6.17665815 -1.88530958 0 0.13989145 0.00132837 0.01770707 0.01580445 -0.02521425 -0.18829936 -0.02449259 H 1.26270628 -6.25528955 -3.63165808 0 0.14756277 -0.00051774 -0.02183053 0.00915359 -0.04337526 -0.09114047 0.08071738 H -0.05197059 -6.66077805 -2.50778937 0 0.14335185 -0.00960416 0.00308316 -0.02003253 0.05105176 -0.04780515 -0.00542602 H -0.90203261 -3.29533315 -3.89261603 0 0.13758256 0.02445135 0.00169722 -0.00022989 -0.15963684 -0.03442418 -0.12981729 H -1.52346778 -4.94616270 -3.63979840 0 0.13850479 -0.01491253 0.00673220 -0.01548756 -0.03448460 0.02536270 -0.04796117 H -0.17062859 -4.65112877 -4.75263405 0 0.14951469 -0.00755957 -0.01738068 0.01445584 -0.14790753 0.01943940 0.01294630 H 1.24725449 -3.92773223 -2.85906029 0 0.09813991 0.01267365 -0.00844649 0.02139141 -0.00943018 0.04473317 -0.00554150 H -1.08601141 -4.83665276 -1.11046445 0 0.13976292 -0.01459150 0.00020060 -0.01831198 -0.01590290 -0.00923587 0.04759821 H 0.51744431 -4.40020895 -0.53314424 0 0.14727741 -0.00304580 0.01532712 0.01924329 -0.11740141 0.03423918 0.10011167 H -1.48566735 -2.51361680 -1.82720697 0 0.11257397 0.00369536 -0.02097830 -0.01852264 -0.04384034 -0.00697269 -0.06482730 71 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:9]([O:7][H:40])[c:21]1[c:15]([H:43])[c:22]([C:10](=[O:2])[O:8][H:41])[c:17]([H:45])[c:23]([N:28]([C:35]([c:25]2[c:19]([H:47])[c:14]([H:42])[c:18]([H:46])[c:24]([N+:31](=[O:5])[O-:6])[c:20]2[H:48])([H:63])[H:64])[H:52])[c:16]1[H:44].[O:3]=[C:11]([N:30]([C@@:39]([C:12](=[O:4])[N:27]([C:34]([H:60])([H:61])[H:62])[H:51])([C:38]([C:37]([C:36]([N:29]([C:13]([N:26]([H:49])[H:50])=[N+:32]([H:55])[H:56])[H:53])([H:65])[H:66])([H:67])[H:68])([H:69])[H:70])[H:71])[H:54])[C:33]([H:57])([H:58])[H:59]" energy=-52245.82975272086 dipole="0.17735706269741058 -0.43312782049179077 -2.628218650817871" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -0.74201953 0.28364146 6.31711626 0 -0.57985222 -0.01438336 0.04727550 -0.05237379 0.93917590 0.20444444 -0.68709087 O -1.07775676 1.36181939 -0.64156502 0 -0.67860377 -0.01511687 -0.03473759 -0.04111214 0.43529144 0.80876166 0.06765576 O 3.44803500 2.20101142 -6.76671600 0 -0.62344456 -0.01500939 -0.04758628 0.00997788 -0.05599059 -0.00237855 -0.25032935 O 3.17897105 4.94785118 -1.96388781 0 -0.58846152 0.01861564 0.02848512 0.01580711 -0.19851238 -0.19689888 -0.28532720 O -4.01405954 -5.69654989 7.49248075 0 -0.39685497 0.00489560 0.02083081 0.00023367 -0.06977299 -0.63910717 -1.21952128 O -4.31686640 -7.61323738 6.49242258 0 -0.39489165 -0.01940250 0.00735035 -0.00676515 0.39676145 1.40330744 -0.16243844 O 1.14094090 0.92313367 5.24449158 0 -0.63620043 0.00476898 -0.05325030 0.01162174 -0.66900951 -0.18951502 -0.10147128 O -0.04892877 2.86251187 0.71336651 0 -0.60880965 0.00816688 0.06076382 0.00942876 -0.78573769 -0.95768291 -0.09843091 C -0.14287148 0.49960238 5.27813625 0 0.79416978 0.01384765 0.01528119 0.03663733 -0.91980135 -0.41768196 1.79549456 C -0.77077734 1.74138343 0.48402202 0 0.83765358 0.03972814 -0.01962812 0.00793030 -0.06285761 -0.48039514 -0.69001907 C 3.56052399 2.63180304 -5.63295364 0 0.77410060 -0.00568030 -0.00461516 -0.01579678 1.42646682 -0.81975240 -1.02464688 C 3.02807832 4.70449018 -3.15464330 0 0.64415479 0.03574872 0.01999430 0.02625061 0.51937020 -0.03538254 0.92669046 C 0.14424105 -1.81168342 -2.40717483 0 1.01996160 0.00244526 0.00041805 -0.00894358 0.42826289 0.70946020 0.17017479 C -3.18589616 -5.91377163 2.88694334 0 -0.13617358 0.00350609 0.01205212 -0.00622090 -0.23271453 0.32964489 0.55087835 C -0.48847920 1.06582570 2.87525153 0 -0.12858555 -0.01099390 -0.00154593 -0.02424716 0.20035695 0.19732632 0.10644752 C -1.88500714 -0.63650548 3.87657499 0 -0.19763175 0.01065857 0.00161299 0.00737074 0.31253392 0.14454335 0.41018531 C -2.18998861 -0.03322525 1.56333721 0 -0.22090612 0.02096192 0.00161863 0.01037403 0.55705035 0.55889803 -0.35836571 C -3.38649678 -6.52090025 4.12801552 0 -0.14142522 0.01649561 -0.00812259 -0.00507725 -0.06198722 -0.21667075 0.33032611 C -3.47765970 -4.55948067 2.71364927 0 -0.13224722 -0.00062150 0.00790076 -0.00089683 -0.10357946 -0.12848325 0.37952435 C -4.14139318 -4.41072750 5.03220129 0 -0.19116831 -0.00910701 -0.01070445 0.00282432 0.02499034 -0.27819112 0.12799102 C -0.84355766 0.30107221 3.99790716 0 -0.10451888 -0.00328223 -0.01571515 -0.02125444 -0.13300048 -0.00496970 -2.17589521 C -1.15016222 0.91206282 1.64410794 0 -0.16921794 -0.01550894 0.02382734 -0.02132672 -0.08257072 -0.22596896 1.74623513 C -2.57117987 -0.80298573 2.66569781 0 0.30973351 -0.03465346 0.00475285 -0.03533107 -0.44003415 -0.03117066 -0.09207537 C -3.86522818 -5.78078127 5.22556448 0 0.03760262 -0.00456396 0.01546701 -0.00330407 0.49463812 1.52165842 -3.12309098 C -3.96416187 -3.79148674 3.78357768 0 0.03242623 0.00654102 -0.00554253 0.00188029 0.19270766 -1.01324260 0.32573217 N -0.90602738 -1.09552801 -2.11846042 1 -0.94419020 0.00300640 -0.00010363 -0.00991431 -0.25697559 1.50701785 0.56649482 N 3.49291730 5.50266552 -4.12208223 0 -0.54677451 0.06474962 0.03006214 0.04021017 0.08485229 -0.01072672 -0.97500992 N -3.64103866 -1.68819070 2.49977279 -1 -0.54491675 -0.00779111 0.06555342 0.00707801 -0.36769485 0.03151591 0.30593175 N 1.38203561 -1.38171899 -2.23642325 0 -0.64320952 0.07568951 0.01876226 0.01910955 0.75534993 0.21389110 0.41060343 N 2.45331645 2.97496605 -4.96382523 0 -0.63290596 0.00189346 0.07612683 0.00866541 -1.35007966 1.09230530 1.54144788 N -4.07287645 -6.40049696 6.47800112 0 0.66312343 -0.01849976 0.03786510 -0.00670434 -0.53522182 -1.25527287 2.53946567 N -0.06446893 -3.00190854 -2.89458895 0 -0.95156902 -0.01276732 -0.00623988 -0.00845988 0.17987320 -2.02248597 -0.79437405 C 4.94429398 2.75276661 -5.02311897 0 -0.64878076 -0.00210574 0.00280859 0.00748237 -0.30215612 -0.11691203 0.16618164 C 4.25820589 6.72988462 -3.89665437 0 -0.18626596 -0.06817752 -0.00711234 -0.04740046 -0.18252255 -0.06073673 0.34421179 C -4.36805105 -2.34415245 3.60768104 0 -0.03228595 0.00827446 -0.05170704 0.05128729 0.43493444 0.27821532 -0.54177958 C 1.81638050 -0.04523515 -1.79022682 0 0.00847988 -0.04676695 -0.04378842 -0.02442018 -0.20455559 0.44367963 -0.44851005 C 1.66389275 0.99645925 -2.90791488 0 -0.30949113 0.01934864 0.01398771 0.01824727 0.31887347 0.26172966 -0.01197024 C 2.41436481 2.28466892 -2.54436779 0 -0.25035164 -0.01334655 -0.03462581 -0.01303933 -0.08454215 0.11804221 0.12578970 C 2.25825787 3.43571925 -3.56729960 0 -0.02280487 -0.06073647 -0.05320889 0.01934400 -0.08282834 -0.64436477 -0.57665426 H 1.40277779 0.98951375 6.17672539 0 0.48159802 0.00132326 0.01049479 0.00533664 0.02219834 0.05911608 -0.19801489 H 0.06594639 3.31788015 -0.13357484 0 0.47811371 0.00909626 -0.00870855 0.00270186 0.05243078 -0.08056281 0.10082146 H -2.81148958 -6.50416136 2.05623269 0 0.14778090 -0.01718963 -0.02183460 0.00961923 -0.07592448 0.10541037 0.20123510 H 0.30866373 1.80142629 2.97565460 0 0.17034405 0.02187668 0.00423089 0.02267550 -0.24604616 -0.24478187 -0.08881874 H -2.15126181 -1.22939444 4.74640179 0 0.17877801 -0.01563051 0.02514930 -0.00471690 0.08117551 0.15703318 -0.15889129 H -2.73444581 -0.15309913 0.63369083 0 0.14346617 0.00034685 -0.02376362 -0.01270996 0.09000931 0.09244760 0.04424868 H -3.16196251 -7.57921553 4.24078989 0 0.17211246 -0.03081097 0.00139269 0.00591111 -0.12238970 0.30320850 0.12307751 H -3.33194757 -4.10944128 1.73764145 0 0.12863898 0.01055126 -0.02509700 0.00443080 -0.01732588 0.03563730 0.21372907 H -4.52397251 -3.82416177 5.86439991 0 0.17216444 0.01559785 0.02332750 -0.01031705 0.13115324 -0.20115501 -0.10335538 H -0.79025912 -0.17543049 -1.70352244 0 0.48175442 0.01383834 0.00590686 0.00115538 -0.43817440 0.02419543 0.13505958 H -1.82900560 -1.43832219 -2.29381609 0 0.43785664 -0.00282173 -0.00211782 -0.01421495 -0.09646828 0.04786359 0.03371804 H 3.31050825 5.22979927 -5.07475662 0 0.36510941 -0.00449145 -0.01908570 -0.00161878 0.00593863 0.07300208 0.16394505 H -4.17349052 -1.59020233 1.63769162 0 0.33677471 0.00086413 -0.01540418 -0.01191893 0.42312640 0.10170543 0.62708843 H 2.11899257 -2.02565098 -2.47082806 0 0.39119703 -0.00844449 -0.00289801 0.01648190 -0.09433801 0.04526500 -0.01219965 H 1.62171340 2.86627913 -5.52732611 0 0.37350276 -0.00226552 -0.01038734 -0.01386013 0.14818586 0.01085696 0.10477103 H 0.71112037 -3.58963132 -3.14473343 0 0.43982893 -0.00967111 -0.00412973 0.01069519 -0.24496245 -0.13461895 -0.08257484 H -1.00083101 -3.33155179 -3.03564763 1 0.44409221 -0.00561372 -0.00252971 -0.01330563 0.12278286 -0.19842950 -0.06393951 H 5.59738684 2.02534914 -5.50391960 0 0.20844369 -0.01486222 -0.01295430 0.01235878 -0.20697200 0.13451934 -0.02951979 H 5.33588648 3.74976301 -5.21298599 0 0.19854876 0.02078058 -0.00576280 0.01009610 0.01758488 -0.02878398 0.12178662 H 4.93128252 2.55922294 -3.95699811 0 0.17352523 -0.00381300 0.02115071 -0.00139391 0.11318251 0.20422761 0.18241672 H 4.78854322 7.01654863 -4.80701542 0 0.12952033 0.00833063 -0.02596631 0.01513052 -0.19711824 -0.19949521 0.12014108 H 4.98634529 6.57776785 -3.09581995 0 0.14234024 -0.00760006 0.02409830 0.01774204 -0.20517194 -0.02665581 -0.14232817 H 3.58624768 7.53987980 -3.60575604 0 0.12844774 0.01835626 0.00920744 -0.02247603 0.16206482 -0.03981501 -0.00482113 H -4.23089600 -1.79662573 4.54544830 0 0.12583715 0.01549202 0.02600217 0.00720253 0.02298416 -0.04823938 -0.23617606 H -5.44075298 -2.31118727 3.38990021 0 0.12317125 -0.00336344 -0.00783308 -0.03078440 0.20851471 0.09724326 -0.04575955 H 2.87057829 -0.10342245 -1.50984430 0 0.13661197 0.00267947 0.00363371 0.03221708 -0.24938203 -0.26066393 0.00790685 H 1.25820422 0.26740703 -0.90708941 0 0.12346461 0.01278698 0.02500299 -0.01815586 0.04635457 -0.20350803 -0.02819964 H 2.08336234 0.58551478 -3.82759213 0 0.15299849 -0.00565701 -0.02037443 0.01564974 -0.16943732 -0.00466120 0.00896286 H 0.60759920 1.21613073 -3.06583595 0 0.13376734 0.00998337 -0.00094425 -0.02324733 0.00522955 -0.04705302 -0.11441676 H 3.46978998 2.04994535 -2.41400456 0 0.13239327 -0.00503114 -0.00030411 0.02461793 0.01489633 0.06371666 0.08292381 H 2.03846240 2.63098359 -1.58025658 0 0.13348515 0.00903865 0.02157341 -0.00968587 0.25188905 0.14155342 -0.05680348 H 1.21740043 3.75331616 -3.50166702 0 0.13539548 0.00695985 0.00376557 -0.02785840 -0.07562956 -0.05052295 -0.22413678 63 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[N:1]#[C:6][c:18]1[c:13]([Cl:5])[n:7][c:12]([H:36])[c:15]([H:38])[c:20]1[N:23]([c:19]1[c:14]([H:37])[c:16]([H:39])[c:21]2[c:22]([c:17]1[H:40])[N:26]([C:32]([H:56])([H:57])[H:58])[C:9](=[O:2])[N:25]2[C:31]([H:53])([H:54])[H:55])[H:41].[O:3]=[C:10]([N:27]([C@@:35]([C:11](=[O:4])[N:24]([C:30]([H:50])([H:51])[H:52])[H:42])([C:34]([C:33]([S:8][C:28]([H:44])([H:45])[H:46])([H:59])[H:60])([H:61])[H:62])[H:63])[H:43])[C:29]([H:47])([H:48])[H:49]" energy=-64270.00105108798 dipole="-0.9941118359565735 0.028225351125001907 -0.5508736371994019" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" N 5.58068562 -0.85488766 -6.16238451 0 -0.44304508 -0.02986537 -0.00099613 0.06251680 -1.43644297 0.91974980 -0.50269610 O -2.07073092 -0.23518169 0.58345252 0 -0.69557697 -0.01492754 0.02688522 -0.02425039 -0.05101132 -0.07411201 -0.26504239 O -0.39448372 2.58190036 3.23174787 0 -0.66826206 0.03873731 -0.01679768 0.00780160 0.24664727 0.39921233 -0.27686870 O -3.04150462 -1.39282060 5.11439133 0 -0.60050660 -0.01066529 0.02566461 -0.01593352 0.21925522 -0.00395109 -0.41983473 Cl 4.53181028 0.39170840 -9.48564625 0 -0.12832133 -0.01877738 -0.09536969 0.07038865 -0.47962463 0.15677541 0.54495806 C 4.65722179 -0.25269854 -6.53636312 0 0.38573352 0.02833062 -0.03337787 -0.02717534 1.37425840 -0.93805933 0.71583301 N 2.23737454 1.46474028 -8.73038197 0 -0.47395906 -0.00717131 0.04469370 -0.00093686 0.98926568 -0.41738909 -0.38060397 S 2.29716587 -2.75529599 5.17544460 0 -0.14769308 -0.02124888 -0.00463779 -0.02287004 0.04309945 0.05512622 0.04059780 C -1.35236406 0.12922959 -0.34128103 0 0.78098613 -0.00847805 0.01107331 -0.01762293 -0.35474181 -0.05264385 1.11860359 C -0.70326346 1.57837152 3.85635805 0 0.81271601 0.00192809 -0.01618849 0.00741501 -0.22659907 1.42911005 0.59224641 C -2.65936756 -0.90883917 4.05239964 0 0.64715707 -0.00469100 0.01944456 -0.04275966 -0.26192158 -0.01083311 1.48901618 C 1.28404605 1.79755473 -7.85739899 0 0.23161696 -0.01353987 -0.03177569 0.03726402 0.83486998 -0.53700924 0.68280756 C 3.32437682 0.81191707 -8.29301739 0 0.43630433 0.01401340 -0.03189433 -0.01368700 -1.56289876 0.81570315 -0.26848412 C 1.41968799 2.14872527 -3.39275813 0 -0.27093282 0.01016413 0.01524290 -0.00350621 -0.22220497 -0.19338410 0.24972783 C 1.38838458 1.49684799 -6.50843430 0 -0.43161312 -0.00552659 0.01663377 0.00193148 -0.68904644 0.45504504 -0.23777962 C 0.47535613 2.46578312 -2.40828347 0 -0.20262910 -0.00130463 -0.00272926 0.01349600 -0.11867798 -0.22042474 -0.00041409 C 1.13823736 -0.21483430 -2.94106388 0 -0.37184072 -0.01008014 0.00974528 -0.00082473 -0.46423304 -0.21832304 0.27746087 C 3.49307609 0.46816924 -6.94682693 0 -0.31259882 -0.01062269 0.01290164 0.01832170 0.79928899 -0.21007566 -0.77233559 C 1.73828256 0.81176561 -3.67578745 0 0.31255028 -0.01293909 -0.03946021 0.03636753 -0.97993749 0.44407260 0.88939983 C 2.51041150 0.83180606 -6.02731419 0 0.43569595 -0.00284137 0.04416679 0.00216900 -0.43771434 -0.24597587 1.45637119 C -0.14923503 1.42958391 -1.71034253 0 0.12749836 0.03200364 0.03316074 -0.03305148 0.39265385 0.68849987 -0.43876693 C 0.18499061 0.10110442 -1.96977210 0 0.18401411 -0.05357106 0.01282850 -0.00898287 0.74668181 -0.08443767 -0.62659383 N 2.64893818 0.49176723 -4.67828608 0 -0.55769783 0.02882178 0.00447390 -0.04363808 1.11410630 -0.45559484 -1.49151087 N -3.49158883 -0.30119622 3.19779134 0 -0.57560992 -0.00605479 0.02587198 -0.08025204 0.12235747 0.67946017 -0.95161235 N -1.11539292 1.44010723 -0.70922345 0 -0.29016221 0.07001256 0.00665150 -0.00296759 0.15426883 -0.41560790 -0.29071799 N -0.57421112 -0.70176268 -1.12552714 0 -0.29716486 -0.06096093 -0.01739862 0.02613715 0.03584238 0.33381516 -0.34567094 N -0.66094178 0.39731243 3.24258471 0 -0.62300140 -0.05944005 0.03912493 -0.02051931 -0.17588231 -1.87408042 -0.45038477 C 1.72448897 -4.40695906 4.68993425 0 -0.43713334 0.03397540 0.01553390 0.01671199 -0.26672697 0.26855457 -0.10651808 C -1.12665701 1.69924319 5.30544233 0 -0.65680307 0.00018499 0.00461509 0.00129604 0.00174878 -0.15434897 -0.23320967 C -4.92793083 -0.13263981 3.40643811 0 -0.17591523 -0.01528365 -0.01009921 0.08604703 0.36889026 -0.31960523 0.22540258 C -1.61513901 2.62364006 -0.01995397 0 -0.22937727 -0.06149964 -0.03936004 0.02359886 0.01074708 0.17497572 0.13795435 C -0.46110830 -2.14719534 -0.98525476 0 -0.21235043 0.07965094 -0.01250885 -0.00324683 -0.07466648 -0.02327826 0.12877920 C 1.20095801 -1.70706511 4.18046999 0 -0.24316175 -0.01451884 0.03020865 -0.01932602 -0.51645494 0.06323139 -0.04546049 C -0.24670503 -1.61862242 4.68373156 0 -0.26523796 0.01436465 -0.02042921 0.02207807 -0.13093415 0.01938137 0.10652473 C -1.16879630 -0.92030925 3.66673017 0 -0.01025892 0.06111968 0.00913355 0.05305697 0.51748192 -0.00967862 -0.21343073 H 0.39843947 2.31371403 -8.21588707 0 0.11404540 0.01701215 -0.01342198 -0.02863403 0.24562691 -0.10054211 -0.18865208 H 1.91449642 2.94014764 -3.94701481 0 0.17636597 0.01979035 -0.01337283 0.01312376 -0.09716979 -0.15435931 0.13318826 H 0.56893408 1.77791917 -5.86034822 0 0.19885960 0.00701565 0.01455754 -0.01994061 0.23030137 -0.10126077 0.07997642 H 0.23230334 3.50158525 -2.19206643 0 0.16300271 0.02777968 0.00484145 -0.00405473 0.07031853 -0.20278759 -0.04618704 H 1.38633871 -1.24994743 -3.14562726 0 0.17147297 -0.02396587 -0.00489542 0.00528190 -0.00567880 0.11761291 -0.03559483 H 3.30990601 -0.25907815 -4.47894907 0 0.37360600 -0.01340644 0.00541942 0.01257291 -0.31090286 0.50305080 -0.13661595 H -3.09367585 0.02326246 2.32223916 0 0.39603695 0.00376779 -0.01776495 0.00748846 -0.13506046 -0.15287758 0.18670569 H -0.34720954 0.45830309 2.28709078 0 0.37259719 0.00129581 -0.01729297 0.00438504 -0.17889759 0.06980741 0.11144932 H 2.32604909 -5.15918875 5.20056677 0 0.18665507 -0.01352848 0.01442742 0.01674874 -0.02045873 0.21895802 -0.01456991 H 1.83173668 -4.53255558 3.61243248 0 0.15472558 0.00308001 -0.02432260 0.00638638 0.00843262 -0.05444918 0.07683338 H 0.67959511 -4.53703690 4.97130394 0 0.15987067 0.00282322 0.01040195 -0.02353379 0.11284620 -0.09888456 -0.02750593 H -1.13946354 2.75368357 5.57598305 0 0.19787343 0.02221736 0.00260821 0.00085056 0.05734326 -0.15965857 -0.16740397 H -0.41017023 1.17974329 5.93667650 0 0.18348534 -0.00922970 0.01198591 0.01632646 -0.13907719 -0.10776040 0.11707722 H -2.12185740 1.28647232 5.44879580 0 0.19904681 -0.00878112 0.00159357 -0.02174212 0.03923252 -0.18731508 0.15416569 H -5.30571985 0.66715771 2.76760674 0 0.11558537 0.02263862 -0.01825153 -0.00785794 0.19249341 -0.13696459 0.06332373 H -5.12451887 0.11880880 4.45110130 0 0.13130337 0.00476303 0.03016226 0.00057575 0.05145245 -0.08951261 -0.18004405 H -5.44661856 -1.06188047 3.16451192 0 0.11327045 -0.02861547 -0.00652851 -0.00633107 -0.11268651 0.11903095 0.08503678 H -0.81626624 3.07843184 0.57442600 0 0.15249613 0.01010390 0.01886366 0.02332347 -0.19247513 -0.14248142 -0.04494147 H -1.98186696 3.35907555 -0.74223083 0 0.12314728 0.01801061 -0.02066245 -0.00986756 0.08167291 -0.24879415 0.01806299 H -2.44040775 2.36824584 0.65273952 0 0.15343732 -0.00743146 0.01984526 -0.02177685 0.35955048 -0.18514048 -0.27123651 H -1.34501958 -2.55842519 -0.48707607 0 0.15270767 -0.00945240 0.01406591 -0.02646574 0.19854818 0.37410209 -0.10445973 H 0.42285198 -2.40137196 -0.39259180 0 0.11920331 -0.00232338 0.01663656 0.02470289 -0.11897714 0.01085408 -0.10874170 H -0.37765995 -2.62188387 -1.96759796 0 0.13247596 -0.01042037 -0.02800581 0.00078649 -0.01299772 0.24217930 0.16299957 H 1.20058036 -2.08760715 3.15860224 0 0.13095945 -0.01464571 -0.01986522 -0.00050889 0.13237551 0.03280626 -0.08360513 H 1.62356198 -0.70161122 4.16518116 0 0.16808738 0.02528110 0.00572394 0.00865677 0.20443715 -0.21962181 -0.01514810 H -0.26381201 -1.09302962 5.63777637 0 0.14807343 0.01406096 0.02087581 0.00178548 -0.09121253 -0.16880012 -0.01321403 H -0.62387484 -2.62846494 4.84658909 0 0.14996253 -0.02426927 0.00224802 -0.00598945 -0.13429371 0.17534389 0.11659031 H -1.13272548 -1.54543841 2.77415228 0 0.12838000 -0.01814664 -0.02233425 0.00245242 0.03820915 0.20308989 -0.20578311 53 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[Br:5][c:17]1[c:18](-[c:12]2[n:6][c:13]([N:25]([H:39])[H:40])[n:8][c:14]([N:26]([H:41])[H:42])[n:7]2)[c:22]([H:38])[c:24]2[c:20]([H:36])[c:16]([H:34])[c:15]([H:33])[c:19]([H:35])[c:23]2[c:21]1[H:37].[O:1]=[C:9]([N:28]([C@@:32]([C:11](=[O:3])[N:27]([C:30]([H:48])([H:49])[H:50])[H:43])([C:31]([C:10](=[O:2])[O-:4])([H:51])[H:52])[H:53])[H:44])[C:29]([H:45])([H:46])[H:47]" energy=-109778.9384247098 dipole="3.1021032333374023 -0.5001965165138245 0.22970050573349" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -6.60331964 1.48309278 1.30646229 0 -0.69006658 -0.01048870 0.03789713 -0.00216816 0.10776594 -0.18117927 0.39446950 O -2.30762124 0.96077645 -2.79580045 0 -0.80022371 -0.02956301 -0.01194896 0.02855860 -0.00443628 -0.17685574 -0.73048806 O -6.83060122 0.33457133 -2.93524671 0 -0.64558440 -0.02199106 0.00134918 -0.01515067 -0.33802268 0.22881395 0.32023969 O -2.37108397 1.67334223 -0.70571727 0 -0.79099262 -0.01298338 0.03384203 0.02750264 -0.40566307 0.36521482 0.37313226 Br 1.84913933 -2.05654931 3.66858339 0 -0.11221249 0.02270009 -0.03268690 -0.08401868 0.50390160 0.07724616 -0.10555329 N 3.41672659 -1.32810307 -0.36289227 0 -0.84183645 0.00272106 0.00818206 0.00537561 2.20360708 -0.35081229 1.94453216 N 1.94703436 -0.27056968 1.09536266 0 -0.76614022 -0.00905440 0.01496818 -0.00759236 2.52145863 -0.63594854 2.38692141 N 1.36859643 -0.53736341 -1.14022446 0 -0.84238833 0.00892609 -0.01655096 -0.03310680 -1.17062378 0.81093198 -0.83394408 C -6.61614561 1.77175462 0.11828393 0 0.83701885 -0.01014709 0.01151304 0.01080836 -1.06753027 0.17172934 0.79871005 C -2.77954507 1.67400539 -1.88599491 0 0.92225319 -0.01998702 0.00888370 0.02688712 0.65493923 -0.23860842 0.15392812 C -5.69057703 0.79317307 -2.95472264 0 0.65277755 -0.04480204 -0.01658477 -0.01677428 -0.65215844 -0.69370443 -0.26558530 C 3.08092737 -0.91144168 0.85237384 0 0.70329869 -0.00363051 -0.01369091 -0.00986770 -0.58044136 0.64061737 -0.45382556 C 2.53184104 -1.06568766 -1.27425170 0 1.04394293 0.00259733 -0.01921054 0.01425218 -0.29643950 -0.96200794 -0.60590613 C 1.13982356 -0.15508698 0.07703223 0 1.02242172 -0.00461955 0.00339820 -0.01796585 -2.57599878 1.31443775 0.68286717 C 8.30063152 -1.56786478 4.71275330 0 -0.13770252 0.00631413 -0.01875902 -0.00183606 -1.33077741 -0.34950966 0.60494053 C 8.69972420 -1.10979605 3.45354676 0 -0.15181912 -0.00559662 0.01469808 -0.01238921 -0.68525237 0.32970923 -1.30226183 C 3.66162062 -1.61453128 3.22452927 0 0.07782184 0.00419334 -0.00819274 -0.02728964 0.91494983 -0.21635866 1.12403059 C 4.04960680 -1.14931297 1.94702494 0 -0.07805445 -0.00399013 0.01061153 -0.00078302 1.31774008 0.14555044 -0.09231397 C 6.94619560 -1.80604303 4.97291517 0 -0.19535552 0.00413857 -0.01292742 -0.00589821 1.78737056 0.15254182 0.16580409 C 7.74593496 -0.89489305 2.45230007 0 -0.17706668 -0.00413997 0.00784016 -0.01260565 1.54489982 -0.11657186 0.90199423 C 4.62654781 -1.82592797 4.21639633 0 -0.22477441 0.00212916 0.00075712 0.01095109 -1.72077215 0.03918537 -0.75410533 C 5.42116213 -0.92756265 1.70735502 0 -0.17171589 -0.00789511 0.00665328 -0.00095379 -1.80964565 -0.17793407 -0.03257572 C 5.98422480 -1.58892763 3.97456956 0 0.11059491 0.00224230 -0.00380066 0.00337723 -0.10837954 -0.05666640 0.20880879 C 6.38629007 -1.13324463 2.70355344 0 0.07940245 -0.00250587 0.00686780 0.00154752 0.01348467 0.12513693 -0.33573183 N 2.75357985 -1.55746341 -2.48097563 0 -0.98901296 0.02895436 -0.00753390 0.01830157 0.58433807 -0.96969110 -2.45012450 N -0.05474289 0.35998315 0.35321894 0 -0.95979387 -0.03063275 0.00983300 -0.02280475 -0.63845778 0.70495504 -0.61001241 N -4.77720547 0.28257543 -3.79037786 0 -0.56641477 -0.07468623 -0.03368144 -0.03079754 0.88677371 0.55274171 -0.26141077 N -5.50425386 1.70592082 -0.61210322 0 -0.62155443 0.01112644 -0.06975337 0.00813882 0.83291376 -0.08200552 -1.39870226 C -7.91168547 2.25668716 -0.50339609 0 -0.69244462 0.00102060 0.00720647 0.00113518 0.16665880 -0.19111390 -0.12749389 C -5.01658964 -0.83305365 -4.70005131 0 -0.18258201 0.06873721 0.06190053 0.01345428 -0.34817904 0.38644049 0.63114566 C -3.93415499 2.60743117 -2.26838589 0 -0.58232307 -0.00819633 0.01081281 -0.02882348 -0.23118646 0.24615048 0.03205652 C -5.33444405 2.00157189 -2.04376292 0 0.05986816 -0.00019927 0.07681340 0.02136290 0.56651968 0.02957376 0.22118449 H 9.04193306 -1.74005806 5.48715448 0 0.13143723 -0.00441342 0.01991311 0.01945588 -0.15629555 0.02573551 -0.10334914 H 9.74980259 -0.92295897 3.24940681 0 0.13250178 0.00488417 -0.00529413 0.02709606 -0.19089153 -0.02743575 0.01667919 H 6.64340496 -2.16095233 5.95317888 0 0.14029671 -0.00879473 0.02486961 -0.00660761 -0.02642328 0.05518655 -0.17576531 H 8.06551838 -0.54319739 1.47600007 0 0.14125647 0.00888064 -0.02461532 0.00899315 -0.12999506 -0.05423988 0.13498448 H 4.29893017 -2.18946099 5.18447351 0 0.16262756 -0.00880960 0.02288667 -0.01138290 0.12152259 0.04312771 -0.13846026 H 5.73368740 -0.58356452 0.72527570 0 0.16266681 0.00762316 -0.02699750 0.00565443 -0.17332074 -0.10528839 0.17429933 H 3.27231717 -2.41740036 -2.41194654 0 0.40002686 -0.00915891 0.00384800 0.00977966 0.07277060 0.01052323 -0.56307542 H 1.86800182 -1.56816244 -2.97121024 0 0.42018709 0.00536952 -0.00427592 -0.01300043 0.42677176 -0.33338118 -0.36193112 H -0.64534032 0.64367044 -0.43766615 0 0.46826199 0.00212328 -0.01096003 -0.00898703 -0.18632275 0.02059721 0.60587645 H -0.09086837 0.92230290 1.18510425 0 0.40989205 0.00621294 0.01195195 -0.00107991 -0.30749372 -0.15704311 -0.00071118 H -3.81399226 0.60248160 -3.68515539 0 0.40823099 0.00366799 0.00381303 0.01700268 0.26445290 -0.10424684 0.14485972 H -4.66829348 1.42113721 -0.11351472 0 0.40067190 -0.00330854 0.00725468 0.01466804 -0.01888063 0.04707022 -0.11172534 H -8.66804886 2.33106327 0.27463707 -1 0.18404098 -0.00129136 0.01731417 -0.01129529 0.22076620 0.00781755 0.02288402 H -7.75805521 3.23197842 -0.95620239 0 0.16016221 0.01862901 -0.00560994 0.00498170 -0.11586785 0.06047134 -0.19512278 H -8.23935604 1.54254830 -1.25418115 0 0.20977895 -0.01847267 -0.01463845 -0.00361234 0.05081951 0.13469277 -0.20004776 H -4.12354279 -1.01704264 -5.29898643 0 0.11570285 -0.00144881 -0.01248044 0.02706012 -0.09570010 0.15737003 0.18471384 H -5.25389004 -1.72529340 -4.11883545 0 0.11152902 -0.01665943 0.02426950 -0.00573636 -0.06594897 -0.06379270 -0.18330500 H -5.85898066 -0.60011917 -5.35240078 0 0.10656913 0.01365056 -0.01090768 -0.02383423 0.03177743 -0.13701564 0.01672776 H -3.85646176 3.52310061 -1.67869341 0 0.16802531 0.01370275 0.01525434 0.00290597 -0.09887189 -0.16474611 0.06416930 H -3.83727002 2.89422607 -3.31720853 0 0.15686847 0.00287527 -0.02000260 0.00386677 -0.02421668 -0.16360556 0.05748050 H -6.03713226 2.78423929 -2.32158589 0 0.11981133 0.02313419 -0.00417722 -0.01633877 -0.23033011 -0.17530616 0.02050146 44 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:5]([N:13]([C@@:21]([C:7](=[O:3])[N:12]([C:16]([H:33])([H:34])[H:35])[H:27])([C:20]([C:9]1=[C:8]([H:24])[N:11]([H:26])[C:10]([H:25])=[N+:14]1[H:29])([H:42])[H:43])[H:44])[H:28])[C:15]([H:30])([H:31])[H:32].[O:2]=[C:6]([C:18]([C:19]([O:4][H:22])([C:17]([H:36])([H:37])[H:38])[H:41])([H:39])[H:40])[H:23]" energy=-28017.0354227515 dipole="-0.36197495460510254 1.3088316917419434 0.566876232624054" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.43414164 0.20162219 -3.98140907 0 -0.61272377 -0.03930363 -0.03054203 0.02078957 -0.15217997 -0.03298455 -0.14427638 O 1.31709671 -2.30492949 2.27378225 0 -0.53615117 0.02768788 0.00855905 -0.01231164 0.15789045 -1.56446445 0.09234965 O -0.17616196 4.31053019 -1.11544609 0 -0.64263684 0.01722694 0.01464904 0.01928771 -0.14780530 -0.14509045 0.72205859 O 2.03508043 -5.46260786 4.13664293 0 -0.65091556 0.01363666 -0.04644622 -0.04613340 0.52567565 0.02444926 0.17243387 C 0.25297788 1.20239830 -3.31149006 0 0.78972584 -0.00816963 -0.00588726 -0.01482213 2.06362295 -0.98536432 -0.51303667 C 1.42377245 -3.53078938 2.29724264 0 0.52085346 0.03129616 0.02011407 -0.01792760 -1.12914681 1.53474438 0.16698815 C -0.82960743 3.92616463 -2.07891297 0 0.68004155 0.02956853 0.00628843 0.01990802 0.81571823 -0.35932052 0.24295896 C 1.06936359 0.26304370 1.09014654 0 0.13536061 0.03175019 0.00090252 -0.00424132 -1.05818868 2.01195025 -0.64752513 C -0.47688213 1.47764516 0.07694855 0 0.34022057 0.03311801 -0.00015505 0.00114094 0.29089212 1.34531116 0.05308155 C -0.06100315 0.19364846 0.29551998 0 -0.36277634 -0.02895007 -0.00551548 0.00008515 0.04167249 -0.57831442 0.10642054 N 1.34521008 1.56275558 1.33329582 0 -0.23793171 0.02977671 -0.03777435 -0.06427625 1.71693993 -0.28150389 1.04032457 N -0.88809985 4.68414450 -3.17785192 0 -0.56154323 -0.01655116 -0.05715765 -0.03419343 -0.47085452 -0.02409418 -0.74967200 N -1.00004482 1.54681873 -2.99837470 0 -0.63356787 0.04473136 0.05444734 -0.00474677 -1.70555031 1.38795316 0.58837283 N 0.41291022 2.31911707 0.71712631 0 -0.27893305 -0.05364059 0.03327253 0.04671330 -1.33141446 -0.67243767 -0.72764993 C 1.45350587 2.01372004 -2.86595321 0 -0.65674603 0.00213030 -0.00203912 0.00634651 -0.23636547 -0.04943039 -0.04889605 C -1.58862579 4.39211178 -4.43185329 0 -0.18430367 0.01656978 0.06787363 0.03596900 0.05719533 -0.21489200 0.06266465 C -0.21926887 -6.10411930 4.63215351 0 -0.57567853 0.00385696 -0.00642321 0.00021546 -0.30751085 0.20679277 0.02731014 C 0.31417641 -4.42190409 2.83992553 0 -0.48682848 -0.01361828 0.01762263 0.00228868 0.61339438 0.26995692 -0.34453622 C 0.70368528 -4.96395063 4.21184492 0 0.33085379 -0.03180351 -0.03112075 0.04919712 -0.19308323 -0.88567370 0.56077826 C -1.72471440 1.90938175 -0.66163981 0 -0.37636390 -0.00378189 -0.02069813 0.02858042 0.47740126 1.03442538 0.47453219 C -1.53668189 2.55019712 -2.05648923 1 0.01821516 -0.06793723 -0.01405635 0.03783362 -0.03079729 -0.53537929 -0.59431964 H 2.30174351 -5.86458015 4.98333025 0 0.44502059 -0.00666355 0.00871311 0.00493175 -0.39292106 0.36642519 -0.64778972 H 2.32739377 -3.98589635 1.90413368 0 0.06715903 -0.01600072 -0.01314964 0.03719395 0.23217250 -0.32857969 0.01707689 H 1.53363729 -0.55225801 1.50654733 0 0.20295875 -0.03343446 0.01445146 0.00786785 1.53214121 -1.32887411 0.98332852 H -0.55358607 -0.71044517 -0.04667338 0 0.22725776 -0.02382704 -0.00851431 -0.01115699 0.23600142 0.32263353 0.14022426 H 2.17678380 1.93497479 1.92611551 0 0.41538230 0.00573548 0.01491925 0.02084295 -2.35965204 -0.63038468 -1.64759040 H -0.38775045 5.55935717 -3.11789536 0 0.39076170 0.01618478 0.00012360 0.00854004 -0.03791910 -0.19024251 0.14814951 H -1.67642057 0.93923205 -3.43813205 0 0.38117227 -0.01093032 -0.00874509 -0.01063412 0.02591825 0.05877289 0.11201013 H 0.39887553 3.33640742 0.62322682 0 0.42978442 0.02306148 -0.00415894 -0.00158509 0.28993294 -0.27567831 -0.07582252 H 1.45153546 2.14092445 -1.79049981 0 0.18002051 0.00070463 0.02301993 -0.00017910 0.02456365 0.29169834 0.10839559 H 2.35850263 1.47984707 -3.15590739 0 0.21539873 -0.01308494 -0.00865174 0.01748634 -0.31269509 -0.00068713 -0.01184444 H 1.44845927 2.97972298 -3.36605287 0 0.19435923 0.01910610 -0.01304299 0.00089568 0.01451537 0.12927286 0.20355211 H -1.50540018 5.24591923 -5.10792828 0 0.14996754 0.02495820 -0.01927534 0.00298527 0.01188464 -0.14323521 0.29856360 H -1.14675832 3.52339768 -4.92475700 0 0.13353844 -0.02493232 -0.01154509 0.01614466 -0.12374941 0.12569886 0.04137506 H -2.64804435 4.20367718 -4.24736166 0 0.11819233 -0.00206731 0.00669236 -0.02941921 0.10928601 0.03122786 -0.08165989 H -1.25758004 -5.76000786 4.66485167 0 0.16704042 0.00863321 -0.00025724 -0.02051365 0.11641841 -0.11837263 0.06364849 H -0.14926361 -6.93668556 3.92465615 0 0.17426261 -0.01644729 -0.01485068 0.00338682 0.04717862 0.21082133 0.11638582 H 0.05430846 -6.46728277 5.62748861 0 0.16067748 -0.00743461 0.02098814 0.00440965 -0.07595399 0.06202833 -0.14802654 H -0.62049317 -3.85872459 2.91000509 0 0.17911763 0.01198811 0.00375165 -0.01916247 0.28286338 0.00494156 0.03207784 H 0.16227594 -5.24949551 2.14158440 0 0.18066107 -0.02023174 -0.01110736 -0.00251016 0.13135092 -0.02937219 0.11217164 H 0.65390086 -4.15850735 4.95324707 0 0.06309130 0.02395462 0.02413443 -0.00204299 -0.01939744 0.02591496 -0.15491503 H -2.37894750 1.04101813 -0.76459527 0 0.18942454 -0.02104021 -0.00374595 -0.01473758 0.28861681 0.09456948 -0.06417829 H -2.25653863 2.62347078 -0.02916009 0 0.17520787 0.01958486 0.01406555 -0.01221878 0.01448995 -0.02672672 -0.02265728 H -2.54746413 2.77093673 -2.40143180 0 0.14143303 0.00419999 -0.00891313 -0.02888012 -0.03206842 -0.14012347 -0.06418950 54 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:5]1[C:8]([H:31])=[C:9]([H:32])[c:19]2[c:14]([H:37])[c:10]([H:33])[c:11]([H:34])[c:15]([H:38])[c:20]2[N:23]1[C:27]([H:49])([H:50])[H:51].[O:2]=[C:6]([N:24]([C@@:29]([C:7](=[O:3])[N:22]([C:26]([H:46])([H:47])[H:48])[H:41])([C:28]([c:21]1[c:16]([H:39])[c:12]([H:35])[c:18]([O:4][H:30])[c:13]([H:36])[c:17]1[H:40])([H:52])[H:53])[H:54])[H:42])[C:25]([H:43])([H:44])[H:45]" energy=-35905.73300400418 dipole="0.8234735727310181 -0.35127153992652893 0.16769124567508698" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -3.52058482 -2.24931359 0.00904877 0 -0.61655778 0.01167549 0.01910067 -0.02924771 -0.06569175 0.55793315 -0.51259708 O 2.01239419 3.95802712 0.94109827 0 -0.63823020 0.02288738 -0.03389102 0.00948904 -0.37029716 -0.08294164 -0.01558534 O -2.77503324 3.65315700 1.26745713 0 -0.62006629 -0.00545629 -0.01523790 -0.03306219 0.28265080 -0.61595458 -0.39028454 O 2.90759754 -2.21170449 -0.97762305 0 -0.59805226 0.00365034 0.05503454 -0.02539234 0.25330174 -0.50741935 0.41357803 C -2.52739739 -2.68458509 -0.56115973 0 0.71271574 0.02500911 -0.00990531 -0.01810443 -1.14022243 0.43323207 0.60026813 C 1.83606160 3.18066692 1.86881924 0 0.79831392 0.00857574 -0.02507626 -0.01310881 1.34732139 0.87352663 -0.66640514 C -1.67358720 3.72296429 1.79855216 0 0.65926367 0.01925255 0.01114397 -0.02426729 -0.80109155 -0.44823995 -0.49432865 C -1.83605790 -3.78505754 0.08498073 0 -0.37802440 0.00180663 0.01463342 -0.01231224 2.39645910 -1.17945015 -1.23970878 C -0.72251725 -4.33804369 -0.49432135 0 -0.07769153 0.00189610 -0.01731263 0.01466706 -1.52219355 1.06004918 0.34805244 C 1.37664294 -3.86668754 -3.57429218 0 -0.22067943 -0.00419850 -0.00241709 -0.02307970 0.00303457 -0.22613718 0.29186609 C 0.71810859 -2.80817461 -4.19940805 0 -0.09801310 -0.01368044 0.00852953 -0.01470329 -0.40222615 -0.00380473 0.54148167 C 1.63334060 -0.19271758 -1.19611025 0 -0.33425611 0.02533249 -0.00038977 -0.01294126 -0.74880534 0.01685943 1.04014254 C 1.30475771 -1.66994154 0.72078103 0 -0.28030327 -0.00052820 0.00777501 -0.01465538 -0.11807057 0.66906637 -0.51888698 C 0.89700872 -4.36309528 -2.36143970 0 -0.11675980 0.00796390 -0.00578639 -0.00703159 -0.00030199 0.52175832 -0.71387142 C -0.41936132 -2.24719524 -3.61075473 0 -0.27967131 -0.00768450 0.00013279 0.00693933 0.10831999 -0.02502505 -0.08694657 C 0.64696741 0.67422378 -0.69090575 0 -0.12166378 -0.00632642 0.00125925 0.01447948 0.40238655 -1.12389302 0.45539153 C 0.31121325 -0.80374259 1.21904314 0 -0.16569230 -0.01730044 -0.01550850 0.00003443 0.77082473 0.34948495 -1.19409943 C 1.96412623 -1.36696291 -0.48826900 0 0.40689570 -0.04864384 -0.01358850 0.05094589 -0.93811065 0.91819632 0.03441785 C -0.24335408 -3.80509162 -1.76753950 0 -0.03691912 -0.00307153 0.00901870 -0.00133460 0.07325895 -0.46457228 0.54922044 C -0.92573047 -2.73101234 -2.38759136 0 0.26561037 0.02122667 0.01758687 -0.03512890 -0.14524163 0.30466565 -0.19374926 C -0.01586813 0.37409818 0.51582062 0 0.05125956 0.01049915 0.00449967 -0.01186914 0.25226673 0.09052975 0.13124846 N -1.52832592 4.65187311 2.75485253 0 -0.56095743 0.01353724 0.02055904 0.06648613 0.83159983 0.67371589 1.03648412 N -2.08002639 -2.17298794 -1.78262806 0 -0.27320582 0.03643395 -0.03620581 -0.00564938 0.74625820 -0.75197208 0.22197227 N 0.65211755 2.65020108 2.17100573 0 -0.58640438 0.00304281 -0.04572183 -0.06030814 -1.57632124 -0.19562370 0.19947013 C 2.99161744 2.78608966 2.75694966 0 -0.68544883 0.00433401 -0.00331002 0.01833846 -0.04834338 -0.06492691 -0.05194606 C -0.33392090 5.11834860 3.45713806 0 -0.17623207 -0.03367731 -0.04198230 -0.06579290 0.07509910 -0.25531539 -0.26087457 C -2.78665137 -1.04645789 -2.40777159 0 -0.23989844 -0.06321720 0.03687983 0.03664866 0.04751483 0.08152458 -0.09011535 C -1.06778157 1.33511543 1.05299973 0 -0.32589707 0.00390063 -0.00048134 0.03209559 -0.30986205 -0.18253821 -0.13443124 C -0.54691732 2.76135159 1.32773113 0 0.00096964 -0.03377483 0.04052487 0.05744383 0.49982855 -0.07469623 0.02150290 H 3.00131178 -2.10702586 -1.92503071 0 0.45789507 -0.00142126 -0.01217358 0.00078583 -0.09884304 0.12647069 -0.04303693 H -2.22771406 -4.14937305 1.02628303 0 0.20008738 -0.00864509 0.02171665 -0.00939441 -0.08671319 0.24372147 -0.21211918 H -0.20665473 -5.16186953 -0.00945841 0 0.14592250 -0.02203238 0.01533866 0.01160488 0.03059138 0.14965579 -0.22681071 H 2.25782585 -4.30870056 -4.03024244 0 0.14650950 -0.01259615 -0.01221416 0.02138569 -0.16552326 0.07450487 0.08247012 H 1.08647144 -2.42109847 -5.14550257 0 0.14112602 0.00939877 -0.02620162 0.00960721 -0.13442138 -0.03774107 0.20376806 H 2.14058352 0.04480118 -2.11776543 0 0.15881272 0.01142357 -0.02106157 0.00966575 0.06362214 -0.02705543 -0.08809640 H 1.56151831 -2.57602715 1.24733317 0 0.16582222 -0.02222236 0.01229331 0.00555087 0.00752453 -0.04423704 -0.02496711 H 1.41927493 -5.18396473 -1.87836087 0 0.14444466 -0.02130186 0.01119818 0.01588267 -0.19911526 0.18479933 0.01431522 H -0.89997202 -1.42474842 -4.12746716 0 0.16042471 0.02060570 -0.01479669 -0.01000275 -0.01513645 -0.13120314 0.20605640 H 0.40071446 1.57832456 -1.23030949 0 0.14253779 0.02415857 -0.01403363 -0.00507493 0.02934317 -0.01509524 0.00260455 H -0.20506866 -1.04735422 2.13699603 0 0.14370501 -0.00935310 0.02201609 -0.01427376 0.00944079 0.00582493 -0.01987775 H -2.38076949 5.16087008 2.93371105 0 0.36681524 0.00912828 0.00326639 -0.01494015 0.08683702 -0.16007365 -0.21382734 H 0.61381352 2.00357223 2.93980551 0 0.36200613 -0.01263761 0.01220864 -0.00116451 -0.03399602 -0.05562887 -0.10809132 H 3.89136624 3.29288936 2.41115618 0 0.20957033 0.01141139 -0.01015286 0.01580121 -0.20437433 -0.06761311 0.05641359 H 2.77806854 3.07640314 3.78305054 0 0.17536540 0.00888249 0.01942644 -0.00318225 0.08006378 -0.11547645 0.12177815 H 3.13623714 1.70914745 2.69425464 0 0.18859860 -0.02154630 -0.00553828 0.00387274 0.05143730 -0.03451071 0.17151201 H 0.02230025 4.35471869 4.14911079 0 0.09784810 -0.02471589 0.01576663 0.00433457 0.10375016 0.19676085 -0.00777628 H 0.45058584 5.36679411 2.73935771 0 0.13660060 0.00317487 -0.02597358 0.01811198 -0.00911198 -0.04218834 0.20978770 H -0.57337147 6.01860380 4.02513552 0 0.11824670 0.02508347 0.01454103 -0.00876970 -0.09772545 -0.17529444 -0.14844157 H -2.12220097 -0.17933355 -2.47397447 0 0.12319205 0.02158675 0.00299177 0.02017571 -0.02305700 -0.20236266 -0.03460535 H -3.67122674 -0.73553896 -1.84409690 0 0.16644366 0.00810075 0.01722812 -0.02515651 0.43350068 -0.50806284 0.17740846 H -3.12268591 -1.32123542 -3.41203976 0 0.12027562 -0.01192496 -0.02493623 -0.00985335 0.16418353 -0.00240403 0.14964616 H -1.87513387 1.38652194 0.32057500 0 0.17000271 0.00104805 -0.01965289 -0.01754009 -0.05843540 0.17480107 0.29479331 H -1.49026203 0.93298644 1.97498548 0 0.13734895 -0.00912845 0.01951243 -0.00881159 -0.06429083 -0.04978626 -0.06708517 H -0.23384978 3.16729140 0.36603096 0 0.15580238 0.00702079 -0.02750758 0.00991733 0.22973080 0.16250651 0.18843979 54 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[F:3][C:20]([F:4])([F:5])[c:15]1[c:12]([H:32])[c:10]([H:30])[c:14]([O:6][C:26]2([H:51])[C:24]([H:47])([H:48])[C:22]([H:43])([H:44])[N:17]([H:35])[C:23]([H:45])([H:46])[C:25]2([H:49])[H:50])[c:11]([H:31])[c:13]1[H:33].[O:1]=[C:8]([N:18]([C@:28]([C:9](=[O:2])[N:16]([C:21]([H:40])([H:41])[H:42])[H:34])([C:27]([S:7][H:29])([H:52])[H:53])[H:54])[H:36])[C:19]([H:37])([H:38])[H:39]" energy=-48715.5141956257 dipole="0.9293758869171143 -0.6019912362098694 -0.1070416271686554" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -4.36017513 3.23971915 2.54028392 0 -0.64645022 0.03725792 0.02847072 0.00593567 0.15295675 0.16379920 0.13701718 O -5.13690615 -1.68894732 0.23518983 0 -0.60561806 -0.03700776 -0.00590285 -0.01053820 0.35445887 0.46362713 0.14074682 F 0.13145186 1.35401058 -4.96616888 0 -0.25814715 -0.01145377 -0.02022524 0.01647525 -0.72450423 0.41083452 0.42258000 F -1.64070296 1.36901009 -3.63569379 0 -0.26175150 -0.01323644 0.00862177 -0.02358008 0.37990490 0.42101216 -0.64299381 F -0.34390795 3.15136409 -3.77913117 0 -0.25625145 0.02634904 0.00442676 0.00530892 -0.24640399 -0.96871912 -0.23761541 O 2.75640512 -0.33349079 0.51641351 0 -0.36508980 -0.00656221 -0.02360346 0.01510684 -0.11402928 -0.01281430 -0.15627903 S -1.46420050 -0.22375411 0.49027556 0 -0.34893718 -0.04682282 0.03826607 -0.02516066 0.04718758 -0.10433345 0.20379572 C -4.72649097 2.41587639 1.71881425 0 0.79665154 0.00832003 0.00105321 0.01681344 -1.05767107 1.25003207 0.98114777 C -4.63235712 -0.80119693 0.91675758 0 0.66624343 -0.04824320 0.01454969 -0.00257841 -0.69171762 -0.80345625 -0.67332220 C 1.75057483 1.49983215 -0.58695221 0 -0.28598431 0.01344000 -0.00093191 -0.01296894 -0.14948632 0.14751682 -0.20431729 C 1.47926438 -0.70107281 -1.52558267 0 -0.32229140 -0.00498581 -0.01420945 -0.00912307 0.00508435 0.18883842 -0.23258574 C 0.99750960 2.04645753 -1.62753153 0 -0.05756921 -0.01951336 0.00109800 0.00538688 -0.16081557 -0.37553242 -0.12536401 C 0.71840733 -0.16257970 -2.57069468 0 -0.06219509 0.01102336 0.01250615 0.01199252 0.16257812 0.34701389 0.14422727 C 2.00913715 0.13270505 -0.53143209 0 0.39056206 -0.02598800 0.05648827 0.03072879 0.00139320 0.17302915 -0.37580761 C 0.47264606 1.22073114 -2.63833642 0 -0.24304076 -0.01291102 0.02189491 0.02221795 0.51706761 0.01423584 0.63790303 N -4.54841852 -0.88714868 2.25176764 0 -0.54041201 -0.07311485 0.02745964 -0.01990623 0.36668649 0.68074811 0.82329863 N 6.76870251 -1.52429795 0.34321797 0 -0.63468874 -0.02249914 -0.02941509 -0.08426573 0.69592190 0.19587378 0.26699123 N -3.84599566 1.58899045 1.15917897 0 -0.63489228 -0.04463996 -0.05219145 -0.01116585 0.60148752 -1.47637546 -1.12990654 C -6.19113159 2.33059788 1.33606529 0 -0.66133791 0.00779375 0.00181799 -0.00617799 0.24762455 -0.09000502 -0.03998938 C -0.35660678 1.79126716 -3.77555394 0 0.85081851 0.02336455 -0.04940751 -0.03627424 0.74705291 -0.23874860 0.78991133 C -5.02341318 -2.02203226 3.04072571 0 -0.18451090 0.06345800 -0.05054747 0.02858955 0.03822927 -0.02267125 -0.50082821 C 6.21947765 -0.95731217 -0.89822513 0 0.05989250 -0.01249238 0.07146426 -0.00639066 -0.06412824 -0.48437384 0.64720732 C 5.86234999 -2.34590054 1.16189027 0 0.05733303 0.06067923 -0.03769976 0.01290490 0.11842879 0.40620705 -0.69926858 C 4.95691967 -0.16367829 -0.57749248 0 -0.39011854 -0.01872399 0.01727756 0.01684493 -0.23003642 -0.11932328 -0.12722775 C 4.59347630 -1.55367517 1.46912766 0 -0.37539008 0.00678876 -0.02081699 0.02085439 -0.27149665 -0.07638839 -0.02990526 C 3.95096493 -1.05226207 0.17329769 0 0.26618010 0.03703206 0.02449826 -0.03035537 0.70778084 0.13700479 0.15546590 C -2.85252547 0.22512771 -0.59353954 0 -0.31333697 -0.00529436 0.04126957 0.00333061 -0.22450303 -0.19644593 -0.39596653 C -4.12435102 0.48539186 0.22847645 0 -0.00222967 0.05456308 0.02784504 0.04529537 0.48800087 0.48283187 0.57032168 H -0.49478567 -0.18800618 -0.43559706 0 0.21363519 0.00176804 -0.02542346 0.02742385 -0.31481543 0.07233794 0.11159698 H 2.15054655 2.14127684 0.19231915 0 0.17762528 0.01585406 0.01958833 0.00885797 -0.05971226 -0.15830147 -0.15456641 H 1.65077281 -1.77117312 -1.47958183 0 0.17480017 -0.02619459 0.00082520 0.00151577 -0.03975039 0.18273339 -0.02575904 H 0.82494426 3.12008452 -1.63505483 0 0.15049177 0.03146945 0.00207768 -0.00374992 -0.00783193 -0.31003702 -0.10902182 H 0.31653014 -0.82351255 -3.33567119 0 0.14995579 -0.02011899 -0.02143515 -0.01072074 0.09143350 0.16379519 0.19712538 H -4.10834646 -0.11958321 2.73639345 0 0.36371660 0.01431630 0.01047855 0.00865656 -0.10958522 -0.15620436 -0.09769461 H 7.64937830 -2.01056552 0.16805995 0 0.32445225 -0.00658070 -0.00183597 0.01481584 -0.54191631 0.25093699 0.07868060 H -2.88280821 1.72336721 1.43098950 0 0.40010485 0.00208444 0.00291117 0.01650625 -0.05429600 0.04724560 0.02538190 H -6.74408579 3.07867169 1.90323043 0 0.20619141 0.01647062 0.01304913 -0.00808932 0.21527423 -0.13969758 -0.07086764 H -6.29947424 2.53750157 0.27281871 0 0.17824173 0.00805699 -0.02076882 -0.00123890 -0.14979392 -0.15471472 -0.03463523 H -6.57903004 1.34061313 1.56964457 0 0.18707104 -0.02042687 0.00689828 -0.00740348 -0.09395888 -0.03204611 -0.18825537 H -6.07861710 -2.20536137 2.82793140 0 0.12765378 -0.00153654 -0.01131066 -0.02806690 0.15785144 -0.01964975 0.02263575 H -4.45411825 -2.91572762 2.77783060 0 0.12689824 -0.02051277 -0.01334408 0.01816653 -0.13625102 0.04326950 0.07105719 H -4.90184402 -1.81726396 4.10540962 0 0.12316530 0.00706598 0.02950353 0.00396305 0.04108135 0.10986853 -0.26193795 H 6.95848656 -0.29908299 -1.36737382 0 0.09821917 0.02338906 -0.00702173 0.01998853 -0.07394350 -0.21693470 0.20780024 H 5.98450994 -1.75814843 -1.60811913 0 0.04711875 -0.02473155 -0.01231859 -0.00814045 -0.14031211 0.03999629 -0.21603906 H 5.60486126 -3.26811719 0.62918407 0 0.04682681 -0.01969322 -0.01992131 -0.00661240 -0.18703532 -0.15416712 0.07694022 H 6.35600710 -2.62660789 2.09849644 0 0.09915686 -0.00038374 0.02833254 0.01375579 0.00187436 0.12485253 -0.28793555 H 4.52232933 0.20373525 -1.51127470 0 0.14400025 0.00602618 -0.02214798 -0.00930282 -0.01157983 -0.02386542 0.12521055 H 5.21598101 0.70216250 0.03966616 0 0.15221128 0.01458587 0.01542259 0.00872293 -0.10201413 -0.16540018 -0.01600359 H 4.84279299 -0.70203286 2.10994577 0 0.15299939 0.01851262 0.01055425 0.00878203 -0.07923926 -0.08115696 -0.17244773 H 3.88644052 -2.18907523 2.01057124 0 0.14144227 -0.01528691 0.00990747 -0.01578874 0.06707031 0.11780851 -0.07445603 H 3.69925952 -1.91692865 -0.44899252 0 0.06204117 -0.02531409 -0.01668561 -0.00541021 -0.05034017 0.05368422 -0.00924689 H -2.59574080 1.12549794 -1.15358794 0 0.17648259 0.02332371 -0.01037061 0.00869275 -0.09417462 -0.11280608 0.13909484 H -3.03885484 -0.58451557 -1.30296636 0 0.18582484 -0.02414211 -0.01332122 -0.00319002 -0.05434991 0.15826175 0.20804855 H -4.90523767 0.78905976 -0.46941799 0 0.15242234 0.00979728 -0.02024950 -0.01922415 0.02959160 -0.13834947 0.10757912 35 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]1[C:12]2=[C:13]([N:6]=[C:11]([N:14]([H:22])[H:23])[N:15]1[H:24])[N:16]([H:25])[C:10]([I:4])=[N:5]2.[O:2]=[C:8]([N:18]([C:21]([C:9](=[O:3])[N:17]([C:20]([H:31])([H:32])[H:33])[H:26])([H:34])[H:35])[H:27])[C:19]([H:28])([H:29])[H:30]" energy=-35292.11719230466 dipole="-0.0548514761030674 -0.6993292570114136 -0.010945968329906464" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.07954842 -2.46551585 0.76980072 0 -0.62565994 -0.00371998 0.01033925 0.04161601 0.11676569 0.11761523 0.03695351 O -1.08607471 2.05941486 0.28893882 0 -0.65315765 0.01016494 0.02174860 -0.03920206 -0.25182867 -0.06419703 -0.00143521 O 1.40865266 0.78341144 -3.05954909 0 -0.59519869 0.01141617 -0.02466771 -0.01922446 0.53686297 -0.21474604 0.48241773 I -0.79288059 2.19410276 4.99704647 0 0.00167041 0.04073536 0.04075611 0.07671588 -0.65985864 -1.66416907 -1.63012457 N -0.49542123 -0.19112708 2.90913820 0 -0.36218074 -0.03470023 -0.04273384 -0.04451784 -0.34351096 0.34145793 0.14319938 N -3.65638328 -1.20144141 1.47898126 0 -0.77679133 0.04228686 0.02441825 0.02213724 0.67708290 1.00407517 1.11075914 C -1.03234863 -2.06247759 1.08848763 0 0.73058140 -0.03923114 -0.02006336 0.00170529 3.41555643 0.42505705 0.69644374 C 0.07490902 1.77758968 0.02946952 0 0.81515682 -0.00821307 0.00076272 -0.01577017 -0.59280694 1.29963672 0.60033882 C 2.20249248 0.42736816 -2.19267821 0 0.68417150 0.01185129 -0.04477042 0.00253919 -1.55886745 0.54550010 -0.80208176 C -1.33996785 0.62803328 3.49466395 0 0.24614027 -0.02178376 -0.02696897 -0.02156620 1.09387696 -0.33175090 -0.13479403 C -3.35390949 -2.15308762 0.64883935 0 0.95066625 -0.00685448 -0.01786055 -0.00089931 -0.35447288 0.87785488 1.16794407 C -1.28542674 -0.98645729 2.06281066 0 -0.19996260 0.03285683 0.04769399 0.11106864 -0.79609191 -0.41380420 -0.15341735 C -2.60360432 -0.62885249 2.18033695 0 0.53541005 0.03069837 0.01012926 -0.07800512 -0.22757275 -0.67340314 -1.04639995 N -4.40192699 -2.66708446 -0.01997544 0 -0.97132504 0.02138858 -0.02173357 0.00177871 -0.48332164 -0.98287326 -0.90291679 N -2.09433031 -2.65086246 0.44881594 0 -0.72748548 -0.00591649 0.01587754 0.01180436 -1.91115892 0.85287142 0.18185204 N -2.63203549 0.38878414 3.08237267 0 -0.47322506 -0.00499387 -0.01233437 0.01493846 -1.03663993 0.83576381 0.54256684 N 3.51774025 0.32798418 -2.42021990 0 -0.57907867 0.01313412 -0.08132886 0.02106315 1.14398658 -0.03299661 0.30418131 N 0.38744855 0.57979435 -0.45875439 0 -0.54957438 -0.02462911 -0.01632406 0.07086127 1.40881515 -1.51202202 -0.75170559 C 1.16986024 2.79554629 0.27577674 0 -0.65630949 0.00512519 0.00399871 -0.00608736 -0.06800020 -0.28151876 -0.14947364 C 4.15010738 0.61790097 -3.70654988 0 -0.17232324 -0.01855641 0.07533834 -0.04301506 -0.38615233 -0.10945490 0.03577853 C 1.72233129 0.06227798 -0.78347546 0 -0.23901100 0.03810750 0.02710948 -0.09106623 -0.41360328 0.45897788 0.16130182 H -4.36019993 -3.65639400 -0.22789176 0 0.40041378 -0.01350100 -0.00535081 0.00109005 -0.28689772 0.29813331 -0.03870222 H -5.27882528 -2.28976417 0.32643726 0 0.44094419 0.00919758 0.00414187 -0.01023590 0.30491793 -0.38458428 -0.23156904 H -1.89802265 -3.22311687 -0.35897237 0 0.41940275 -0.00826927 -0.01256519 0.00432147 0.21666189 -0.00663181 0.23475230 H -3.45040202 0.93044740 3.33802676 0 0.39603975 0.01103255 0.00404042 -0.01546415 0.37044913 -0.23470153 -0.10320839 H 4.10623169 0.01857186 -1.66275930 0 0.35002738 -0.00599517 0.01282598 0.01228202 -0.09223915 0.07635962 -0.15831573 H -0.39760390 -0.01489229 -0.66152829 0 0.37026894 -0.01125566 -0.00331556 -0.01360472 0.07324421 0.08390577 0.02733039 H 1.70109355 2.98521686 -0.65463734 0 0.18316263 0.00316567 -0.02154774 0.00688231 0.20188288 0.00290226 0.05778577 H 0.71593022 3.72049761 0.62702858 0 0.20091936 0.01694787 0.00698710 -0.01302720 -0.00064538 -0.23025733 -0.05099882 H 1.85086441 2.41601753 1.03379345 0 0.17663866 -0.00840838 0.01868614 0.00981856 0.17570883 0.06367872 -0.03341335 H 5.20988131 0.83456171 -3.56697679 0 0.11517707 0.00675967 0.00591806 0.02909999 -0.18869855 -0.07619724 0.11155238 H 4.03989840 -0.24027072 -4.37155771 0 0.11389872 -0.02580616 -0.01314626 -0.00898561 0.07633796 0.13426688 -0.07058080 H 3.66903400 1.48067999 -4.17335224 0 0.13901313 0.02324027 -0.00918648 -0.01833778 0.03470748 -0.19361146 0.15937419 H 2.44463778 0.42760047 -0.05474938 0 0.13754544 0.01346234 0.02150187 0.01213766 -0.06052068 -0.05852542 0.06800563 H 1.70870173 -1.02445662 -0.70713705 0 0.17406467 -0.02977327 0.00397642 -0.00632372 -0.12902409 0.05390707 0.13408567 52 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([O:6][H:28])[C:13]1=[C:12]([H:29])[C:8](=[O:2])[N:16]([H:32])[C:10](=[O:4])[C:22]1([H:41])[H:42].[O:3]=[C:9]([N:19]([C@@:27]([C:11](=[O:5])[N:17]([C:23]([H:43])([H:44])[H:45])[H:33])([C:26]([C:25]([C:24]([N:18]([C:14]([N:15]([H:30])[H:31])=[N+:20]([H:36])[H:37])[H:34])([H:46])[H:47])([H:48])[H:49])([H:50])[H:51])[H:52])[H:35])[C:21]([H:38])([H:39])[H:40]" energy=-37206.71432459316 dipole="1.0770537853240967 -1.1064108610153198 1.439186930656433" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 2.77959943 5.71801472 0.96463859 0 -0.55694377 -0.04103225 -0.04044452 0.03994569 -0.67531478 0.82117271 0.56141168 O -0.50810236 1.99174166 1.62037444 0 -0.65770036 -0.02346268 -0.02532977 -0.01211127 -0.05235171 -0.15821458 -0.70399112 O -2.39501595 -3.02601576 -0.97179419 0 -0.63234746 0.02082967 0.02771782 -0.02014622 0.22713108 0.25631097 -0.27017921 O -1.32107806 4.55255318 5.10276365 0 -0.56890374 0.00758226 0.05348375 -0.02526318 0.25632042 0.56173450 -0.30557004 O -0.48554507 0.27561891 -4.25056219 0 -0.60622215 0.04219821 -0.00821306 -0.00150755 -0.07774401 -0.08216567 0.57459068 O 1.85267138 7.43899107 2.10243964 0 -0.61528862 0.00336321 0.03625186 -0.04247542 -0.17764200 -0.80893397 -0.10771483 C 1.92490256 6.14650249 1.72009206 0 0.76093787 0.04374289 0.00108386 0.01161084 1.78206933 -0.43928993 -1.29844809 C -0.30353633 3.06699634 2.16608214 0 0.84823364 -0.02002250 0.01122133 -0.02407933 -0.00960937 -1.81610358 0.02326451 C -1.83780575 -3.61210513 -1.89122987 0 0.79811156 0.03024360 0.00792516 -0.00560296 -1.09887695 -0.19555236 1.36239314 C -0.72015631 4.45198393 4.05221128 0 0.80634856 -0.02827845 -0.00248767 -0.01010214 -0.76028800 0.73204106 2.47772455 C -0.45744368 -0.94259411 -4.16607523 0 0.66094619 0.01204951 -0.03045610 0.00606092 -0.12840983 0.73359901 0.33070776 C 0.65535212 4.01288176 1.63092542 0 -0.39289284 -0.00440992 -0.01118946 0.00420614 1.18654883 3.15832353 0.88942820 C 0.94610095 5.20289087 2.28322601 0 0.03192501 0.00323781 0.03777861 -0.01784226 -2.01720786 -2.11522865 -0.00487198 C 0.47176236 -1.44662523 2.85764360 0 1.02497506 0.00344152 0.00169404 -0.00904825 0.24697113 0.17049631 -0.85591352 N -0.48419529 -0.56426656 2.82508755 0 -0.94327557 -0.00163322 0.00028595 -0.00983516 -0.59419572 1.19682157 -1.22944152 N -0.89861715 3.27945518 3.37477446 0 -0.72069085 -0.00210462 0.01095953 0.01093678 0.51104766 0.91622174 -1.30276811 N -0.22666055 -1.64421439 -5.28425312 0 -0.56159955 -0.06908389 0.00365186 0.00338190 0.26804933 -1.11893618 -0.87038654 N 1.33824623 -1.61167073 1.87215674 0 -0.64516598 0.03366590 -0.07404760 -0.00810199 0.61441666 0.21509548 -0.51551974 N -0.99123979 -3.01843834 -2.74046493 0 -0.61311054 0.07916911 0.00626546 0.01142479 0.89756119 0.70470238 -1.18786454 N 0.55615413 -2.18589783 3.92746162 0 -0.95412892 -0.00667127 0.01467769 -0.00486629 0.51167846 -1.43800056 1.53782618 C -2.07591796 -5.09013414 -2.09495711 0 -0.68100023 -0.01504286 0.00676403 -0.01589816 -0.00399842 0.06510959 -0.07806266 C 0.22140063 5.55227375 3.57479930 0 -0.49314940 -0.00549208 -0.03035885 0.02020469 0.22227412 -0.75692952 -0.96451557 C -0.02536518 -3.07771397 -5.50847673 0 -0.18499765 0.08262090 0.00902579 -0.01073036 -0.18836904 0.34334445 0.07456649 C 1.32590544 -0.96170151 0.54538393 0 -0.00577391 -0.04502259 0.04930346 -0.01915134 -0.44764951 -0.14657718 -0.42297184 C 0.24598396 -1.56028664 -0.36634272 0 -0.28131205 0.00845159 -0.02782601 0.01073974 0.01438043 0.02381198 -0.21740884 C 0.49802840 -1.22992253 -1.84622252 0 -0.27653533 -0.02259324 0.02155116 -0.02832537 -0.06363697 0.31200841 0.22204588 C -0.68929136 -1.57122874 -2.77350020 0 0.00209668 -0.07881914 0.02947948 0.00595821 0.01868855 -0.44030172 0.45362836 H 2.57325697 7.88876009 1.63180661 0 0.48806393 0.00790313 -0.00474178 0.00808736 -0.15193488 -0.01294978 0.13764825 H 1.14634681 3.75517368 0.69739723 0 0.23168102 -0.00398713 -0.02351503 0.01357238 -0.16466808 0.03330320 0.25745603 H -1.16496170 -0.50732875 3.55553722 0 0.43740231 0.00163252 0.00909046 -0.01135088 -0.05995822 0.07941066 0.00908171 H -0.51632726 0.10861055 2.06336260 0 0.48011333 0.01044273 -0.01145005 0.00013227 -0.31439215 0.14703517 0.37760308 H -1.69658101 2.71645045 3.63398647 0 0.42338821 -0.00712273 0.00432154 -0.01322071 0.23847136 -0.02711189 0.10659245 H -0.13932988 -1.04959309 -6.09558487 0 0.37966812 0.01085599 -0.01452155 0.00123067 -0.00836397 -0.01073082 0.19735304 H 2.05595970 -2.30088663 2.01591468 0 0.38767922 -0.01131410 -0.00172191 0.01469664 -0.07278100 0.02352740 0.01216309 H -0.58375782 -3.59934855 -3.45468378 0 0.36236367 -0.01002009 -0.01349130 0.00602789 -0.14667518 0.15662782 0.34834558 H 1.27247190 -2.88461280 4.00568724 0 0.43774819 -0.01053762 0.00237685 0.01025758 -0.17659217 -0.07015280 0.22642025 H -0.10706969 -2.06488991 4.67030811 1 0.44464204 0.00112338 0.01114680 -0.00938329 0.18883325 -0.17794217 0.11213116 H -2.78798246 -5.43919277 -1.34742379 0 0.21545757 -0.00407479 0.01569971 -0.01531393 0.17206655 0.12505539 -0.13913333 H -1.13870871 -5.63174057 -1.98549330 0 0.17927085 -0.01175057 0.00516266 0.01794824 -0.01330567 -0.13311031 -0.12022326 H -2.49081898 -5.25869513 -3.08673000 0 0.18692790 -0.00293000 -0.01844436 -0.01252729 0.08739906 -0.16149646 -0.04490054 H 0.95152009 5.74669886 4.36522532 0 0.22048259 0.00438575 0.01787267 0.01760665 -0.24682741 0.00746189 -0.01468441 H -0.36440131 6.46484995 3.43059564 0 0.22817582 0.02172329 -0.00462244 -0.01301361 0.07628789 -0.12075141 0.15300439 H 0.72814798 -3.47028375 -4.82365513 0 0.10467683 -0.00377921 0.01756791 0.02506593 0.01913542 -0.08135830 -0.18083690 H -0.96726328 -3.61767554 -5.39225721 0 0.11148843 -0.00788120 -0.00026869 -0.03131540 0.15527095 -0.09963101 -0.10689048 H 0.33009347 -3.23662305 -6.52904224 0 0.14836095 -0.00181400 -0.02961497 0.00941762 -0.04919159 0.12810065 0.27128601 H 2.30147576 -1.11270046 0.07816019 0 0.13094483 -0.00757203 -0.01936707 0.02450683 -0.01786149 0.02774259 0.40174672 H 1.16542101 0.11382756 0.64336658 0 0.12673855 0.03203375 -0.00039516 -0.00912112 0.15375622 -0.09422138 0.14576700 H 0.24040335 -2.64406610 -0.24480532 0 0.14193408 -0.02497877 -0.00280261 -0.00003810 -0.17378332 0.09672935 0.13221525 H -0.72351688 -1.16179228 -0.06435084 0 0.14984365 0.01089739 0.00184791 -0.02435896 -0.02281783 -0.29495049 -0.08402207 H 0.69443572 -0.15863149 -1.92022443 0 0.15574394 0.02682988 -0.00015058 -0.00058023 -0.02457828 -0.06059064 -0.24612989 H 1.38840425 -1.76087272 -2.18724465 0 0.12102119 -0.01574199 -0.00756977 0.01739733 0.03927210 0.03077677 -0.03261159 H -1.56335425 -1.04252684 -2.38603401 0 0.16370571 0.01463086 0.01299466 -0.02314976 0.04915372 -0.20559050 -0.09107045 61 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:10]([N:24]([C@@:33]([C:12](=[O:3])[N:23]([C:26]([H:46])([H:47])[H:48])[H:41])([C:32]([C:31]([C:27]([H:49])([H:50])[H:51])([C:28]([H:52])([H:53])[H:54])[H:58])([H:59])[H:60])[H:61])[H:42])[C:25]([H:43])([H:44])[H:45].[O:2]=[C:11]([O:6][H:34])[C:30]1([H:57])[N:4]=[C:13]([C:16]2=[C:15]([H:36])[S:8][C:14]([c:22]3[c:20]([H:40])[c:18]([H:38])[c:17]([H:37])[c:19]([H:39])[c:21]3[O:7][H:35])=[N:5]2)[S:9][C:29]1([H:55])[H:56]" energy=-61168.5773035021 dipole="0.05951736494898796 0.024539323523640633 0.12192355841398239" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 1.12526095 -5.67401648 3.32022142 0 -0.65034908 0.00110917 0.01856791 0.03697770 -0.06053232 0.30508563 -0.06857591 O -2.65433669 -0.13969675 -5.93465900 0 -0.57807517 0.00179046 -0.04381786 0.06019850 -1.12827039 0.07452399 1.24288011 O -2.13958263 -2.20085788 2.54527855 0 -0.63739216 0.01073008 -0.01484940 -0.03041022 0.14564899 -0.20072934 -0.26547480 N -1.04495156 0.40514445 -3.62201881 0 -0.43581995 -0.01625969 0.01529109 -0.07072002 0.08449614 1.60267043 0.52363849 N 0.19208740 3.45199132 -1.88323724 0 -0.46265408 -0.02721152 -0.04532804 0.01022676 0.43425950 -0.27654848 -0.50158691 O -4.54955053 -0.03490330 -4.71464777 0 -0.63111418 0.00085836 0.05194279 -0.00453241 0.73621362 -0.04679059 0.25256613 O -0.30245984 4.86322451 0.33028919 0 -0.60433143 0.03530227 0.02845723 0.01357462 0.60447705 0.35544127 -0.30501586 S 2.43577743 3.48949528 -3.17736959 0 0.06624962 -0.03624097 -0.04684317 0.02684541 -1.17936039 -0.52064413 0.29989916 S -2.49603534 1.81395507 -1.96040213 0 -0.09164226 -0.00587941 0.02244530 -0.05871678 -0.15224139 -0.12045995 0.18525836 C 0.06049633 -5.77711248 2.72462130 0 0.81664866 0.02051384 0.00545088 0.02087975 1.07881212 -0.93472850 0.90935612 C -3.20533371 -0.14291322 -4.84534216 0 0.75899965 0.01621100 -0.01394486 -0.04150793 1.83011580 0.11046015 -1.59935260 C -1.02494419 -2.46801209 2.98162746 0 0.68014640 0.01778060 0.01434393 -0.02547971 -0.90938771 -0.10636345 -0.92317218 C -1.03747582 1.49478757 -2.88887882 0 0.24349912 -0.00900540 -0.02031646 0.00940140 -0.45186311 -2.28742480 -1.18350434 C 1.32307935 4.12147236 -1.96405482 0 0.25797686 0.00351409 0.01618868 -0.02949691 -0.60530329 -0.27592549 0.08167721 C 1.25923908 2.25964308 -3.56207442 0 -0.30458307 -0.00010755 -0.01999016 0.02683422 -0.29897568 0.18504992 0.24020983 C 0.13436981 2.39250827 -2.78922701 0 0.23583248 0.03670349 0.03613134 -0.02295605 0.89667511 0.39013040 -0.18376018 C 2.20751548 7.50088310 0.55001366 0 -0.05675796 -0.01089601 -0.00819620 -0.00393777 -0.36448008 -0.53154373 -0.16790797 C 3.01982737 7.20459509 -0.54535633 0 -0.22157870 -0.00650836 0.00586173 -0.01426394 0.00772401 -0.31974012 -0.30580929 C 1.09906816 6.69802094 0.82036960 0 -0.30481449 0.00661698 0.00359995 0.00272804 0.40811619 0.40133998 0.05994384 C 2.72771096 6.10621119 -1.36157036 0 -0.08693854 -0.00510256 0.00978938 -0.01452006 -0.17101356 0.44269350 0.64453733 C 0.79810607 5.60430527 0.01037902 0 0.43008238 -0.03231964 0.02088038 -0.05417002 -0.64516205 -0.58824605 -0.03977215 C 1.61355102 5.28390169 -1.09752882 0 -0.19250515 -0.00632687 -0.01654982 0.00667083 0.62727934 0.20373468 -0.33948398 N -0.64167166 -1.97655070 4.16427088 0 -0.56884378 -0.01853257 0.03130331 0.05760071 0.76233262 0.05309368 0.94474089 N -0.56987137 -4.74742174 2.16096115 0 -0.62143940 0.06926364 -0.00142010 0.03038617 -0.56875634 1.09411275 -0.26910549 C -0.61115295 -7.12424707 2.60388517 0 -0.68410653 -0.01607811 0.00560176 0.00570236 0.00783588 0.04087205 -0.08786008 C 0.58755958 -2.28158331 4.89969015 0 -0.19788139 0.02130024 -0.03920465 -0.06833771 -0.04728651 -0.15102684 -0.29574692 C 1.89255571 -1.15961921 1.13514340 0 -0.46788225 -0.00905564 -0.01773664 -0.03005077 -0.43347242 -0.03340420 0.19977172 C 0.59229326 -1.10546863 -0.96133250 0 -0.47017360 -0.00564116 0.02928820 0.00277901 -0.36201420 -0.00690773 0.29620287 C -3.02924252 0.09742542 -2.27400422 0 -0.31442705 0.02165651 -0.00949499 0.01284883 -0.30816928 -0.27012646 0.21850426 C -2.33367443 -0.33533368 -3.57489157 0 -0.01530241 0.04173589 0.01542607 0.05838876 -0.48328820 0.93464386 0.88140357 C 0.51744455 -1.43965387 0.52685970 0 0.02611674 -0.01278423 -0.00773334 0.01931616 0.44982359 -0.26321867 -0.30701581 C 0.08218291 -2.90701103 0.70128965 0 -0.31868300 0.01795637 0.01881744 0.00999435 -0.30883935 0.72403407 0.36243576 C -0.07676747 -3.36772108 2.16419673 0 0.01290568 -0.06392496 -0.02928353 -0.01688542 0.45168820 0.00184620 -0.17957570 H -4.87491512 0.07056593 -5.62171221 0 0.47206160 0.00175367 -0.00979760 -0.00575890 0.00437892 -0.05955203 0.14649862 H -0.42782795 4.19550276 -0.38000038 0 0.47540709 -0.00672627 -0.00598923 -0.00251010 -0.02379061 0.14176483 0.21165441 H 1.37925792 1.48742461 -4.31651592 0 0.23429485 -0.02202712 -0.01931220 -0.00058266 0.18542594 0.36941472 0.19199926 H 2.43299913 8.35102081 1.18794990 0 0.13637933 0.02347667 0.01768712 0.00619872 -0.06939139 -0.18596448 -0.13593881 H 3.88018990 7.83042240 -0.76360905 0 0.14629377 0.01663405 -0.00486248 0.02178676 -0.16540781 -0.16914602 -0.00813477 H 0.45572925 6.91812181 1.66646028 0 0.17509668 0.00501753 0.02009664 -0.01568980 0.05588341 -0.13477415 -0.19643295 H 3.38099480 5.91017914 -2.20671296 0 0.15436682 -0.00526401 -0.02346679 0.01864817 -0.19419119 -0.08518452 0.09340014 H -1.31993484 -1.37875843 4.61104822 0 0.36945674 0.01054134 0.00801934 -0.01156251 0.00814774 -0.13117968 -0.16591574 H -1.46293700 -4.91541719 1.72660995 0 0.37432635 -0.00207660 -0.00743504 -0.01558649 0.07451100 0.17003371 0.02244573 H -1.56680644 -7.09851170 3.12377214 0 0.18392096 0.00078316 0.01338835 -0.01756754 -0.08530443 -0.10625879 -0.10019322 H -0.76349866 -7.35844994 1.55224109 0 0.17928085 -0.00502359 -0.02133431 0.00056009 -0.17133979 -0.10954166 0.01458828 H 0.03076456 -7.87921143 3.05559969 0 0.20850049 -0.01218263 0.00989179 0.01546088 -0.10786510 0.18003541 -0.07103450 H 0.47651660 -1.98579729 5.94396782 0 0.12787648 0.00817223 0.02823433 -0.00512721 -0.08270602 -0.00994648 -0.22953622 H 1.43094075 -1.73914003 4.47023201 0 0.10502080 0.01718270 -0.01427002 0.01907860 0.04629457 -0.06888922 0.14602585 H 0.79550546 -3.35426497 4.86663389 0 0.14391018 -0.03181061 -0.00332463 0.00160468 0.02370537 0.20198190 0.02508350 H 2.18036723 -0.12820978 0.93066639 0 0.14638619 0.02273098 -0.00740637 0.00114846 0.08108193 -0.08271900 0.04427779 H 1.86107814 -1.29604518 2.21349669 0 0.13146710 -0.00341494 0.02289759 -0.00746098 0.22668396 0.00654914 0.07566006 H 2.63582826 -1.83178127 0.70621824 0 0.14338568 -0.01572877 -0.01216213 0.01139243 0.05387525 0.03481098 0.06500293 H 0.85319340 -0.05538584 -1.08883023 0 0.15753947 0.02404900 0.00100460 0.00439486 -0.00672068 -0.07444701 -0.15815783 H 1.34326279 -1.72496784 -1.45176816 0 0.14041330 -0.01422939 -0.00556202 0.01652648 -0.02364573 0.04828490 -0.06652681 H -0.37538823 -1.28616297 -1.42543638 0 0.14507970 -0.00230193 -0.00740311 -0.02262466 0.08409932 0.04848054 -0.19935820 H -2.68930316 -0.53726113 -1.45011520 0 0.16552679 -0.01253496 0.02139640 0.01164436 -0.00457620 0.27609578 -0.08411720 H -4.11917305 0.02121517 -2.31994295 0 0.18805368 0.00059422 -0.00483950 -0.02760692 0.29120952 0.19137424 -0.05593647 H -2.12765694 -1.40789020 -3.51998925 0 0.14568903 -0.02815246 0.00375222 0.01047983 0.07208066 0.17658773 -0.16014068 H -0.21555144 -0.77903521 0.98776162 0 0.11732093 0.01731090 0.01033422 -0.01831158 -0.09978089 -0.06475249 0.07915358 H 0.81506997 -3.55029702 0.21164197 0 0.14225550 -0.01057129 -0.00858154 0.01915162 -0.03158811 -0.07863808 0.12590161 H -0.87316424 -3.03930116 0.19156276 0 0.12799937 0.00317625 -0.00824807 -0.02210800 -0.01638672 -0.04269180 0.02405087 H 0.91338342 -3.34400582 2.61626720 0 0.15132332 0.00056311 0.00907585 0.02884678 -0.17539163 -0.42956394 0.04642953 55 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:5]([c:14]1[c:12]([H:31])[c:10]([H:29])[c:9]([H:28])[c:11]([H:30])[c:13]1[H:32])[N:18]([C:27]1([H:55])[C:25]([H:51])([H:52])[C:23]([H:47])([H:48])[N:17]([C:7](=[O:3])[C:20]([H:39])([H:40])[H:41])[C:24]([H:49])([H:50])[C:26]1([H:53])[H:54])[H:35].[O:2]=[C:6]([N:16]([C:22]([C:8](=[O:4])[N:15]([C:21]([H:42])([H:43])[H:44])[H:33])([H:45])[H:46])[H:34])[C:19]([H:36])([H:37])[H:38]" energy=-34333.58432291374 dipole="0.5793429613113403 1.402561068534851 0.6822553873062134" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 2.77214432 0.43309912 4.40871239 0 -0.59890854 -0.01912555 0.00349409 0.02817937 -0.21143930 0.18787767 0.21768710 O -4.32957840 -0.88197422 -2.71104288 0 -0.66450226 -0.01090748 0.00162101 -0.03774767 -0.43528959 -0.21547483 -0.17143047 O 0.56155795 -1.42900586 -2.57213736 0 -0.62224358 -0.02969860 -0.02540293 -0.01884436 -0.33486518 -0.37941134 -0.01137535 O -1.74544263 -4.08396292 -4.77113247 0 -0.62810946 -0.01721881 -0.02949536 0.01730995 -0.29608986 0.19397900 0.24224228 C 1.73563612 1.01926851 4.12087250 0 0.72318971 -0.03576547 -0.01538393 0.01167781 1.20489204 -1.31529582 -1.11522913 C -3.17743993 -0.64984906 -2.36851478 0 0.80230826 -0.02113400 -0.00337589 -0.02140322 -0.68790674 0.38133705 -0.12675530 C 1.50952995 -0.84417015 -2.07500648 0 0.73037207 -0.02131179 -0.00300839 -0.01227131 -0.60418916 -0.16529138 0.84871119 C -2.42843747 -3.20278931 -4.25618124 0 0.70967638 -0.00654876 -0.04209431 0.00823625 0.97646224 -0.81555885 -0.51650077 C 0.72133940 4.67269659 6.14615774 0 -0.10108505 -0.01404443 -0.00709084 0.00376837 0.05677839 -0.24988522 -0.13245218 C 1.71969056 3.83804154 6.65252972 0 -0.15301029 -0.00168744 -0.01220733 -0.00842901 -0.15778530 -0.22740187 -0.41541305 C 0.03853514 4.31154299 4.98263264 0 -0.14900371 -0.01063314 0.00661063 0.01212066 0.22160567 -0.23495145 0.08706664 C 2.03429723 2.64457345 5.99654484 0 -0.07898758 0.00781788 -0.01646003 -0.01575932 -0.09475128 0.00760213 -0.09448721 C 0.35239565 3.11763310 4.32477093 0 -0.11669295 0.00564750 0.01523154 0.00963739 0.28285724 0.14217824 0.49971792 C 1.35869098 2.26281190 4.82125568 0 -0.14655969 0.02416387 0.01742612 -0.00045930 -1.01279473 1.22520661 0.44332239 N -3.22947550 -2.40369654 -4.97170591 0 -0.58233058 -0.01576098 -0.08280683 0.00555455 -0.87546718 0.89822787 0.16033767 N -2.22566891 -1.57689583 -2.34253979 0 -0.60709566 -0.08053468 -0.03401321 -0.01695181 0.99025130 -0.63538402 0.28125471 N 1.80229557 -1.02295375 -0.72277641 0 -0.34848589 -0.00583245 0.06368054 0.00092826 0.45671594 0.38008487 -1.77402556 N 0.99152803 0.55511475 3.04999781 0 -0.64647388 -0.03914536 -0.03836874 0.03533308 -0.52147281 0.75263739 1.07905161 C -2.76622558 0.75046009 -1.97937214 0 -0.67770845 0.00956887 0.00130154 -0.00944899 0.01965713 -0.05783864 0.05505912 C 2.25269103 0.13695946 -2.97035241 0 -0.64934325 -0.00630574 -0.01510947 -0.00718663 0.54802245 -0.04474476 0.51687330 C -3.39423823 -2.47320366 -6.42186689 0 -0.17485371 0.00117944 0.08863659 0.01371335 0.35629663 -0.33068776 0.37974960 C -2.37356758 -2.98157430 -2.73964429 0 -0.20937017 0.08536692 0.02464167 0.00983714 -0.40818977 0.57803547 -0.03644715 C 2.92351651 -0.34754756 -0.06818927 0 -0.02718030 -0.01587966 -0.00200413 -0.06304444 -0.22146674 0.11000821 0.22446850 C 0.99179739 -1.89020216 0.14492148 0 -0.00734510 0.05882214 -0.01549110 0.03141443 -0.16297887 0.27016041 0.02069870 C 2.37876821 0.51680905 1.06454289 0 -0.36836842 -0.02042466 -0.00865728 -0.01217611 0.45550695 -0.27231315 0.06491352 C 0.41945547 -1.05508733 1.29524493 0 -0.37498587 0.00548498 -0.01655752 0.02062606 0.22867055 -0.09920151 0.17571530 C 1.54724121 -0.33038756 2.03743315 0 0.22512121 0.03851863 0.02246250 -0.02559859 -0.15214306 0.33187887 -0.18760625 H 0.47785237 5.59957504 6.65776348 0 0.13718626 0.02516920 0.01434719 -0.00641842 0.03168599 -0.17246911 -0.12273980 H 2.25805187 4.11413097 7.55461502 0 0.14488225 0.00721585 0.02399173 0.01456847 -0.11508352 -0.07348933 -0.18289934 H -0.73736304 4.96229410 4.58993769 0 0.14086445 0.01783248 -0.00975786 -0.02071890 0.15166819 -0.15491191 0.03813088 H 2.81643081 2.00681734 6.40292645 0 0.15446924 -0.01853754 0.01092080 0.02281993 -0.24095254 0.06114013 -0.26673222 H -0.19187048 2.87948084 3.41708088 0 0.11405675 -0.00095167 -0.02335215 -0.01661945 0.10551074 0.04275891 0.13626227 H -3.78646159 -1.73477066 -4.45064497 0 0.38550341 0.01252782 0.00993066 -0.01045812 0.02477787 -0.22730647 -0.13065207 H -1.27685869 -1.27792013 -2.15025973 0 0.39839280 0.00395124 0.00028580 0.01792257 -0.09425899 -0.19761235 -0.23799278 H 0.17077854 1.09631598 2.80646038 0 0.34902716 0.00801056 -0.00367344 -0.01433601 0.32850769 -0.38587064 -0.10870994 H -1.98196685 1.09319806 -2.65144420 0 0.18401964 0.00575511 -0.01633154 0.01403531 0.08423591 0.07965578 0.10142058 H -2.40014148 0.74579972 -0.95533395 0 0.17008947 -0.00204072 0.02084290 0.00373007 0.12080560 0.14874208 0.01400770 H -3.63083816 1.40766311 -2.05866861 0 0.20445473 0.00961915 -0.00294362 -0.01969920 0.14294530 -0.14580214 0.01736428 H 2.16799545 1.14924204 -2.56751156 0 0.17811045 0.02117177 0.00749304 -0.00466282 0.16942854 -0.10481725 -0.01765988 H 1.82747173 0.12586249 -3.97833061 0 0.21291408 -0.00228922 -0.02053883 -0.00985781 -0.05331804 -0.22882251 0.48183864 H 3.30738807 -0.14044470 -3.03831744 0 0.17962828 -0.00946009 -0.00381312 0.02108566 -0.05610103 0.22380808 0.02708364 H -2.47747326 -2.14020514 -6.91129684 0 0.11292522 0.00794394 -0.00526387 0.02851498 -0.11218312 -0.07458080 -0.09085494 H -4.22464228 -1.83981812 -6.73694658 0 0.11709225 0.01773448 -0.00580981 -0.02385325 0.14496754 -0.06955055 0.21949811 H -3.59531975 -3.50439310 -6.71967363 0 0.12382695 -0.03024514 -0.00059317 -0.00326193 0.06280894 0.15171970 -0.02962112 H -3.28947854 -3.38130260 -2.30434012 0 0.14441133 -0.00619259 0.01131779 -0.02545495 -0.02298711 0.05817455 0.00896093 H -1.52904749 -3.54942393 -2.34896231 0 0.15781391 -0.01323470 0.00622862 0.02465292 -0.11150306 0.20182739 -0.21073885 H 3.61589265 -1.09581029 0.33386239 0 0.09760427 -0.02085403 0.01419180 0.01494909 -0.09502496 0.03156950 -0.02877640 H 3.49917150 0.28167009 -0.75165951 0 0.12536019 0.02273685 -0.01765017 0.01336208 -0.32916853 -0.32832146 -0.10623381 H 1.61908257 -2.69409418 0.54486716 0 0.09676770 -0.01961911 0.01229177 0.01839612 0.04072851 0.14432243 -0.05773739 H 0.16618536 -2.36953259 -0.39041626 0 0.13030788 -0.01163712 -0.01414754 -0.02754624 0.47594476 0.31587356 -0.21428096 H 1.76067531 1.31730330 0.64601076 0 0.12947163 0.01353246 -0.01034399 -0.01384280 -0.00751257 -0.12682270 0.05706261 H 3.21480274 0.98062599 1.59801579 0 0.15659985 0.00664922 0.01427909 0.01957265 -0.21081972 -0.07114618 0.01457966 H -0.29072914 -0.32568452 0.89310443 0 0.12992133 0.01467675 -0.01191382 -0.01148605 0.06006475 -0.05307082 -0.00580244 H -0.12224688 -1.70516300 1.98948300 0 0.15199630 -0.01624816 0.01640593 -0.00860758 0.07421823 0.12744994 -0.10865364 H 2.19162226 -1.08712566 2.50452566 0 0.11398413 -0.02081877 0.01502160 0.01838744 -0.19147345 0.41023076 0.08793495 63 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:6]1[C:10]2=[C:13]([N:5]=[C:9]([H:36])[N:26]1[H:47])[N:27]([c:25]1[c:21]([H:45])[c:15]([H:39])[c:14]([H:38])[c:16]([H:40])[c:22]1[H:46])[C:12]([H:37])=[C:11]2[c:24]1[c:19]([H:43])[c:17]([H:41])[c:23]([Br:4])[c:18]([H:42])[c:20]1[H:44].[O:2]=[C:7]([N:29]([C@@:35]([C:8](=[O:3])[N:28]([C:31]([H:53])([H:54])[H:55])[H:48])([C:34]([C:32]([H:56])([H:57])[H:58])([C:33]([H:59])([H:60])[H:61])[H:62])[H:63])[H:49])[C:30]([H:50])([H:51])[H:52]" energy=-111085.87449133796 dipole="0.16809481382369995 -0.11434931308031082 0.6265255212783813" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -5.33703804 0.20238072 1.17308438 0 -0.64296710 0.03203970 -0.03561034 -0.01016553 -0.08159283 0.68654549 -0.38621700 O 1.26431394 0.18620844 -4.76609039 0 -0.62884921 -0.03746296 -0.00678303 -0.02761612 -0.01786804 -0.32568270 -0.01504408 O 4.26086378 -2.06694388 -2.34903026 0 -0.62776297 -0.03053810 0.00016636 0.02007756 -0.29412809 0.32611147 0.27991909 Br -2.89570403 6.05574417 -1.59410477 0 -0.13321248 0.04732032 -0.03090988 -0.01587375 0.02899234 -0.30411687 0.20580783 N -3.17021298 -2.18677282 3.51799774 0 -0.59258097 0.04409258 -0.02802374 0.01222721 -0.24368191 -0.25096759 0.04907500 C -4.61562872 -0.43382284 1.92249548 0 0.79080361 -0.01119595 -0.00549991 -0.02680961 -0.30909565 1.89241505 -1.56035697 C 1.69101429 1.15128422 -4.15059853 0 0.79252815 -0.03099853 0.00498634 -0.00552617 -0.70982975 0.08147801 -0.88797945 C 3.59952474 -1.27841139 -3.01769805 0 0.66320914 -0.04019349 -0.01323734 0.01937043 0.78646451 -0.62421435 -0.01943866 C -4.43388605 -2.41104460 3.24724460 0 0.40034702 0.04666961 -0.02324909 0.01275374 1.69228351 1.14798319 -0.17723928 C -3.22423840 -0.12183980 2.22629309 0 -0.38846642 0.05693683 -0.04170310 -0.00166578 0.32834923 0.37175751 0.19436060 C -2.25149751 0.92740232 1.87258589 0 0.01529390 0.00455168 -0.01543563 -0.04511307 -0.41199693 -0.42834106 0.02559364 C -1.05836833 0.53767264 2.43648195 0 -0.14467178 -0.04237431 0.03805454 0.01292967 -0.92800975 0.05949111 -0.28783727 C -2.56212354 -1.04233229 3.00504494 0 0.47893965 -0.04889325 0.03460200 0.02775544 -0.52245128 -0.58151668 0.05141336 C 1.87968862 -2.65208364 5.15276909 0 -0.14447156 0.00540620 -0.00797570 -0.01212254 -0.23440492 0.12075499 -0.13993433 C 2.02178764 -2.32759070 3.80046773 0 -0.10815398 0.00176112 0.00357617 -0.01816656 -0.40608326 0.21020493 0.27227303 C 0.69620103 -2.33108687 5.82489204 0 -0.10905688 0.00301701 -0.01630160 -0.00285329 -0.04953729 0.05715961 -0.57142609 C -1.45457947 3.90230274 -0.34904504 0 -0.16758075 -0.00496880 0.00679492 -0.00894020 -0.05440840 -0.03569359 0.14107259 C -3.80589366 3.95624924 0.16100805 0 -0.15546891 -0.00943568 -0.00225600 0.00643849 0.17371520 -0.02997592 -0.01153038 C -1.31563711 2.75759387 0.44177049 0 -0.18422671 0.00514313 -0.00097309 -0.01265520 -0.45392311 0.31339860 -0.15357828 C -3.66300368 2.80861592 0.95015907 0 -0.14755449 -0.00472295 -0.01596858 0.00750221 0.21343370 0.32602435 -0.21711083 C 0.98721957 -1.66774392 3.12770247 0 -0.24151352 -0.01094087 0.00719862 0.00877259 -0.05675289 -0.06301568 0.21118860 C -0.34513056 -1.68997407 5.14347506 0 -0.22020291 -0.01546525 0.00241765 0.00640714 0.15539856 -0.02012700 -0.02672206 C -2.70422435 4.50023413 -0.50185883 0 0.07966710 0.01647118 -0.01394979 -0.00219198 -0.03636121 -0.56254911 0.40089399 C -2.42069554 2.16775584 1.08114660 0 0.07987546 -0.01349393 -0.00012618 -0.00265568 -0.12817132 0.29311594 -0.17476436 C -0.20587827 -1.34081054 3.79261708 0 0.24065977 0.01844495 -0.02407377 -0.03703558 1.32720554 -0.91083699 0.91834319 N -5.18518591 -1.54327261 2.47463512 0 -0.61785549 0.00343125 0.00960915 0.02196610 1.17788661 -2.09762335 1.65316367 N -1.22843921 -0.65715861 3.12311745 0 -0.16245797 0.00369205 0.00399639 0.02369102 -1.07112694 -0.01881539 -0.22554395 N 3.50689244 -1.39012074 -4.34637403 0 -0.56818485 -0.06923547 -0.02981883 0.04208368 -0.40124270 0.41228187 -0.68933874 N 2.46808600 1.07480586 -3.06662583 0 -0.60629535 -0.07843232 0.03919882 0.00150261 0.80387425 -0.33107123 0.89956838 C 1.35480857 2.54564524 -4.62361622 0 -0.68522877 0.00654822 -0.01660829 -0.01304272 -0.00792805 0.03045053 0.02804635 C 4.15458870 -2.42239475 -5.15567541 0 -0.16892898 0.06415213 0.05357411 -0.03625292 -0.02694515 0.09402765 0.45701805 C 1.26349783 0.43713737 -0.43142819 0 -0.51476222 -0.03028226 -0.03433652 0.00560849 0.32949159 -0.22666067 -0.30588928 C 0.63107765 -1.34008956 -2.05685210 0 -0.45565408 0.02376705 0.01357696 0.02572715 0.37570101 0.02738149 -0.12809622 C 1.80673683 -0.66248584 -1.34499419 0 -0.01689604 0.01998596 -0.01566142 -0.02829487 -0.65193194 -0.01765743 0.16937917 C 2.90458512 -0.11569811 -2.28519893 0 -0.03450428 0.05807883 -0.03696696 -0.06031844 -0.38232407 0.04026813 0.04203783 H -4.89854097 -3.31226921 3.63752484 0 0.10468684 -0.03734453 0.01845396 -0.01104692 -0.02439389 0.25611058 -0.13056932 H -0.12376669 1.08399045 2.38849783 0 0.17458877 0.01929796 -0.00223684 0.02562850 -0.14332692 -0.47308624 0.31124663 H 2.68410778 -3.15874052 5.67874956 0 0.14148879 -0.01373530 0.01392943 0.02141471 -0.16345762 0.11076445 -0.11144242 H 2.93631864 -2.58429837 3.27336478 0 0.14410399 -0.00765845 -0.01435256 0.02510676 -0.21947162 0.07769482 0.06786937 H 0.57956439 -2.58710194 6.87387228 0 0.14039826 -0.00726607 0.02848285 -0.00320826 -0.00940846 0.07121117 -0.21899478 H -0.59256899 4.33621264 -0.84545320 0 0.15028997 0.01372538 -0.01319541 0.02076684 -0.11279641 -0.11720738 0.11761121 H -4.77981901 4.42494822 0.05978290 0 0.16065975 0.01264942 -0.00393299 -0.02569347 0.19073960 -0.10329073 0.05440275 H -0.33031309 2.32869434 0.55104351 0 0.15304331 -0.01256826 0.00194181 0.02609607 -0.10505309 -0.03630664 -0.07446956 H -4.53625202 2.43215203 1.46818662 0 0.17491327 -0.01358833 0.01181544 -0.02464073 0.17816208 -0.10929219 -0.18699281 H 1.10813022 -1.42117822 2.07804513 0 0.16286615 0.00449605 -0.02754967 0.00513015 -0.09787214 -0.00346024 0.13821010 H -1.26969111 -1.45356321 5.66258717 0 0.16528508 0.00418474 0.01318784 -0.02456328 0.18911552 -0.01995206 -0.14848174 H -6.12321568 -1.77689731 2.17913985 0 0.40459937 -0.00301067 -0.00580028 -0.01584180 0.18373704 0.22525340 0.04297824 H 2.85306072 -0.76762396 -4.80731964 0 0.39053288 0.01013177 -0.00865256 -0.01350015 0.02328404 -0.32531622 0.05934594 H 2.75732279 1.96330726 -2.69116664 0 0.36407742 0.01613401 0.00727115 0.00489225 0.01812654 -0.20599367 0.03570309 H 2.27139997 3.09035373 -4.84232187 0 0.18251415 0.00945660 -0.00778317 0.01854358 -0.05685297 0.15439525 0.05449781 H 0.74979341 2.47543669 -5.52716351 0 0.21308096 -0.00480699 -0.01769528 -0.01240094 0.13739909 -0.02870402 0.20219986 H 0.78772628 3.06103921 -3.85077763 0 0.18635315 0.00876331 0.01425260 -0.01500700 0.05467349 0.16934964 -0.02937886 H 3.46618390 -2.77298331 -5.92575407 0 0.11316587 -0.00768406 -0.01895842 -0.02273073 0.04360243 0.12100324 0.10461702 H 5.04720068 -2.01338172 -5.63032579 0 0.10415877 0.01673699 -0.00818863 0.02346934 -0.01463628 -0.11340810 -0.01923815 H 4.44403458 -3.27064419 -4.53136730 0 0.13841243 -0.02042956 0.02284504 0.00659335 -0.08441567 0.27661833 -0.02828233 H 0.52997673 0.00300030 0.24467441 0 0.16274200 -0.01446121 0.01004550 -0.01745199 -0.02854398 0.14545356 -0.00232826 H 2.07529306 0.87488085 0.14910869 0 0.13113259 0.00384509 0.00986084 0.02115988 -0.08152102 0.15962344 0.10307463 H 0.77729595 1.20585024 -1.03019738 0 0.15409067 0.01122789 -0.01832774 -0.01101427 -0.02237150 0.03653218 0.13000298 H 0.99745816 -2.10522342 -2.74142981 0 0.15053475 -0.01546194 -0.01501384 0.01301867 -0.16167720 0.05327062 -0.03961239 H -0.01822877 -1.81723475 -1.32331765 0 0.13702485 -0.00913370 0.01841573 -0.01190752 0.01805932 0.04102412 -0.01482780 H 0.04698449 -0.61148137 -2.61731386 0 0.15755196 0.01895281 -0.01309761 -0.00847985 0.01109163 -0.12297934 -0.03438042 H 2.26370573 -1.41094065 -0.69711256 0 0.12744032 -0.02025698 0.01646293 0.00792580 0.32168481 0.02245792 -0.23620506 H 3.68331861 0.25434068 -1.61935544 0 0.13677682 0.00669128 0.02086784 0.01901262 0.04580252 0.07171069 -0.16714066 64 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[C:5](=[C:6]([C:12]([H:35])([H:36])[H:37])[C:23]1([H:62])[C:17]([H:50])([H:51])[C:7]2=[N+:10]([H:31])[C:18]([H:52])([H:53])[C:19]([H:54])([H:55])[C:21]([H:58])([H:59])[C:24]2([C:14]([H:41])([H:42])[H:43])[C:22]([H:60])([H:61])[C:20]1([H:56])[H:57])([H:27])[H:28].[O:1]=[C:3]([N:9]([C@@:26]([C:4](=[O:2])[N:8]([C:13]([H:38])([H:39])[H:40])[H:29])([C:25]([C:15]([H:44])([H:45])[H:46])([C:16]([H:47])([H:48])[H:49])[H:63])[H:64])[H:30])[C:11]([H:32])([H:33])[H:34]" energy=-30978.125910712366 dipole="1.835793137550354 0.04539310559630394 0.6843360662460327" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -5.53976297 -0.60649306 1.49106765 0 -0.62999552 -0.03306948 -0.02454654 -0.02400653 0.02607283 -0.20576526 -0.45247179 O -1.73415399 -0.04048784 -0.80087817 0 -0.65468675 0.00081125 -0.02957058 0.00508424 0.68171358 -0.21503936 0.09579344 C -4.87452269 -0.15271953 2.40780067 0 0.81312335 -0.02058640 -0.02452595 0.00561908 -1.20959580 -0.09812685 0.17109109 C -2.72471738 -0.04375364 -0.07361421 0 0.67813540 0.00213658 -0.04907653 0.00590622 -0.33363822 0.55907232 -0.30394948 C 3.04216504 4.00910378 -1.19169331 0 -0.45419821 0.02907024 -0.01858440 0.00060763 -0.95950711 -1.61139739 1.44494259 C 2.52546740 3.13024759 -0.25799444 0 0.09432041 -0.01974759 0.03317715 -0.01083976 1.26398456 2.13659477 -1.99455035 C 2.42699480 -0.05819270 -0.14376619 0 0.55551475 -0.00008015 0.00171569 0.01476978 -0.10256613 -0.38213259 0.68483031 N -3.89752817 0.43472254 -0.49624100 0 -0.55788499 0.01924819 -0.08393348 -0.00234933 -0.55016500 0.16947442 0.58651513 N -3.54113150 -0.06466050 2.39305902 0 -0.64800167 -0.04063018 -0.06239761 0.03451552 1.13238084 0.34880123 -0.27394634 N 3.18887138 -0.59926677 0.77963638 0 -0.41236460 -0.05291619 -0.01675577 0.04494309 -0.29528522 0.42266124 -1.28240943 C -5.56399059 0.36934373 3.64536452 0 -0.68331110 0.00088058 0.00802947 -0.02308228 0.01471470 -0.02676298 0.01993121 C 3.08652639 3.21505117 1.14467633 0 -0.44972458 0.00825680 -0.03543948 -0.00815559 -0.24461348 -0.12102176 -0.12537733 C -4.15144873 0.98557502 -1.82539690 1 -0.17137070 -0.03497101 0.07662819 0.01645440 0.37557334 -0.25554153 0.08447246 C 1.37055850 -1.39323080 -1.99518239 0 -0.46960708 0.01979268 0.00126424 0.03087299 -0.42534441 0.02900131 0.45204782 C -3.32240152 -2.88685513 0.50283927 0 -0.48096368 0.01653972 0.01647728 0.02606959 -0.31005877 0.25190410 0.33293805 C -0.96607435 -2.51405072 1.17929220 0 -0.49682286 0.00432600 0.00326684 -0.03891607 -0.20229898 0.12904593 0.11283115 C 1.36531663 0.91804898 0.29012102 0 -0.45993116 0.04223261 -0.03026617 0.00879144 0.31175241 -0.05229412 0.07902411 C 4.31853008 -1.51111209 0.50124043 0 -0.02800940 0.03164745 -0.02390509 -0.06170786 0.53334725 -0.71618736 -0.09056292 C 4.20562792 -2.19069362 -0.86401182 0 -0.28024781 0.03074099 -0.00607787 -0.01530698 -0.19161312 0.24594726 -0.12390670 C 1.26435745 1.76451135 -2.06399465 0 -0.26679608 -0.01458347 0.02142484 0.03390344 0.05727622 -0.07341537 0.01852609 C 3.87154841 -1.14236426 -1.92959893 0 -0.24291839 -0.01288488 0.02572444 -0.01761707 0.06647522 -0.14714584 0.31021425 C 2.43440938 0.84971410 -2.47805619 0 -0.23934571 -0.00429604 0.02653030 -0.02906672 -0.36182341 0.64319754 0.25066814 C 1.35671175 2.19298267 -0.58014989 0 -0.02944179 -0.02479218 -0.00237034 0.02141975 0.20675072 0.13772440 -0.34928510 C 2.52897596 -0.43565288 -1.61894655 0 -0.01917307 -0.01020753 -0.01938020 -0.01063664 0.60660553 -0.15187892 -0.47993535 C -2.41721368 -2.09597874 1.45555627 0 0.00276112 -0.00630756 -0.02646989 0.00104495 0.32025352 -0.65844560 -0.64759421 C -2.57634783 -0.55618995 1.37542844 0 -0.01812593 -0.00690915 0.04928966 -0.05824800 -0.51045936 -0.24305438 0.49244583 H 3.84329057 4.69869423 -0.93952423 0 0.18545631 0.01636039 0.00564304 0.01839959 -0.21719410 -0.18139474 0.14515109 H 2.68666339 4.08403444 -2.21315265 0 0.17904381 0.00309153 -0.02326247 -0.00827876 -0.01327838 -0.20597002 0.15920706 H -4.69217920 0.31026301 0.12247177 0 0.39947280 -0.00307600 0.01011195 -0.01567909 0.10162161 -0.18607660 -0.20037682 H -3.13819671 0.35299030 3.21594143 0 0.36980453 0.00724565 0.01519862 0.00628131 0.09214205 -0.07058054 -0.18863100 H 3.05587435 -0.30492082 1.74645865 0 0.38368431 0.00359529 0.01985485 -0.00090305 0.00647589 -0.04171941 -0.40088087 H -5.30464172 1.41511059 3.79654622 0 0.18567504 0.02247435 0.00144507 0.00176690 0.00926937 0.00468040 0.17678384 H -6.64219093 0.28086177 3.51255012 0 0.21963361 -0.00319173 -0.00504320 -0.02177690 0.25716797 -0.00013953 -0.01865309 H -5.26045418 -0.22090171 4.50795984 0 0.18890998 -0.01444817 0.01723652 0.00289691 0.00350780 0.13155077 0.11209216 H 3.64065695 2.30595803 1.39177525 0 0.12046375 -0.01859344 -0.00102708 0.01523463 -0.05554930 0.03768894 0.17833257 H 3.77103615 4.06300545 1.25120866 0 0.17834903 0.02081840 -0.00143734 0.01383650 -0.21218850 -0.27445924 -0.12154348 H 2.27736735 3.34758067 1.86953366 0 0.14713320 0.00818937 0.01197792 -0.02096932 0.14900438 -0.10038513 0.02925190 H -4.26837969 0.17265391 -2.54368925 0 0.12030726 -0.02670393 -0.01456898 -0.00229094 0.02274802 0.14916441 -0.05971797 H -5.06484509 1.58194709 -1.81079662 0 0.13053891 0.01628069 0.00240169 -0.02646482 0.16566816 -0.16425695 0.14235960 H -3.31836057 1.61736488 -2.13763118 0 0.12310119 0.01571632 -0.00446009 0.02542944 -0.09990843 -0.13673763 0.05627716 H 1.44372046 -1.69324064 -3.04583812 0 0.17425203 -0.00629823 -0.02386464 0.00059543 0.21655880 0.21205541 0.25770542 H 1.38496721 -2.29841614 -1.38215995 0 0.14644919 -0.02072972 0.01361626 0.00087552 0.01381297 0.13529103 -0.11841087 H 0.39526311 -0.92406106 -1.85528576 0 0.18942614 0.01362390 0.00261919 -0.02438897 0.09507494 -0.06418405 0.04140438 H -4.36705112 -2.64257097 0.68362951 0 0.17119783 0.00898841 0.00756591 -0.02421577 0.00975040 -0.00776607 -0.15120135 H -3.19483137 -3.95514607 0.67734623 0 0.14869422 -0.02235550 0.00651964 0.00384711 0.05558179 0.06512941 -0.06303553 H -3.07898164 -2.67056179 -0.53762305 0 0.15206315 0.00712655 -0.02124913 0.00732606 -0.00700587 -0.00926355 0.03333325 H -0.30094621 -2.02656698 1.89090896 0 0.11185141 0.00956175 0.01872082 0.00805956 0.20599549 0.00087110 -0.02512401 H -0.68247050 -2.24365830 0.16304722 0 0.15932801 0.00747596 -0.02431987 -0.00144333 0.03772420 0.01317982 0.05719419 H -0.86992997 -3.59387922 1.29893351 0 0.15910892 -0.02342200 0.00342049 -0.00424438 0.05017261 0.10104095 -0.02512092 H 0.40110588 0.42225313 0.19007863 0 0.22168493 -0.00717888 -0.00650073 -0.02467825 -0.15978295 -0.15452552 -0.29213631 H 1.46659482 1.17142665 1.34767687 0 0.15719995 0.01518231 0.02025614 -0.00034722 0.16825080 -0.13321410 -0.08946495 H 5.25468302 -0.94172245 0.53807902 0 0.13126548 0.01517907 -0.00579385 0.02903174 -0.32901540 0.07946188 0.12421498 H 4.37510157 -2.28126192 1.27920914 0 0.13402632 -0.02947937 0.01778411 0.00164299 -0.21252801 0.41554245 -0.01387712 H 3.44016504 -2.97241044 -0.83525527 0 0.14282618 -0.01686818 -0.00173290 -0.02001109 0.13347076 0.15374577 0.01741214 H 5.15540695 -2.67891550 -1.10928452 0 0.16328247 -0.00929071 -0.00981180 0.02432912 -0.21939430 0.13272986 0.23820752 H 1.22688878 2.63854766 -2.71901441 0 0.14324088 0.02193979 -0.01493404 0.00157789 0.10211376 -0.14427672 0.18476230 H 0.31365308 1.24560010 -2.22222209 0 0.15223278 -0.01585303 -0.00187959 -0.02283919 0.12563692 0.07259420 0.16412278 H 4.68529987 -0.40848055 -1.96606624 0 0.13068445 0.01649665 0.00126629 0.01977886 -0.18341514 -0.05939594 0.00551796 H 3.82807708 -1.61980033 -2.91563320 0 0.15550643 -0.01507242 -0.02187925 -0.00273653 -0.13507935 0.25267345 0.24096406 H 2.31973577 0.57930487 -3.53370953 0 0.15128173 -0.00554400 -0.02488477 -0.00795781 0.07922374 -0.16066554 0.30248150 H 3.36617947 1.41912735 -2.39402652 0 0.13386488 0.01821812 0.00458064 0.01965016 -0.12853330 -0.17344455 0.02359475 H 0.44278452 2.74877906 -0.34009975 0 0.14452410 0.01610896 0.00292140 -0.02331998 0.09462015 -0.23508374 0.08937792 H -2.64539790 -2.41244125 2.47443175 0 0.12079342 -0.01251438 0.02269319 -0.00604753 -0.09406019 0.29180089 0.00661319 H -1.62242448 -0.14414458 1.69666803 0 0.12235726 0.00618628 0.00855037 0.02555977 -0.03240332 0.13664559 -0.02898999 57 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:5]([N:15]1[C:21]([H:48])([H:49])[C:23]([H:52])([H:53])[C:25]([H:55])([H:56])[C@@:26]1([C:6](=[O:2])[N:13]([C:19]([H:43])([H:44])[H:45])[H:31])[H:57])[C:16]([H:34])([H:35])[H:36].[O:3]([c:10]1[c:7]([H:28])[c:8]([H:29])[c:11]([C:17]([H:37])([H:38])[H:39])[c:9]([H:30])[c:12]1[C:18]([H:40])([H:41])[H:42])[C:20]([C:24]([O:4][H:27])([C:22]([N:14]([H:32])[H:33])([H:50])[H:51])[H:54])([H:46])[H:47]" energy=-32890.36752468996 dipole="0.12792398035526276 0.9668232798576355 -0.18685071170330048" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -3.69109845 -4.47566509 -0.29183066 0 -0.65530026 -0.02249977 -0.01810219 -0.02058368 0.18046851 -0.34954289 -0.23698696 O 0.61367249 -5.41738844 0.74918425 0 -0.61346412 -0.00967462 0.01539144 0.02451632 -0.23911412 0.12712604 -0.30041686 O 1.92416239 3.26771307 -0.93508595 0 -0.32118139 -0.01574807 0.03846203 0.00503933 0.05565458 0.08905209 0.12893637 O 5.52264595 3.22268081 -0.33889437 0 -0.62482136 0.00619645 0.01802513 -0.07301418 -0.13945629 0.01730835 0.00090316 C -3.21752501 -3.44043827 0.16619915 0 0.73695344 -0.02147871 -0.01428667 -0.00258521 -0.59985381 -0.13087693 0.00129547 C -0.53167444 -5.24250937 0.33837551 0 0.68090987 -0.02974426 0.02907258 0.02161039 1.12992108 -0.06028174 0.70835400 C 0.58042669 1.99626911 0.68876207 0 -0.32380462 -0.00327704 0.01239304 -0.01729842 0.09402244 0.21953405 -0.28902307 C -0.67719853 1.53963292 1.09477067 0 -0.16471142 0.01094445 0.00039441 0.01525926 -0.05513508 0.41296908 -0.64344978 C -1.68468690 2.65006709 -0.79253292 0 -0.22276530 0.00616192 0.00025754 -0.00397240 0.98717630 -0.14190751 0.39909223 C 0.72175437 2.78830361 -0.46698058 0 0.29081932 0.02464198 -0.01965053 0.06772549 -0.22432901 -0.43909392 0.68269652 C -1.81864429 1.86130691 0.35360345 0 0.10202228 0.00148518 0.00816103 -0.02344123 0.24658659 -0.09766105 0.18152182 C -0.42921567 3.11652565 -1.20660293 0 0.01934016 0.02061520 -0.03050395 -0.00909110 -0.41083667 0.09825604 -0.20684294 N -1.52659392 -6.08275127 0.64760035 0 -0.58796537 -0.06492653 0.05301044 0.02676242 -1.19431627 -0.14236003 -0.23774792 N 4.56863737 5.72094822 0.53599161 0 -0.89483225 -0.02773211 -0.07107288 -0.03260118 -0.23173071 -0.22203736 0.02248297 N -1.90069997 -3.16563201 0.11962119 0 -0.31882679 0.00718892 -0.00605945 0.06189369 0.55048722 0.08168836 0.16979086 C -4.15541840 -2.43535042 0.81109244 0 -0.64498919 -0.00460252 -0.00068403 -0.00979755 0.37167346 -0.06889333 -0.12521628 C -3.18135142 1.39148545 0.78201854 0 -0.48419535 0.01795094 -0.00613062 0.03151666 -0.01483614 -0.05511747 0.06375024 C -0.32335827 3.98283458 -2.43805575 0 -0.44678277 -0.02463927 0.03458750 -0.00819633 0.09773720 -0.07114873 0.04619163 C -1.37658489 -7.29184294 1.45441186 0 -0.17132315 0.07441420 -0.04978405 -0.00507517 0.43558091 0.40839851 -0.16229385 C 3.10724854 3.08697295 -0.14329009 0 0.00674027 0.02433322 -0.04937826 -0.04821603 0.03989465 -0.47916377 0.22912458 C -1.26638174 -1.97424459 0.67070639 0 -0.03262557 -0.06114031 -0.02831137 0.00236896 -0.00317159 0.70276558 0.27586079 C 4.23663473 5.25078917 -0.82090932 0 -0.02273330 0.02111865 0.08701192 0.00750383 0.52843386 0.18376575 0.32579446 C 0.23690796 -2.14524937 0.44787195 0 -0.27505261 -0.02368842 -0.02326413 -0.01810133 -0.11459307 -0.13651508 -0.16003647 C 4.28780127 3.71385241 -0.88922942 0 0.13377181 -0.02507568 0.05761840 0.05251106 0.01682381 0.58444721 -0.38259348 C 0.29086867 -3.06369829 -0.77153182 0 -0.24549431 0.00697064 0.03170609 -0.02213768 -0.04606293 -0.15704878 0.46439332 C -0.89094353 -4.01211739 -0.52323180 0 -0.06425379 0.06150186 0.02387003 -0.01914130 -0.13222066 -0.57147336 -0.71017480 H 6.27786112 3.50723195 -0.88105595 0 0.42992818 0.00228839 -0.00519424 0.01111384 -0.74663603 -0.09319411 0.22442614 H 1.44034719 1.72666705 1.29057980 0 0.16216166 -0.00775901 0.01750654 0.01817506 -0.04953388 0.10335991 -0.15410621 H -0.75950408 0.93602830 1.99370861 0 0.13900243 -0.01494648 0.02261501 -0.00037145 -0.00227790 0.08553994 -0.15870009 H -2.56964755 2.90984344 -1.36479032 0 0.14620194 0.00569719 -0.01185392 -0.02174428 0.16100143 0.00127397 0.00870471 H -2.45031714 -5.84960556 0.29583627 0 0.39054939 0.00415679 -0.00502996 -0.01799674 0.19693027 -0.00323723 -0.01368335 H 5.32229662 5.15729332 0.93516648 0 0.36596468 -0.01304912 0.00724060 0.00535855 -0.27107495 0.51050436 -0.31829938 H 4.79892397 6.71384144 0.54701322 0 0.35887352 0.01515413 0.00006184 -0.00315598 0.01800261 -0.60684943 0.02977503 H -5.17210722 -2.82469583 0.77712226 0 0.20200700 -0.01089681 -0.00249161 -0.01958891 0.26345277 -0.03765122 -0.05186895 H -4.11072445 -1.49961627 0.25873831 0 0.18136448 0.01799307 -0.01364999 0.00053426 0.01271864 0.15171222 0.19409733 H -3.86403322 -2.27528739 1.84712636 0 0.17550817 -0.00037414 0.02160574 0.00538046 -0.02113160 0.21667005 -0.00874101 H -3.10706282 0.64450431 1.57806957 0 0.14627038 -0.01520970 0.01725945 0.00562872 -0.06847096 0.15370454 -0.14746135 H -3.71022964 0.94437480 -0.06511582 0 0.14281730 -0.00760928 -0.02190754 -0.00706416 -0.02999180 0.08952969 0.18853737 H -3.76827955 2.23721385 1.15310884 0 0.15651886 0.02212240 0.00735919 -0.00733863 -0.03298078 -0.20741683 -0.05088161 H 0.34675241 3.51990700 -3.16887784 0 0.14918655 -0.01509137 -0.01253141 0.01555785 -0.04337727 0.21269284 0.09683684 H -1.30045760 4.12394524 -2.90896773 0 0.14214773 0.00092435 -0.00761772 -0.02250974 0.17962919 -0.06489771 0.15667255 H 0.07537507 4.96595144 -2.17016292 0 0.14884904 0.02015894 0.01191114 0.00861453 0.03008635 -0.15844056 -0.16188921 H -2.35446334 -7.73196459 1.65518832 0 0.11881143 -0.01003668 0.00404605 -0.02843547 0.12553965 0.21149419 -0.13590343 H -0.88969636 -7.04775620 2.40057778 0 0.11959087 0.01352044 0.02246228 0.01516742 -0.02630965 -0.10273015 -0.10770730 H -0.75788707 -8.01490879 0.92004383 0 0.11578087 -0.01324164 -0.01968780 0.01867198 -0.03504573 -0.01380469 0.15953708 H 3.30406642 2.01890635 -0.00541544 0 0.09332074 -0.03044735 -0.00209127 0.00788228 -0.00862860 0.10736270 -0.03232769 H 2.99345779 3.55077362 0.84203678 0 0.11591439 0.02101173 0.02482961 -0.00140421 -0.06076640 -0.01423041 -0.17092167 H -1.47604430 -1.86853969 1.73597395 0 0.08919008 -0.00399458 0.03064344 -0.00014392 -0.19728771 0.13046210 -0.12720945 H -1.61588311 -1.09571147 0.12703682 0 0.11512262 0.02420022 -0.02038670 -0.00642123 -0.08102019 0.08619922 0.21457118 H 4.95736170 5.65856791 -1.53784466 0 0.05133605 0.01391843 -0.01185767 0.02315787 -0.07715002 -0.14372469 -0.25456122 H 3.24159670 5.60735703 -1.11241519 0 0.11761109 0.00842761 0.00094606 -0.02868249 0.18477784 -0.18957865 0.08980714 H 0.68711460 -2.64162278 1.30907238 0 0.14197151 -0.01854225 0.01795769 0.00823837 0.04199169 0.09621426 -0.15486318 H 0.72682637 -1.19026005 0.25501576 0 0.14142327 0.02372076 -0.01023707 0.00992978 -0.07520415 -0.09915321 0.22625242 H 4.22854900 3.40544200 -1.93831575 0 0.08382731 -0.01116071 -0.02925765 -0.00279230 -0.16720106 0.07289513 0.10357420 H 1.24801743 -3.57969570 -0.85438490 0 0.15377755 -0.01427820 0.00498557 0.02425730 -0.30049825 -0.04858365 -0.03340949 H 0.10458991 -2.47901416 -1.67408502 0 0.12297314 0.01739018 -0.01760362 -0.00790881 -0.02001716 -0.15078872 0.01170272 H -1.26618242 -4.37166548 -1.48201704 0 0.12658057 -0.00567942 -0.02750540 -0.00852250 -0.22835205 -0.10001678 0.13292669 50 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:5]([N:16]([C:21]([C:6](=[O:2])[N:14]([C:18]([H:34])([H:35])[H:36])[H:29])([H:43])[H:44])[H:30])[C:17]([H:31])([H:32])[H:33].[O:3]=[C:7]([N:15]([C:19]([H:37])([H:38])[H:39])[C:20]([H:40])([H:41])[H:42])[C:23]([C:22]([c:13]1[c:10]([H:27])[c:8]([H:25])[c:12]([F:4])[c:9]([H:26])[c:11]1[H:28])([H:45])[H:46])([N+:24]([H:48])([H:49])[H:50])[H:47]" energy=-31850.57507803529 dipole="-0.7600598931312561 -2.395890474319458 0.08026591688394547" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 1.78135681 3.58822346 -3.75177932 0 -0.61254150 0.03935194 0.00889803 -0.01928044 -0.16627604 -0.40653071 0.25577572 O 0.54411364 0.83924639 -0.27711141 0 -0.66499811 -0.00472242 0.03040269 -0.02098683 -0.93399990 -0.29914472 -0.00741482 O -3.55169892 -0.74655735 2.15739822 0 -0.56678593 0.03940534 0.02462528 -0.01768604 0.33351177 -0.19372715 0.06729197 F 1.21003711 -0.88421595 6.13428545 0 -0.18222773 -0.00120926 -0.00789109 -0.00253903 -0.26284465 -0.17751084 -0.81592733 C 2.31282115 2.55151272 -4.12088633 0 0.79148775 0.00662643 0.01635321 -0.02487961 0.23401336 2.03743434 -0.52678978 C 1.37642729 1.21788466 -1.09284723 0 0.69763964 0.00766225 0.03065887 0.00589268 0.11417694 -0.33591902 0.10471804 C -2.96009684 -0.88125992 1.09023035 0 0.56468469 0.03223794 0.01981694 -0.00623752 -1.72881067 1.14891529 -0.17628002 C 0.26455021 -0.15729640 4.06856823 0 -0.26239309 0.00715438 -0.01911493 -0.00684275 0.01335957 0.06733374 0.03853983 C 0.82231396 -2.47867608 4.40639591 0 -0.25755507 -0.01297042 -0.02828328 0.00853423 0.15571278 0.04958340 0.40130016 C -0.19893970 -0.45301485 2.78194880 0 -0.11690138 -0.00252994 0.00795768 0.01482061 0.12713848 -0.30150038 0.53098577 C 0.36234984 -2.78350425 3.11998844 0 -0.21534015 0.01499224 0.00537841 0.05115712 -0.14628163 0.67142600 0.35242236 C 0.76985890 -1.16843355 4.88789606 0 0.38034308 0.01873426 0.07381503 0.02912400 -0.25388333 -0.30870479 -0.73923922 C -0.17285043 -1.77376306 2.30263495 0 0.02798086 0.00612605 -0.02730955 0.01667845 0.22495368 0.16361374 0.12787196 N 2.57072115 1.60105693 -0.61915034 0 -0.54785156 0.03166888 -0.04572455 0.04817606 0.80338514 0.27914509 -0.31800500 N -3.10127187 0.08478734 0.09342785 0 -0.23042834 0.04878905 -0.03327205 -0.00888416 1.12414718 -1.98743999 0.55480039 N 2.00825095 1.35845065 -3.61003518 0 -0.58934617 -0.00045833 0.06018110 -0.05271088 -0.58653796 -1.52912784 0.92004961 C 3.38719058 2.58033967 -5.18118286 0 -0.68024337 0.01562205 -0.01521801 0.00885731 -0.09020627 -0.01842980 0.01907689 C 3.74743986 2.13765717 -1.30100489 0 -0.17704660 -0.03248595 0.03148951 -0.06981783 -0.14011984 0.15616171 -0.27654228 C -2.53742456 -0.04410232 -1.25236928 0 -0.28240007 0.00618502 0.06463165 -0.02795134 0.00177105 0.22391483 -0.13373403 C -3.83575654 1.32011926 0.38653502 0 -0.23619543 -0.06067499 -0.01608426 0.03610945 -0.14882906 0.02809573 0.45127770 C 0.97920418 1.15241516 -2.58477139 0 -0.19379447 0.01782066 -0.06314652 0.07028276 0.75351959 0.42685980 -0.33117223 C -0.70006222 -2.09687614 0.92035639 0 -0.34573507 0.00787179 0.03460129 -0.00437035 0.36114532 -0.03724065 -0.01458876 C -2.23638678 -2.24366951 0.89663428 0 -0.02976045 -0.04305063 0.06394117 0.00575918 0.93722767 1.14488852 -1.70154917 N -2.60862184 -3.21620369 1.96835673 0 -0.62953991 0.04627848 -0.05253564 0.02502884 -0.89313716 0.51172805 -0.27789649 H 0.23916952 0.86333805 4.43985224 0 0.18919165 0.02682833 0.00872254 -0.00131953 0.00502793 -0.21174540 -0.07084350 H 1.23909140 -3.25243974 5.04520798 0 0.18598364 -0.02018579 0.01611923 0.01173945 -0.08611789 0.13819999 -0.14635469 H -0.57393956 0.35739172 2.15927410 0 0.17908567 0.02405208 -0.01821045 -0.00845072 0.14397709 -0.28491867 0.09719823 H 0.44367817 -3.80803728 2.76481223 0 0.14834613 -0.02654789 -0.00635836 0.01025998 0.01139863 0.17529936 0.00095008 H 2.62964463 1.55663002 0.38671699 0 0.37070993 -0.00003290 0.01813194 0.00213435 -0.21827053 -0.04776225 -0.13817465 H 2.50010538 0.55583203 -3.96583486 0 0.36175349 -0.01469873 -0.00714866 0.00903408 -0.11864993 0.06155611 0.09818956 H 3.05284262 2.01447058 -6.04841709 0 0.18953311 -0.00816150 -0.01930359 -0.00852879 0.17343250 -0.06689912 -0.06100330 H 4.30505085 2.15052319 -4.78507757 0 0.17900996 -0.00497286 0.00798285 0.02006586 0.07229492 -0.09150339 -0.13422102 H 3.56825709 3.61512566 -5.47173452 0 0.22036737 0.02217592 -0.00430508 0.00131005 -0.08015165 -0.22848788 0.09327393 H 4.53168917 2.34239006 -0.57008988 0 0.12986384 0.00629632 0.02147846 0.02178383 -0.27103060 -0.12170835 -0.02758233 H 4.13520670 1.42144489 -2.02587485 0 0.10810216 -0.02236777 -0.01869181 0.00665900 0.02372868 0.17133051 0.09611141 H 3.49663615 3.07750058 -1.79664803 0 0.14359787 0.02631240 -0.01301904 -0.01355210 0.14436063 -0.15464918 -0.02410736 H -2.00115132 -0.98365909 -1.40320492 0 0.13029805 -0.02390398 -0.00383280 0.01518980 -0.11275331 0.20604096 0.21648258 H -1.83867598 0.77660471 -1.44327605 0 0.15575711 0.02374511 0.00028301 0.01897908 -0.08060313 -0.26124173 0.11253543 H -3.33740640 0.00381297 -1.99866736 0 0.13844447 0.00295171 -0.01695465 -0.02333221 0.07063049 -0.03242183 0.18590508 H -3.83568430 1.99307978 -0.47814539 0 0.15145630 0.01899943 -0.02346230 -0.00002996 0.20439816 -0.46976948 0.12064929 H -3.37066722 1.85003543 1.22549093 0 0.14292969 0.01198675 0.02379707 0.01404465 -0.16870072 -0.18485604 -0.16816647 H -4.87760878 1.09820116 0.64277774 0 0.14161299 -0.00888967 0.00804794 -0.02769391 0.28798988 0.01512624 0.02025124 H 0.52658623 0.17692225 -2.75614429 0 0.13999708 -0.02631219 -0.00792044 -0.01024352 0.08348907 0.03992827 0.21071719 H 0.19760461 1.89859855 -2.73269844 0 0.16969426 0.02407539 -0.00769261 -0.01712251 0.14364414 0.02281151 0.06537198 H -0.39253590 -1.31510127 0.22462566 0 0.20987304 0.02454870 -0.01160181 0.01061859 -0.17356710 0.02895622 0.06015507 H -0.23966973 -3.02343941 0.56153166 1 0.14711207 -0.01948845 -0.00591203 0.01549442 -0.14811434 0.05473740 0.08261285 H -2.54402328 -2.61132646 -0.09011432 0 0.14567214 -0.00616433 -0.03233221 -0.00635341 0.00771961 -0.36220399 0.49172252 H -2.61199856 -4.17524338 1.62501585 0 0.41805759 -0.01668277 -0.00904240 0.00062348 0.06361095 0.11493454 0.04217133 H -1.93922353 -3.12001324 2.73778653 0 0.43218213 0.00517117 0.01093170 0.01150745 0.12200785 0.05430813 0.15524021 H -3.53650427 -2.96676135 2.32931662 0 0.43027791 0.00734855 0.00418152 -0.01656721 0.07401509 0.12114587 0.10665131 61 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:5]([c:12]1[c:8]([H:29])[n:4][c:9]([N:15]([C:26]2([H:59])[C:24]([H:55])([H:56])[C:22]([H:51])([H:52])[C:21]([H:49])([H:50])[C:23]([H:53])([H:54])[C:25]2([H:57])[H:58])[H:35])[c:10]([H:30])[c:11]1[H:31])[N:13]([H:32])[H:33].[O:2]=[C:6]([N:16]([C@@:28]([C:7](=[O:3])[N:14]([C:18]([H:40])([H:41])[H:42])[H:34])([C:27]([C:19]([H:43])([H:44])[H:45])([C:20]([H:46])([H:47])[H:48])[H:60])[H:61])[H:36])[C:17]([H:37])([H:38])[H:39]" energy=-34895.967219559454 dipole="0.701113224029541 0.8848525285720825 0.4602319598197937" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -5.94090414 -0.73890924 -2.68259954 0 -0.64381582 -0.02596229 -0.02590208 -0.01733059 0.43177038 -0.46545964 -1.02615237 O 2.27480268 -4.18176985 3.29473209 0 -0.65745181 -0.03063881 0.01655326 -0.01262292 -0.24656294 -0.04747741 -0.11289728 O 1.14747417 -3.32810903 -0.90923047 0 -0.61402023 -0.00070686 -0.03175172 -0.00048757 -0.20695047 -0.02930370 0.36322442 N -2.48690772 1.95203280 -0.88419741 0 -0.58875471 -0.01759379 -0.03830346 -0.02638456 -0.32952747 -0.13969198 0.58381385 C -5.49545670 -0.04444338 -1.78825903 0 0.86743212 -0.02174376 0.01296361 -0.02896862 -1.94069350 -0.89119375 -0.67864788 C 2.78468537 -3.14399552 2.88918734 0 0.81652123 -0.01791859 -0.00109686 -0.02500936 0.33820459 -0.91156232 0.83734649 C 1.05178654 -3.66806483 0.26760107 0 0.67748731 -0.02297903 -0.04177359 0.00687733 0.50691575 0.47725451 -1.24464297 C -3.64338398 1.27815080 -0.81438410 0 0.21669565 0.02456316 -0.00865108 0.04798890 0.50578791 0.21456973 -0.94870478 C -1.87652743 2.03486538 -2.06487632 0 0.66492176 0.02317300 0.03995271 0.01315746 0.75577140 0.44412082 0.22925349 C -2.38215518 1.44096184 -3.21056962 0 -0.43382657 -0.00744328 -0.01632637 -0.00816189 -1.27019310 -0.99488968 -0.92841971 C -3.57463789 0.73166358 -3.14778233 0 0.06143174 0.00037162 0.02087479 -0.00072981 0.79960275 0.45701048 -0.21245424 C -4.23098087 0.65943164 -1.91785276 0 -0.35360593 0.00250064 -0.02527232 0.02430529 0.52158087 0.49756873 1.08232260 N -6.30074167 0.06572774 -0.69182640 0 -0.98575133 -0.02180099 -0.00003646 0.01083921 0.54577982 0.94739890 1.11500275 N 1.17002547 -4.94048643 0.65902644 0 -0.57579672 -0.05482912 -0.06695698 0.02325960 -0.09565718 -0.75372648 0.97236657 N -0.70389289 2.74533558 -2.18190765 0 -0.62894428 0.00914034 0.05695213 0.01934660 -0.67732799 0.03262850 0.67388523 N 2.19737053 -2.34857488 1.99580610 0 -0.60349160 -0.01064538 -0.03011296 -0.07197650 -0.64900976 0.63726616 -0.86956340 C 4.13837624 -2.70918250 3.39723158 0 -0.68383676 -0.00844197 0.01326834 0.01078187 -0.07715115 0.02515189 0.00935035 C 1.38499606 -6.06913567 -0.24196471 0 -0.17206134 0.07170187 0.05154165 -0.01421491 -0.00662859 0.49711630 -0.11805787 C -1.26785135 -1.60756481 0.50003880 0 -0.47628635 0.00824432 0.01385440 0.03399764 0.49577594 -0.28773671 -0.37053189 C 0.16312106 -0.26484600 2.01076937 0 -0.47459859 -0.02950030 -0.02017622 -0.00453250 0.33970553 -0.27491719 -0.24267085 C 2.72453213 4.04974413 0.00163745 0 -0.21877865 -0.01194745 -0.00901633 -0.04167992 -0.13157016 0.02973251 0.25790745 C 2.15357184 2.66285992 0.31682557 0 -0.20213924 0.02460286 -0.03532630 -0.01573591 0.13676663 0.05110654 -0.23653090 C 1.60518456 5.06611013 -0.25185186 0 -0.19832399 -0.04023568 -0.01880899 -0.00255828 0.17498226 -0.10587768 -0.20407395 C 1.21844769 2.19345307 -0.80158162 0 -0.31867000 0.02946594 0.01496876 0.01620771 0.10043830 0.04585003 0.59103483 C 0.66235173 4.58639717 -1.36142254 0 -0.30728966 -0.01065894 0.02419140 0.02539373 -0.02760496 0.18078063 0.39412695 C 0.09442288 3.20249176 -1.03879178 0 0.20577142 -0.01278231 -0.04190348 -0.01388999 0.38925827 -0.02844795 -0.71602601 C 0.18576266 -1.34064114 0.91283303 0 -0.01980803 -0.00199161 0.01629544 -0.01934675 -0.21427171 0.18267459 0.32911855 C 0.88546497 -2.63246202 1.38766301 0 -0.03683179 0.04361531 0.03450393 0.05440398 -0.22330427 0.24504040 0.26179078 H -4.13128424 1.22330904 0.15378311 0 0.09238768 -0.00154584 0.03236461 -0.01130307 0.28732795 0.07313791 -0.00921328 H -1.85103655 1.53302979 -4.14951420 0 0.16907902 -0.00009805 -0.02214284 0.00818805 -0.03037658 -0.02689495 0.06733617 H -3.98927045 0.25385836 -4.03483629 0 0.15011582 -0.01545277 -0.02650160 -0.01310804 0.03885136 0.11191416 0.39199498 H -6.13425398 0.82501739 -0.04179913 0 0.38998097 0.00966343 0.00906458 0.00403013 -0.41217372 -0.41147950 -0.15149781 H -7.23876715 -0.30657202 -0.80601472 0 0.43284687 -0.00750751 -0.00296180 -0.01115979 0.55346960 0.25012308 0.07571569 H 1.20640302 -5.10737562 1.65853095 0 0.37938058 -0.00454335 0.01860078 0.00387578 0.03812397 0.08510874 -0.23687255 H -0.23484403 2.66271925 -3.07571912 0 0.35508081 -0.00076037 -0.01478824 0.00820461 -0.06927022 0.07316539 0.46075389 H 2.68888569 -1.52261686 1.69495499 0 0.37039274 0.01501451 -0.00578314 0.00706919 -0.11638242 -0.14518416 -0.05304392 H 4.48165751 -3.42508078 4.14297009 0 0.20925921 -0.01633019 0.01440634 0.00358829 -0.09232052 0.12412969 -0.15950644 H 4.05510473 -1.72325468 3.85022330 0 0.18070142 0.01824319 0.01188168 -0.00345080 0.17171308 0.06299956 -0.04017093 H 4.84169149 -2.68104291 2.56717157 0 0.18504389 -0.00288697 -0.01692806 0.01414556 0.08983359 0.11966074 0.05816892 H 2.15972471 -5.81663990 -0.96895128 0 0.12487734 0.01410012 -0.01763819 0.02046950 -0.14403126 -0.06034783 0.05318652 H 1.69939554 -6.94540262 0.32642141 0 0.11929148 -0.02264957 0.01830133 0.00916578 -0.09425445 0.23608547 0.01295673 H 0.46107423 -6.29409933 -0.77715600 0 0.11637451 0.00111802 -0.01193532 -0.02778552 0.14381494 -0.06571722 -0.03590717 H -1.30080795 -2.32346392 -0.32138211 0 0.15937500 -0.01556296 -0.01973074 0.00554497 -0.11348470 0.00969638 0.08398106 H -1.72387052 -0.68056852 0.15464090 0 0.16679750 0.02306283 -0.00875315 -0.00673689 -0.01657061 -0.06500656 0.06790475 H -1.83918166 -1.99763584 1.34240067 0 0.13631719 -0.00726997 0.01939997 -0.00883697 -0.03155763 0.03063329 -0.00678636 H 1.17457128 0.06865925 2.23759246 0 0.12157420 0.00512970 0.00148369 0.02219750 -0.08492465 0.10006911 0.21078777 H -0.30003306 -0.66163969 2.91456103 0 0.14765070 -0.01291523 0.01587212 -0.01030587 0.04087197 0.10182395 0.03754814 H -0.40667644 0.59970319 1.66759098 0 0.15708911 0.01632396 -0.01172403 -0.01388285 0.02150008 -0.08666227 0.04243984 H 3.36492801 3.98651648 -0.88412416 0 0.10973150 -0.00311059 -0.02228331 0.00918207 -0.03742958 0.00404559 0.07817955 H 3.34495282 4.38933754 0.83701646 0 0.10889089 0.00778500 0.02329532 0.00937211 -0.00335553 -0.03524945 -0.17743637 H 1.60147536 2.70093203 1.26163924 0 0.11041767 0.00483398 0.01900925 -0.01614812 0.05858944 -0.02382150 -0.07295498 H 2.97197914 1.94622874 0.43741214 0 0.10263328 -0.01476224 -0.00447631 0.02124292 -0.13255590 0.06407635 0.07660232 H 2.04117131 6.03018141 -0.53235447 0 0.11104948 0.01999483 -0.01185013 0.01288090 -0.12438358 -0.10133766 0.11513183 H 1.03410387 5.21477556 0.67042011 0 0.10841039 -0.00197810 0.02053480 -0.01399772 0.05296761 0.00975151 -0.07970742 H 1.79380655 2.05742693 -1.72265875 0 0.11862701 0.00089492 -0.01625120 0.01523470 -0.08739107 0.04624720 0.01327725 H 0.78178221 1.22854292 -0.53805977 0 0.14264756 -0.02057790 0.01098582 -0.01277410 0.00082884 0.05221455 -0.12378372 H -0.15990041 5.29919291 -1.47818804 0 0.12920932 0.01564456 0.00287030 -0.01940616 0.09954540 -0.16205700 -0.09229761 H 1.20908535 4.54920816 -2.30885363 0 0.11609200 -0.00151775 -0.01582292 0.01537933 -0.04523733 -0.04419015 0.02098717 H -0.51531202 3.28334594 -0.13044827 0 0.11715090 0.00302127 0.02577777 -0.01642816 -0.12089864 -0.20677869 -0.51666182 H 0.72743493 -0.93814397 0.05838143 0 0.11620423 0.00923225 -0.02295199 0.01017389 0.03119516 -0.17916645 -0.11543338 H 0.24707359 -3.07948804 2.15009475 0 0.12931737 -0.00705956 0.01995174 -0.01736326 0.18581605 0.02240614 0.21228831 58 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:6]([N:17]([C@@:28]([C:7](=[O:2])[N:15]([C:20]([H:41])([H:42])[H:43])[H:33])([C:27]([H:55])([H:56])[H:57])[H:58])[H:34])[C:18]([H:35])([H:36])[H:37].[n:3]1[c:10]([H:31])[n:4][c:12]([N:16]2[C:22]([H:46])([H:47])[C:24]([H:50])([H:51])[C:25]([H:52])([H:53])[C:26]([C:21]([O:5][H:29])([H:44])[H:45])([H:54])[C:23]2([H:48])[H:49])[c:13]2[c:11]1[N:14]([H:32])[C:8]([H:30])=[C:9]2[C:19]([H:38])([H:39])[H:40]" energy=-35298.38853580307 dipole="1.1226855516433716 -0.056002240628004074 0.19524061679840088" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -2.17602515 -2.88184881 -3.35228491 0 -0.64143413 0.00029747 -0.03820574 -0.02817548 -0.26391450 0.07411569 -0.17868622 O 1.74575424 -0.13995749 -1.18607378 0 -0.62900722 0.03686751 0.00437429 0.01035349 -0.33603263 0.24775837 0.52903962 N 0.43839237 -1.09941316 3.77119732 0 -0.69032884 0.03342000 -0.01397158 -0.00237169 -0.87703919 -1.12248683 0.49415877 N -1.18479180 0.05065843 2.50140524 0 -0.64847666 0.00825389 0.01105198 0.02820176 -0.39780045 -0.19349998 0.24349016 O -0.93499941 1.98187256 -3.55116892 0 -0.62849265 0.00131270 0.07559268 -0.00887701 -0.06974288 0.05843733 -0.39256045 C -1.55638766 -3.02097297 -2.31026578 0 0.79944259 0.01715524 -0.00179639 -0.00903577 -0.66483545 -1.42219770 -1.11577153 C 1.33698094 -1.28082466 -1.36207068 0 0.67045969 0.00846014 -0.01420700 0.03136056 -0.23099008 0.73757809 -0.04117320 C 3.23949313 0.99618047 3.24518132 0 -0.10379098 -0.06396238 0.03904692 -0.00182314 -1.49482250 0.39113900 -0.77455717 C 2.29800463 1.65287602 2.48865366 0 0.06246088 0.02745231 -0.03095715 -0.03753061 0.10207280 0.25647163 0.13443987 C -0.80128431 -0.94011325 3.30493426 0 0.46282986 0.03118088 -0.00858825 0.02847770 1.27804101 0.41913918 0.15826707 C 1.30945182 -0.17767061 3.39693236 0 0.61995894 -0.03119970 0.03378326 0.01491315 0.61246622 -0.60429788 0.47285205 C -0.28979319 0.96908057 2.14107943 0 0.58258271 0.00646859 -0.00799231 -0.03836928 -0.99679005 0.95260358 -0.91257137 C 1.03287566 0.89326382 2.58020520 0 -0.37405017 0.04852152 -0.02274945 0.02192351 1.51723766 1.17028689 -0.63483500 N 2.62537718 -0.12484975 3.78661060 0 -0.49385604 0.03518315 -0.01732988 0.01108840 0.43395761 -0.80160642 0.67810261 N 2.07009172 -2.07010913 -2.15590382 0 -0.56012917 -0.06277551 -0.01530242 -0.02645621 0.45420873 -1.18175983 -0.59651005 N -0.77713495 2.00981450 1.34708333 0 -0.32515839 0.00334661 -0.04126600 -0.03324626 0.36152452 0.05720972 0.39016452 N -1.10851872 -1.93799579 -1.67146790 0 -0.62884820 -0.01670547 0.04334684 0.05294555 1.20763516 1.22442031 1.04671311 C -1.40200114 -4.42210197 -1.74748659 0 -0.65553463 -0.00203497 0.00248936 -0.00332560 -0.10816227 0.20439082 0.14817168 C 2.57384562 2.95215321 1.78428864 0 -0.45986119 -0.03659606 0.02077696 -0.00820941 -0.16277713 -0.16913135 0.00954537 C 1.82901442 -3.43675303 -2.60262847 0 -0.17476341 0.07933769 0.03234371 0.00875802 -0.22279315 0.27381745 0.12111921 C -0.33941299 2.57166386 -2.39618373 0 0.06203910 -0.04751193 -0.04303914 -0.06186973 0.32122728 -0.25243378 -0.12940939 C -2.14636683 2.52513385 1.54522479 0 -0.02335924 -0.03013493 -0.04046376 0.04848064 0.06067794 -0.70774037 -0.44963855 C -0.12035497 2.36576343 0.07850766 0 -0.08091246 -0.00978092 0.03932293 -0.05654515 -0.30049959 0.00651880 0.36434457 C -3.03183651 2.10073829 0.37313098 0 -0.28040594 0.01173233 -0.01293152 0.03506343 -0.09672073 0.25987431 -0.08877271 C -2.43420601 2.58111048 -0.95547074 0 -0.21856041 -0.01524158 0.02742715 0.02123459 0.03527756 -0.44391331 0.14546275 C -1.00776792 2.02917099 -1.12911165 0 -0.12813523 0.00857586 0.00701467 -0.02120885 -0.12435796 0.55304170 -0.31307286 C 0.08979905 -2.73844504 0.41914827 0 -0.48676237 0.01402824 -0.03064261 -0.00919173 0.47085765 -0.02699821 -0.48283890 C -0.00722226 -1.70785177 -0.71661836 0 0.02185284 -0.06101203 -0.02772824 -0.05312308 -0.76121682 -0.01544134 0.63271207 H -0.49489886 2.28727889 -4.36224937 0 0.42219910 0.00217834 -0.01147337 0.00414196 -0.23182043 -0.13294125 0.76252681 H 4.26927376 1.30964673 3.39762449 0 0.16108112 0.01287328 0.00164607 0.02986513 -0.38968000 -0.45167625 0.16442937 H -1.54841757 -1.67460155 3.59174442 0 0.07039908 -0.02686163 0.01162233 -0.02771415 0.14448743 0.10980383 -0.03588504 H 3.05030251 -0.80565375 4.40953255 0 0.37069640 -0.01293847 0.01195837 0.00783001 -0.30040511 0.40144706 -0.37296134 H 2.89970660 -1.61735225 -2.50830984 0 0.36490348 0.00791573 -0.00649205 0.01464318 -0.20211147 0.05265062 0.12159043 H -1.44949341 -1.09062457 -2.10250831 0 0.37455267 0.01372587 -0.00769460 -0.00719976 0.18249106 -0.06479639 -0.18868570 H -0.36567265 -4.73326254 -1.75019705 0 0.16988072 -0.00651963 -0.00280956 0.02106540 0.07054897 -0.09867335 0.20421562 H -1.80631781 -4.45023251 -0.73826724 0 0.18318741 0.00177012 0.01958155 -0.01042076 0.20294814 -0.10891148 0.06420162 H -1.97389400 -5.10851622 -2.37025809 0 0.20036644 -0.01111423 -0.01450162 -0.01320425 0.09205694 0.25799918 -0.01491793 H 1.76809037 3.66498971 1.98306394 0 0.15405370 0.01050906 0.00829769 -0.02140556 0.16978838 -0.05959331 -0.16643287 H 3.51332688 3.38793635 2.13754249 0 0.14571206 0.00587470 0.01034900 0.02041085 -0.18200558 -0.10977040 -0.04410646 H 2.65879250 2.79467225 0.70620197 0 0.14768906 -0.00991346 -0.02335142 0.00262635 -0.05799242 0.17824794 0.12188423 H 0.91884959 -3.47974563 -3.20217991 0 0.13498035 0.00593531 -0.01597353 -0.02768381 0.08386753 -0.17609547 0.07153751 H 1.76068819 -4.10878706 -1.74749219 0 0.10477592 -0.01224078 0.02748970 0.00080889 -0.04391729 -0.07034584 -0.15813915 H 2.65942764 -3.76612973 -3.22929740 0 0.12566459 -0.00673021 -0.01764823 0.02421809 -0.11020667 0.15720916 0.16664065 H 0.72762954 2.32346535 -2.38701129 0 0.07737410 -0.01681684 0.00178311 0.02894748 -0.05638457 0.01803632 0.16650380 H -0.43191493 3.66198015 -2.43693709 0 0.06032705 0.02903764 -0.00152970 -0.01039222 -0.06253269 -0.01710447 0.11333594 H -2.58129573 2.16752887 2.48484039 0 0.12104268 -0.01652438 0.02336765 -0.01410919 0.47302008 -0.07648101 -0.24288847 H -2.11339474 3.61771464 1.60625625 0 0.07959396 0.02754383 -0.00361248 0.00173934 0.16400510 -0.01879233 -0.10192327 H 0.82383901 1.82894194 -0.02611512 0 0.15805334 -0.01955092 -0.00304801 0.02628634 -0.24653332 -0.00812441 0.18337142 H 0.10484675 3.43721700 0.08508932 0 0.08250584 0.02639878 0.00179571 0.00091139 -0.04281548 0.02609314 -0.09752031 H -4.03483629 2.51843429 0.49991322 0 0.11581716 0.01346241 0.00144775 -0.02048572 0.06920320 -0.07633512 -0.00359578 H -3.11979342 1.00932837 0.36418226 0 0.13263419 -0.02440627 -0.00027926 0.00397771 0.03017180 0.16363522 0.08532355 H -3.06537724 2.24283504 -1.78362477 0 0.12838316 -0.01347566 -0.01884171 -0.01311617 0.19082575 0.14881152 0.07318281 H -2.41489077 3.67567849 -0.97282183 0 0.10222866 0.02290450 0.00386867 0.00188600 0.05648574 -0.05386385 -0.02417844 H -1.07247317 0.94366342 -1.21278560 0 0.12378896 -0.02340652 -0.00281673 -0.00211812 0.07926936 0.02974990 -0.01793223 H 0.75777119 -2.34996629 1.18806601 0 0.17865109 0.01255569 0.01836544 0.01452330 -0.07335880 0.00322213 -0.06705359 H -0.89250994 -2.89646029 0.86453837 0 0.16876799 0.00037331 0.00822692 -0.02304458 0.13950805 0.02938809 -0.11875232 H 0.49867678 -3.68205643 0.06908087 0 0.13807319 -0.01909335 -0.01081828 0.00859711 -0.10656077 -0.10532538 0.15615660 H -0.31701756 -0.80849487 -0.18446800 0 0.15302436 0.02244308 0.02008332 -0.01045168 0.20781574 0.10406295 -0.26158547 42 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:9]1[c:19]2[c:15]([H:30])[c:16]([Br:6])[c:14]([H:29])[c:18]([O:8][H:27])[c:17]2[N:7]=[C:13]([H:28])[N:20]1[H:31].[O:2]=[C:10]([N:22]([C@@:26]([C:12](=[O:4])[N:21]([C:24]([H:37])([H:38])[H:39])[H:32])([C:25]([C:11](=[O:3])[O-:5])([H:40])[H:41])[H:42])[H:33])[C:23]([H:34])([H:35])[H:36]" energy=-104132.24326603154 dipole="0.5482926964759827 0.3496362566947937 -0.1863066554069519" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 5.46584940 2.76724172 -1.86710382 0 -0.65270329 0.01715617 0.00885453 0.03780276 0.25932851 -0.08995821 0.24105692 O -6.02949142 2.02273583 -0.29196712 0 -0.69660646 0.02888724 -0.00586151 -0.02369509 -0.31030199 0.48643818 -0.15872960 O -1.87311220 -2.38547015 0.63784426 0 -0.80764210 -0.02987635 0.01015748 -0.00377243 -0.45614946 0.07235541 0.12515104 O -2.20635080 1.69104052 2.31091237 0 -0.65521032 0.01897282 0.01747618 0.01540951 -0.15554212 -0.26349846 -0.20419835 O -0.39417869 -1.64901209 -0.84765851 0 -0.81775993 -0.02171247 -0.01054503 0.01706716 -0.22699769 0.49543554 -0.32233730 Br 7.03127909 -1.70263529 1.09125042 0 -0.13993336 -0.01436168 0.02765391 0.02950035 -0.32881716 0.11782727 -0.23584984 N 2.29743648 0.36366749 -2.20067954 0 -0.51234668 -0.00457812 0.03569261 0.06333344 -0.48017249 1.21951139 -0.81045395 O 2.22499371 -2.22150254 -0.94471157 0 -0.61967760 -0.01887530 0.00439467 0.05033819 1.11775076 1.33577073 0.13300811 C 4.52860785 1.98181236 -1.92932725 0 0.77880025 0.02893577 -0.01644375 -0.00455943 1.90533555 1.31841779 0.13273297 C -5.33490133 1.03230107 -0.11341600 0 0.82065070 0.01898677 0.00146743 0.00101721 -0.97256398 -0.01599242 -0.30815053 C -1.46259820 -1.54805028 -0.20027085 0 0.93398851 -0.03366330 0.00233261 0.01985916 0.91246492 -0.55881768 0.24157679 C -2.30362606 0.50091153 1.99813366 0 0.69064289 0.02672885 0.02852912 0.03398879 -0.16280185 1.15666986 0.27225286 C 2.33652186 1.54607785 -2.76250172 0 0.36991483 -0.00022590 0.02560977 0.04816391 0.53942353 -2.11988974 1.33479834 C 4.40771580 -1.84297419 -0.10024903 0 -0.27290580 -0.00833426 0.00677814 0.00744478 0.04587154 -0.07355610 0.01129933 C 5.61441660 0.19822390 -0.54190367 0 -0.16965209 0.00649747 -0.01069489 -0.02093041 0.61435544 0.00035532 0.31814995 C 5.55708647 -1.06146002 0.05696891 0 0.08828004 -0.01604863 0.01811523 0.01642589 -0.75434983 0.76422012 -0.80112404 C 3.37136531 -0.11223053 -1.44595766 0 0.19658385 0.03156896 -0.03623598 -0.04649489 0.01234129 0.94625044 -0.48750782 C 3.31182313 -1.38359118 -0.83775711 0 0.32305676 -0.06190741 -0.00409950 -0.05809345 -1.20805848 -1.12300944 0.11584879 C 4.52704144 0.67397463 -1.29098022 0 -0.21661662 -0.01344119 0.01666786 0.01746873 -0.51178849 -1.12221682 0.32444286 N 3.44273448 2.37248826 -2.65695858 0 -0.61458933 -0.02467559 0.00640220 -0.00732521 -1.79350591 -0.92443740 -0.20002927 N -1.67032766 -0.46622521 2.66976452 0 -0.58234137 0.03549834 0.05514262 0.06328548 -0.15817687 -1.10602975 0.04566230 N -4.14228964 1.13735557 0.46428502 0 -0.61440647 -0.05374680 0.00330123 0.04869768 1.55564332 -0.33638579 0.97107708 C -5.85082912 -0.32482812 -0.54523164 0 -0.65960050 -0.00089118 -0.00018784 -0.00092244 0.24410999 0.09347383 0.12269454 C -0.80710369 -0.24895594 3.82502103 0 -0.17349780 -0.01074037 -0.07691260 -0.05234638 -0.25895873 0.42197368 -0.54810357 C -2.31387973 -0.28728873 -0.41569769 0 -0.55291736 0.01862622 0.01888315 -0.02938936 0.14145187 0.11370687 0.36291859 C -3.18702006 0.07091742 0.80655891 0 0.03413551 0.04220647 -0.06250009 -0.03235153 -0.20580968 -0.30762818 -0.52828622 H 1.35580480 -1.74123693 -1.04964519 0 0.54503131 0.00249372 -0.00092099 -0.01207042 0.23386562 -0.39031669 0.06174302 H 1.46975946 1.88051605 -3.32595205 0 0.10297391 0.00406223 -0.01837755 -0.03825006 0.27998433 0.09433201 0.06648692 H 4.34270906 -2.82371068 0.35707867 0 0.18866280 -0.02370976 0.01102848 -0.00258782 -0.07056719 0.16569957 -0.07618426 H 6.50409651 0.81072313 -0.42294466 0 0.16921572 0.01629538 0.00360842 0.02406498 -0.29453284 -0.04742753 -0.10860492 H 3.43093824 3.31323242 -3.02300978 0 0.39167157 0.01599377 -0.00555121 0.00019590 0.20664769 -0.19013530 0.07478797 H -1.72452235 -1.40394580 2.26795030 0 0.40744731 -0.01709326 -0.00857285 0.00137405 -0.01045281 0.20130064 -0.12476558 H -3.87282133 2.06488991 0.75853741 0 0.37892205 0.01451463 0.00567167 0.00523701 -0.00838165 -0.03915180 0.03443981 H -5.20150518 -0.72827661 -1.31814158 -1 0.18135457 -0.00592253 -0.01525505 0.01410279 0.00582502 -0.23011270 0.07667903 H -5.87117100 -0.99593985 0.31005457 0 0.17518806 -0.01096669 0.01858849 -0.00067941 0.06825953 -0.20093167 -0.09997748 H -6.85674000 -0.20646591 -0.94236648 0 0.18602224 0.00691605 -0.00705007 -0.01919882 0.15683775 0.08361855 0.08431590 H -0.58797914 -1.20325625 4.30522537 0 0.11408341 -0.02838540 0.00882745 0.00376397 -0.09852212 0.11325414 -0.18314525 H 0.12337883 0.21691650 3.49654126 0 0.11126488 0.01276001 -0.01883763 0.02020579 0.03409554 0.00489446 0.22576100 H -1.30560315 0.41433451 4.53410959 0 0.11330942 0.01959698 0.01206376 -0.01944561 0.12824589 -0.05053697 -0.05491109 H -2.95143104 -0.45899391 -1.28241742 0 0.16484855 -0.00489364 -0.01478159 -0.01291871 -0.03202177 0.05505040 0.03846646 H -1.66011369 0.55694342 -0.64404565 0 0.16820599 0.01449745 -0.00099657 0.01541416 -0.06061176 -0.11372897 -0.07305688 H -3.73596191 -0.82025427 1.11065805 0 0.12430280 -0.02645013 0.00220175 -0.01411533 0.08925168 0.04063527 -0.09114508 46 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([O:6][H:27])[C:14]1=[C:12]([H:28])[C:8](=[O:2])[N:17]([H:31])[C:10](=[O:4])[C:23]1([H:39])[H:40].[O:3]=[C:9]([N:20]([C@@:26]([C:11](=[O:5])[N:19]([C:24]([H:41])([H:42])[H:43])[H:33])([C:25]([C:15]1=[C:13]([H:29])[N:18]([H:32])[C:16]([H:30])=[N+:21]1[H:35])([H:44])[H:45])[H:46])[H:34])[C:22]([H:36])([H:37])[H:38]" energy=-35632.58866051348 dipole="-0.4931883215904236 -0.9932429790496826 1.19365394115448" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 2.07036328 1.09760451 -1.92121065 0 -0.54417801 -0.02894804 -0.06875909 0.01106489 -0.39321101 0.60322094 0.73264992 O 5.39215851 -1.91988099 0.38167799 0 -0.57033932 -0.05044311 -0.00111084 0.01854490 -0.01678999 -0.10624610 -0.50750852 O -4.48712111 -1.04760194 1.58260238 0 -0.61137885 -0.01433910 0.03422231 -0.03942226 -0.07001860 0.01288161 0.17614092 O 6.16132116 2.01709199 2.23171997 0 -0.56690508 0.02904306 0.03947956 0.03315668 -0.28951064 0.33110240 -0.46792573 O -1.73031628 1.13468957 -2.60291791 0 -0.55612499 0.00325354 -0.04179876 0.00423766 0.18879853 -0.06763994 0.35842764 O 1.51897252 2.45719099 -0.20731133 0 -0.64392859 0.01284286 0.04542363 0.03170493 0.29977253 -0.09032236 -0.21988966 C 2.30640483 1.54536283 -0.81733328 0 0.75432181 0.04077969 -0.00143380 -0.02622596 -0.23893103 -1.00450230 -1.83552837 C 5.10206556 -0.74087000 0.44018996 0 0.79848665 0.00006230 0.01412748 0.02853264 0.44669443 -2.26639199 0.70890820 C -3.79644513 -0.86754400 0.59695297 0 0.78348917 0.00919711 0.01394257 0.00576139 -1.66367531 -1.46540976 0.15568303 C 5.47495413 1.37199342 1.46664989 0 0.79049510 -0.02232520 0.00289597 0.01831414 0.79278815 1.40441871 1.89260924 C -2.36260700 1.11736393 -1.55875695 0 0.61108851 0.01723481 -0.04038239 -0.01472151 0.18267295 -0.46940172 -1.16753983 C 3.94578743 -0.23663807 -0.27509007 0 -0.35819638 -0.00128548 -0.02587297 0.01979523 -1.74367797 3.31055546 -0.42489091 C -0.59075665 -2.93758631 0.68567896 0 -0.10269793 -0.05119799 0.05616815 0.01788436 0.05822831 0.77171475 -0.15274404 C 3.49562860 1.06417298 -0.10473164 0 -0.04169750 0.03493532 0.00911501 0.04195897 1.67707539 -2.00367594 1.20423114 C -0.36029422 -1.60081542 0.50212860 0 0.24066317 0.05657598 0.02143254 0.02031237 -0.92329437 -0.10631478 -0.87475568 C 0.48202750 -2.17221928 2.46985054 0 0.25308570 0.00078918 -0.05347452 -0.02453497 -0.07442766 -0.26280275 -0.02937515 N 5.78502131 0.05129990 1.31440794 0 -0.70865613 -0.00218977 0.00792588 -0.00744638 -0.60010582 0.61953586 -1.14163196 N -0.05925006 -3.27905154 1.91739130 0 -0.32537952 0.01270240 -0.03689435 -0.01523102 0.34250236 1.14494848 0.06373359 N -3.56846261 1.68905556 -1.44315398 0 -0.55199432 0.03293558 -0.07175837 -0.02523774 -0.68962538 0.09725091 0.94505239 N -2.76971984 -0.01613530 0.68465549 0 -0.65342510 -0.00529778 -0.05709408 0.04157827 1.81274831 1.62170684 -0.44710979 N 0.31246918 -1.13608193 1.62032831 0 -0.39511779 -0.01354009 -0.02086395 -0.01194912 -0.27316171 -1.38723266 0.21047172 C -4.10089636 -1.63168800 -0.67792177 0 -0.64314121 -0.00654907 -0.00469357 -0.00342156 -0.02580280 0.34391132 0.05466556 C 4.23693180 2.00169420 0.83534825 0 -0.46779159 -0.02079148 -0.02723410 -0.01690842 -0.10348861 -0.97927028 -0.65855783 C -4.28257751 2.33606434 -2.54516506 0 -0.18071690 -0.03542895 0.05868103 0.04466726 0.37536356 -0.02088664 -0.24090713 C -0.82326877 -0.77611554 -0.68238199 0 -0.38413566 0.00791202 0.02519209 -0.02480765 0.30086938 0.17994724 -0.22343093 C -1.77576554 0.39222479 -0.32904702 0 0.02173597 -0.05880904 0.03854701 -0.02944612 -0.42111948 -0.33452630 1.01707196 H 0.91390824 2.76239896 -0.90618831 0 0.49154848 0.00586644 -0.00784526 -0.00718567 0.01616493 -0.04669540 0.24798203 H 3.45535207 -0.92349601 -0.95823354 0 0.22074278 -0.01609847 -0.02048619 -0.00963181 0.13951176 0.15338682 0.20033799 H -1.11132252 -3.59723759 -0.00166563 0 0.20930900 -0.01957108 -0.02422249 -0.01660938 0.28930554 -0.01100168 0.52496767 H 0.96910542 -2.12616539 3.44209671 0 0.18402351 0.00167239 0.04083105 0.02023605 -0.19505249 -0.02665175 -0.45565039 H 6.67144823 -0.27810144 1.67788541 0 0.43906042 -0.00485820 0.00552385 0.01410893 -0.25818396 0.02138942 0.10946818 H -0.08032762 -4.20766592 2.33387017 0 0.42465749 -0.02092297 0.00724507 -0.00166187 0.10476519 0.47503820 -0.05126869 H -4.03668785 1.63433850 -0.55202228 0 0.36672539 -0.00079429 0.01601179 -0.01165643 0.09408912 -0.01803990 -0.16199335 H -2.71235728 0.42249063 1.59228289 0 0.37154689 0.00716355 0.01606997 -0.00063874 -0.06207320 -0.05484139 -0.12723386 H 0.61029637 -0.17935699 1.77358794 0 0.42173430 0.01980172 0.00184786 0.00573217 0.00126050 -0.32981387 0.07204133 H -4.16214991 -0.96459270 -1.53316939 0 0.19634888 0.01540930 -0.01847203 -0.00417603 0.19563687 -0.06802314 -0.14505826 H -3.34339118 -2.39083123 -0.84528488 1 0.16628574 -0.01764644 -0.00215263 0.01258461 0.08301322 -0.02407775 -0.16197303 H -5.06610441 -2.12490726 -0.56032354 0 0.22052406 -0.00930018 0.00481807 -0.02142301 0.23834056 0.12197065 0.12665983 H 3.57233238 2.32930613 1.63885486 0 0.20297138 0.00796899 0.01829972 -0.01507525 0.22563547 0.06878345 -0.05864882 H 4.55761909 2.88993883 0.28286040 0 0.21774742 0.01976634 -0.01403150 0.00873531 -0.02062576 -0.06879175 0.22941595 H -3.71641588 3.19661427 -2.90694261 0 0.13644324 0.02218270 -0.00822965 0.01965327 -0.10091568 -0.13652578 0.01250207 H -4.40543127 1.63310635 -3.37198806 0 0.13463482 -0.02131931 -0.02199544 0.00007396 0.05204780 0.11834721 0.10092469 H -5.26891994 2.67045069 -2.21842909 0 0.13727614 0.01004545 0.00868555 -0.02878083 0.29059631 -0.14947845 0.13588159 H -1.31530631 -1.43527496 -1.39862669 0 0.19313735 -0.01130652 -0.01913697 -0.01379835 0.14442267 -0.04428507 0.18643297 H 0.05054777 -0.37911347 -1.19875550 0 0.20008984 0.01170207 -0.01632808 0.02048734 -0.09093987 0.07115579 -0.11330106 H -1.15882099 1.15451777 0.14563116 0 0.11792902 0.02082046 0.01153286 0.01728568 -0.09694555 0.06614102 0.20034875 63 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:6]1[O:5][C:11]2=[C:10]([C:9]([C:26]([C:28]([C:27]([C:23]([H:45])([H:46])[H:47])([H:56])[H:57])([H:58])[H:59])([H:54])[H:55])=[N:4][N:18]2[H:36])[c:17]2[c:15]([H:35])[c:13]([H:33])[c:12]([H:32])[c:14]([H:34])[c:16]21.[O:2]=[C:7]([N:20]([C@@:31]([C:8](=[O:3])[N:19]([C:22]([H:42])([H:43])[H:44])[H:37])([C:30]([C:29]([C:24]([H:48])([H:49])[H:50])([C:25]([H:51])([H:52])[H:53])[H:60])([H:61])[H:62])[H:63])[H:38])[C:21]([H:39])([H:40])[H:41]" energy=-38548.763364847895 dipole="-0.11301900446414948 0.5650562047958374 -0.25314298272132874" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -7.13701296 -6.81177425 -1.96454597 0 -0.56146020 -0.03501046 -0.03300594 -0.03746309 1.37128878 0.84000385 2.00328302 O 5.72367287 1.80015326 4.57534599 0 -0.65062869 -0.01638982 0.04360254 0.01287252 -0.02170075 -0.17130011 0.24168307 O 4.07264900 4.68700266 0.30555147 0 -0.59841502 0.02453228 -0.02505353 -0.00151563 -0.11801369 -0.34670410 0.19391195 N -3.62177181 -3.54544663 1.20970845 0 -0.33826846 -0.06408769 -0.03054410 -0.05596900 -0.37701616 -0.30770457 -0.36118165 O -5.85548782 -5.89981365 -0.31772068 0 -0.37434524 0.01033136 0.00710017 0.01006652 0.31590030 0.01846717 0.77783716 C -6.36930323 -5.93540621 -1.57953918 0 0.77860910 -0.02629835 0.05052036 0.00103650 -1.89105487 -1.08856809 -2.88736820 C 5.68640471 2.26510143 3.44853783 0 0.81267565 -0.01557900 0.00501511 -0.00905684 1.25850558 0.25555629 1.37806952 C 3.91747427 3.99097729 1.30293918 0 0.65058261 0.04363002 -0.00827114 -0.02029829 0.56724089 0.40801290 -0.86835778 C -3.73765826 -3.04161024 -0.00124734 0 0.32212958 0.00575614 0.01429982 0.00936840 -0.62082475 -0.33266276 -1.00225556 C -4.62522793 -3.86499047 -0.82681382 0 -0.37672326 0.04399708 -0.05258670 0.01096647 0.39077523 0.56579757 0.01794655 C -5.01316738 -4.87222242 -0.00008866 0 0.48795867 -0.06790623 0.02541763 -0.03773396 0.62186283 0.59397042 0.48045203 C -6.18344116 -3.91616368 -4.80284309 0 -0.18547556 0.00533249 0.01119234 0.00801557 -0.06132465 -0.31779698 0.41563424 C -5.31318665 -2.89256787 -4.42626476 0 -0.07955199 -0.01157881 0.00668216 -0.00550221 0.10992172 -0.17204298 0.61268294 C -6.53200626 -4.90837049 -3.88379121 0 -0.04823675 0.00979740 0.02034157 0.01470603 0.04934738 0.07678884 -0.02358960 C -4.79418516 -2.86281538 -3.12827730 0 -0.22382216 -0.00768992 0.00244179 -0.00410614 -0.23520043 0.01164141 -0.63157564 C -6.01404810 -4.88856220 -2.57301164 0 -0.24799991 0.01153527 -0.02921786 -0.00313751 0.66746759 0.84290755 0.18910386 C -5.13913059 -3.85324812 -2.19654918 0 0.20377879 0.00462268 0.01116341 0.00752724 0.40099445 0.60285586 -0.03733164 N -4.39832020 -4.66066408 1.21133745 0 -0.33327046 0.06983638 0.00246347 0.04979979 -1.28286839 -1.66672421 -0.30970165 N 3.36806607 4.46637249 2.42828655 0 -0.55779743 0.07979965 -0.00530113 -0.01687928 -0.53493339 -0.33286491 0.94931322 N 4.65339708 1.99449837 2.65101814 0 -0.65658742 0.01725724 -0.06608929 0.00019431 -1.14891768 0.13002622 -1.59256589 C 6.81159735 3.15449429 2.95961547 0 -0.66214764 0.00051152 0.00353500 0.00879495 -0.24924514 -0.12395258 -0.07466812 C 2.87055588 5.83022785 2.59937549 0 -0.17908986 -0.07867211 -0.01370026 0.03309336 0.20896973 -0.13671045 -0.35317105 C -0.69675696 0.70173299 1.43926442 0 -0.45730922 -0.01908727 -0.02831875 -0.03136660 0.03235678 0.18493648 -0.25612986 C 4.30957508 1.89471173 -1.75411963 0 -0.47155973 -0.00430135 0.01843575 -0.03242876 -0.06905399 0.55293745 0.36004707 C 2.11154437 0.83514565 -1.39994979 0 -0.50027007 0.01966804 0.00884144 0.02927456 -0.11274336 0.33304581 0.27815595 C -3.03403354 -1.77542293 -0.42043725 0 -0.31413025 0.00153957 0.03290365 0.01283533 0.07075129 -0.30093962 0.77268523 C -1.53024697 0.13051920 0.29161477 0 -0.17899175 -0.00846219 0.03530047 0.00721779 0.02495675 -0.12259848 0.41012022 C -2.21554494 -1.16228938 0.72813290 0 -0.20031619 0.00513139 -0.02752385 -0.00612184 -0.12454958 0.07806662 -0.48174569 C 3.06921530 1.89669764 -0.85830331 0 0.04313081 -0.01940010 -0.00285319 0.01686735 0.20706731 -0.50127548 -0.14061047 C 3.39889288 1.57805538 0.61445355 0 -0.30545139 0.02004905 -0.02132115 0.01591660 -0.04554200 0.54284114 -0.42224821 C 4.40508747 2.52547550 1.30155182 0 -0.01479548 -0.04943665 0.04329970 0.00131770 -0.11375824 -0.43359187 0.48384604 H -6.58965540 -3.94366932 -5.80977011 0 0.14830433 -0.00059569 -0.02647768 -0.01058103 0.06314063 -0.03351266 0.22814496 H -5.04049587 -2.12068772 -5.14080048 0 0.13760261 0.02091346 -0.02007374 0.00711360 -0.03028949 -0.14105795 0.17836282 H -7.21078777 -5.69999361 -4.19472742 0 0.15572251 -0.02373819 -0.00830796 -0.01995944 0.22574021 0.16188116 0.28939068 H -4.12070560 -2.05964208 -2.85852003 0 0.15261737 0.02041455 0.00678956 0.01719010 -0.08384685 -0.15514074 0.07058639 H -4.52194023 -5.27923203 2.01336694 0 0.37107572 -0.01291397 0.01785022 -0.00215591 0.39549220 0.75703424 -0.34814295 H 3.31932712 3.83969140 3.21700144 0 0.36025509 -0.01035453 0.01621213 -0.00020346 0.04765701 0.14589252 -0.14176503 H 3.98035407 1.34905601 3.03359103 0 0.37498504 -0.01206849 0.00525059 -0.00988950 0.06003363 0.02882531 0.02314337 H 6.42386389 4.13586617 2.69439888 0 0.19039235 0.02061875 -0.00401915 -0.00910105 0.08175978 0.02610154 -0.19188696 H 7.54602385 3.25973177 3.75721574 0 0.20630214 -0.00007687 0.01830430 0.01316178 -0.22826226 -0.08945107 -0.10243636 H 7.28513384 2.69418073 2.09506893 0 0.17978401 -0.01179389 -0.01529945 0.01103800 0.03065514 0.17471096 -0.12620293 H 2.20271611 5.88099384 3.46045613 0 0.12084395 -0.00044986 0.02411954 -0.01875549 0.15709756 -0.14796355 -0.13095702 H 3.70864916 6.51206732 2.75404215 0 0.11825605 0.01333810 0.00170940 0.02688304 -0.14085707 0.04327870 -0.03183124 H 2.32542539 6.14354467 1.70598185 0 0.13519123 0.00398924 -0.02777358 -0.01240470 0.14836809 -0.07872859 0.14778830 H -1.32731056 0.89401865 2.31265020 0 0.14394495 0.00210473 0.01543036 -0.01783964 0.14685632 -0.03103065 -0.10999035 H -0.23202695 1.64404321 1.13410747 0 0.13121565 0.02098254 -0.01235380 0.00616570 0.00448988 -0.10700829 0.16937123 H 0.09315570 0.00061990 1.72535801 0 0.13571219 -0.01935670 0.00233038 0.01409107 -0.10945780 0.12435573 0.01098689 H 4.96751499 2.71903276 -1.48043382 0 0.14693581 0.02229284 0.00873565 0.00879658 0.09166484 -0.09514657 -0.11267227 H 4.84421539 0.94990975 -1.65858579 0 0.13504414 -0.02066673 0.00463818 0.00721217 0.03415170 -0.01606905 -0.05569063 H 4.01185083 2.03737116 -2.79299569 0 0.14684024 0.00431480 -0.01993631 -0.01116546 0.08797292 -0.07671387 0.03551824 H 2.58844852 -0.14541648 -1.39203560 0 0.14413019 -0.01687301 0.00089063 0.01431285 -0.07928190 -0.01936423 -0.03076381 H 1.82232547 1.08644950 -2.42041683 0 0.14797245 0.00994922 -0.02095287 -0.00255290 -0.00699657 -0.12400361 0.04080241 H 1.21697187 0.80634218 -0.78377402 0 0.15389495 0.00349824 0.01779102 -0.01818907 -0.13456263 -0.19064523 -0.03979979 H -2.37190795 -2.00101280 -1.26126075 0 0.13741876 -0.00786185 -0.01400874 0.01974849 -0.10936990 0.08001798 0.01141777 H -3.78251815 -1.05314147 -0.75897747 0 0.13820553 0.01767159 -0.00049533 -0.01818360 0.09842500 -0.07527050 -0.06405601 H -2.28402805 0.86513954 -0.00997653 0 0.10722808 0.01734976 0.00076202 -0.01898437 0.10108810 -0.10016438 -0.05791545 H -0.88815653 -0.06779307 -0.57125461 0 0.10756247 -0.00936883 -0.01635468 0.01837190 -0.10411485 0.06934686 0.02904712 H -1.45735013 -1.88050997 1.05998874 0 0.12814252 -0.01689333 0.00326800 0.01824235 -0.22227582 0.11064699 0.02210869 H -2.87561917 -0.95114732 1.57695317 0 0.12769577 0.00676084 0.01637126 -0.01795150 0.16325501 -0.15922026 -0.12400275 H 2.57519507 2.86513472 -0.92406976 0 0.11835887 0.02522550 -0.00387593 -0.01088875 0.12248378 0.05753480 0.06720771 H 2.46741557 1.59873879 1.18190908 0 0.12620968 0.00479337 0.00778289 -0.02362013 -0.03321891 -0.08046216 0.08707510 H 3.79659033 0.56266582 0.66155457 0 0.14017381 -0.02066090 -0.00505592 0.01131235 0.06206497 0.04056096 0.08446101 H 5.33972359 2.49785137 0.74072427 0 0.14990230 -0.00503254 -0.01582655 0.02339362 -0.13090658 0.21898931 0.04670938 59 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:8]([N:19]([C@@:29]([C:13](=[O:6])[N:16]([C:21]([H:43])([H:44])[H:45])[H:35])([C:28]([C:24]([C:10](=[O:3])[N:14]([H:31])[H:32])([H:51])[H:52])([H:57])[H:58])[H:59])[H:39])[C:20]([H:40])([H:41])[H:42].[O:2]=[C:9]([O:7][H:30])[C:23]([C:27]([C:26]([C:12](=[O:5])[N:15]([H:33])[H:34])([N:18]([C:11](=[O:4])[C:25]([N:17]([H:36])[H:37])([C:22]([H:46])([H:47])[H:48])[H:53])[H:38])[H:54])([H:55])[H:56])([H:49])[H:50]" energy=-40381.21295010768 dipole="-0.2055601328611374 -0.96123868227005 2.191701889038086" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 1.03004062 -1.68435812 -2.43091202 0 -0.66088766 -0.00032867 -0.04056428 -0.01903388 -0.05467971 0.10789143 -0.31013918 O -4.07920074 -2.65808964 -2.75460386 0 -0.61406898 0.00393178 -0.07182767 -0.02890897 0.46280074 -0.33965594 1.11557031 O 3.75850940 -2.16301870 3.15789509 0 -0.66739666 0.03019808 0.01922289 0.00777735 0.22120088 0.68050039 -0.03231893 O -2.33704734 2.50407624 -2.82171702 0 -0.57185090 -0.02123475 -0.02178584 0.02217873 -0.45599031 0.21727723 0.42168444 O 0.01983200 0.85419434 1.02732444 0 -0.59331918 -0.00519964 0.01079533 0.04776246 0.31578472 -0.09676804 -1.12540960 O 3.78812313 1.27192366 -0.03399799 0 -0.61402231 0.03426358 -0.00666583 0.00175525 -0.14451234 -0.34269592 0.05034948 O -3.16251993 -3.05393147 -0.73011321 0 -0.64461857 0.03501030 0.03084056 0.02948264 -0.03005239 0.32225585 -0.36896890 C 1.45854807 -1.72529423 -1.28814483 0 0.81535637 0.00880214 -0.01471848 0.00514195 -1.24417961 -0.44676310 -0.46330038 C -3.43582988 -2.26830268 -1.79822242 0 0.83453578 -0.03119967 0.02622985 0.00285886 -0.79327524 0.69860148 -1.86646616 C 3.76866436 -3.20497608 2.52163053 0 0.87127501 0.00320454 0.03445666 -0.00693171 0.46623966 1.61542368 -0.80202764 C -2.94275236 2.88700676 -1.83057225 0 0.64014560 -0.04869293 -0.00644078 0.02239922 1.11251259 -0.58145088 -0.76000839 C -1.12572908 1.23955655 0.88499713 0 0.75880480 0.02187144 0.04374515 0.01648485 0.83905435 -0.84918952 1.08317637 C 3.57860446 0.38897496 0.79066545 0 0.68054479 0.05060252 0.00292265 0.00678381 0.27672130 0.93268263 -1.04722714 N 3.32431984 -4.29661179 3.10030103 0 -0.96072590 -0.00096766 0.00722008 -0.00114048 -0.41228431 -1.76751590 0.21012449 N -1.72492397 1.68711603 2.03225207 0 -0.95540041 0.01293632 -0.00882212 0.01908196 -1.30435276 0.32363936 -0.46605575 N 3.69405198 0.59293181 2.10922456 0 -0.59479016 0.08584628 0.01727840 0.02565095 -0.31461677 -0.62722868 1.04427028 N -3.65238357 4.96253824 -3.13727045 0 -0.84874070 -0.03659000 0.06020734 -0.01396902 0.41467965 -0.45541576 0.76557499 N -2.86252308 2.15587282 -0.65701866 0 -0.58972228 -0.06068124 -0.01231099 0.04829870 -0.25891039 0.95039296 0.00361742 N 2.60509324 -1.12488437 -0.96531242 0 -0.61361724 0.00641773 0.06597965 0.02576442 1.24777770 0.70808220 1.29348838 C 0.66485709 -2.47537231 -0.23544283 0 -0.68641466 -0.00489054 -0.00710752 -0.00317777 0.18773369 0.24539153 0.02664037 C 4.03425026 1.87302852 2.72409487 0 -0.17107072 -0.07833430 -0.04259664 -0.01904596 -0.00222492 -0.16131003 -0.61143154 C -5.25589609 3.89032435 -1.67885411 0 -0.47599888 0.01382066 -0.01670971 0.02800325 -0.12983975 -0.03139761 0.32687035 C -2.91280985 -0.83118922 -1.82277369 0 -0.46383524 0.03030248 0.03412193 0.00885682 0.19953430 -0.11450525 1.26427221 C 4.25111151 -3.29700804 1.07250607 0 -0.48537496 0.04363425 -0.03193280 0.01171916 -0.05557578 0.26345611 -0.11646342 C -3.77193427 4.19866991 -1.87395656 0 0.03834999 0.05252753 -0.06574800 -0.03214496 -0.35005620 0.06719432 -0.49234560 C -1.89670587 1.06249690 -0.43538821 0 -0.04218905 0.03106042 -0.03895209 -0.07498551 -0.43740883 0.52442139 0.33402389 C -2.62367034 -0.29186997 -0.40942264 0 -0.22768168 0.00898150 -0.05216314 -0.00673416 0.48877579 -0.38119817 -0.10046499 C 4.50333786 -1.93176365 0.41557813 0 -0.22046517 -0.02859545 0.01146577 -0.03314360 0.15833656 -0.06026395 0.62941664 C 3.23819494 -1.04588366 0.36072040 0 -0.01343537 -0.03295556 -0.07808957 -0.01470730 -0.31889230 -0.29382834 -0.17088254 H -3.56844997 -3.90736938 -0.94676733 0 0.46469271 -0.01068608 -0.00082782 -0.00392282 0.09267209 0.11640225 0.07992723 H 3.01794267 -4.19552088 4.05204439 0 0.43544525 0.00452374 0.01247358 -0.00355065 -0.03401462 -0.31143317 -0.03039237 H 3.32485747 -5.17444611 2.61505914 0 0.41827938 -0.01147041 -0.00832533 0.00071865 -0.11573996 -0.09706075 0.26365334 H -2.73604393 1.66795206 2.08212137 0 0.38532841 0.00011255 -0.00045039 -0.01401841 0.36360699 0.10272281 0.32617038 H -1.18073249 1.53371060 2.87701845 0 0.43338230 -0.00076553 0.00958549 0.01021845 -0.38949281 0.05557515 -0.43724343 H 3.56720328 -0.21253441 2.71448255 0 0.39236972 -0.01522810 0.01308182 -0.00057516 0.10654172 0.21692689 -0.22653407 H -2.68206525 5.24716520 -3.28507614 0 0.36127117 0.00771353 0.00129431 0.01322654 -0.47557926 -0.33939815 -0.12276123 H -3.95244932 4.38266897 -3.92368841 0 0.36830619 -0.00718706 -0.00953691 -0.00867020 0.37974507 0.19394869 0.38254875 H -3.29330134 2.58271861 0.15654801 0 0.33693406 0.00854684 0.01441091 -0.00728746 0.25426143 -0.24587984 -0.30188051 H 3.01726842 -0.56143987 -1.69443989 0 0.38655365 0.01074552 -0.01133241 0.00621101 -0.03422705 0.03505764 0.08096274 H -0.23570219 -2.87838006 -0.69534534 0 0.20618621 -0.00596423 -0.01283194 -0.01742513 0.21455973 0.07765516 -0.02416747 H 0.38290778 -1.78771079 0.55921030 0 0.18861663 0.01826571 0.01349569 -0.00612040 0.04844093 -0.09592047 0.15433502 H 1.26261973 -3.28839016 0.16358717 0 0.16664691 -0.01597516 0.00479303 0.01236256 -0.04636043 -0.08250944 0.24150164 H 3.38784480 2.65525556 2.32110500 0 0.12796952 0.01572215 -0.01727720 -0.02008627 0.14165883 -0.06689819 0.05878192 H 3.90184450 1.81697512 3.80519700 0 0.11508758 -0.00441979 0.02941657 -0.00465551 -0.01305091 -0.14958678 -0.21552494 H 5.07238531 2.12295079 2.49938416 0 0.11230244 0.00036584 -0.01215754 0.02755042 -0.08467783 0.14225256 0.07042447 H -5.42737246 3.40105176 -0.71566027 0 0.12486234 -0.00953530 0.02094527 -0.00254417 -0.08121214 -0.01293556 -0.17794046 H -5.61597204 3.23099113 -2.47511077 0 0.15582541 -0.01307765 -0.01907037 -0.00446121 0.06867441 0.08682600 0.14832149 H -5.83890963 4.81631470 -1.70320225 0 0.16823937 0.02320460 -0.00322603 -0.00763834 0.19971949 -0.21361348 -0.02372991 H -3.64159322 -0.18836169 -2.32487059 0 0.19637297 0.01699113 -0.00886866 -0.01497962 0.13295639 -0.42130491 -0.03650520 H -1.99134076 -0.82014805 -2.41380405 0 0.20800531 0.00208917 -0.01213530 0.02260288 -0.14225203 -0.10019241 0.05413592 H 5.17802477 -3.87019515 1.05703127 0 0.17206348 -0.00586503 -0.00262554 0.02398419 -0.05248822 -0.13595979 0.02906717 H 3.51320624 -3.84234548 0.48544863 0 0.16218556 -0.00441060 -0.01794061 -0.01607912 -0.00151730 -0.17983659 0.04291279 H -3.42919278 4.83293867 -1.05016875 0 0.11353190 0.02386398 0.01711270 0.00432289 0.00164112 -0.01346055 -0.14696400 H -1.13619852 1.04995942 -1.22620714 0 0.18876669 -0.00236854 -0.02365144 0.01945782 -0.36858237 0.24224772 0.20799595 H -3.55613494 -0.21335389 0.15926477 0 0.11429300 0.00190311 0.00599262 -0.02510899 0.18529253 0.05656921 -0.03427914 H -1.98024476 -1.01076770 0.10922837 0 0.14791021 -0.02040876 0.00640218 0.01892936 -0.15637043 0.12137140 -0.07773081 H 4.89365339 -2.08372569 -0.59248191 0 0.14144480 -0.00536451 -0.02553418 0.00492016 -0.13298462 0.04668847 0.13151629 H 5.28315735 -1.42814541 0.98940754 0 0.13454348 0.01167920 0.01870938 0.01658635 -0.07870822 0.00744532 -0.05208110 H 2.52917504 -1.39397407 1.10721838 0 0.14888957 -0.01124882 0.01905427 -0.01931389 -0.06482466 -0.14936030 -0.19948262 63 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[N:1]#[C:4][c:17]1[n:8][c:16]([H:38])[c:20]([H:41])[c:23]([C:11]2=[N:5][N:25]([H:45])[C:12]([c:22]3[c:18]([H:39])[c:14]([H:36])[n:7][c:15]([H:37])[c:19]3[H:40])=[N:6]2)[c:21]1[H:42].[O:2]=[C:9]([N:28]([C@@:35]([C:10](=[O:3])[N:26]([C:31]([H:54])([H:55])[H:56])[H:46])([C:34]([C:33]([C:32]([N:27]([C:13]([N:24]([H:43])[H:44])=[N+:29]([H:49])[H:50])[H:47])([H:57])[H:58])([H:59])[H:60])([H:61])[H:62])[H:63])[H:48])[C:30]([H:51])([H:52])[H:53]" energy=-43778.63076145722 dipole="1.991812825202942 -1.7219139337539673 3.59431791305542" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" N -4.19365406 8.65709305 -5.43363094 0 -0.38315976 0.04215946 -0.01365480 -0.03043356 1.48219204 -1.89238107 0.17082538 O 1.95701993 -3.66816258 -3.06229949 0 -0.61932331 0.00255861 -0.05380150 -0.00057639 -0.05610376 -0.08187505 -0.03690115 O 1.55520356 -5.87242508 2.28694487 0 -0.59449261 -0.01836714 0.03300244 0.00227872 -0.18275668 0.28128758 -0.19231071 C -3.46562076 7.74579096 -5.38197088 0 0.28682333 -0.02250259 -0.01384496 0.02196968 -1.63868690 2.11479640 -0.37675676 N -0.24602364 3.38674045 -2.50962663 0 -0.35758612 -0.01081589 0.07972912 -0.02349577 -0.09028923 -0.15569624 0.46048987 N -2.01391721 4.40801525 -1.52361214 0 -0.56403190 -0.00747469 -0.01407745 0.01697988 -0.00652497 0.39384139 -1.04470837 N -2.85837269 2.91832399 3.36417079 0 -0.41400164 0.01496910 -0.06620017 0.02211089 -0.09449285 0.08301268 0.01040047 N -1.92083991 6.22100544 -6.40225172 0 -0.39948696 -0.03004375 0.05595774 0.00993112 -0.09025866 0.17250979 -0.16231140 C 2.23159504 -3.66544461 -1.87589979 0 0.80087858 -0.01241346 -0.00624573 -0.01097456 0.81313670 0.94977963 -1.58968139 C 1.33296621 -5.72477961 1.09170282 0 0.66498053 -0.03854894 0.02664169 -0.00640892 0.30039582 -0.14172153 0.65239710 C -1.23454547 4.23939466 -2.66572452 0 0.49483287 -0.00110376 0.02575051 -0.01023408 -0.57111508 0.21183859 0.64008826 C -1.47782660 3.61509657 -0.64102250 0 0.43294775 0.01047394 -0.01963647 -0.00075923 0.78482813 -0.33561704 -0.67538077 C 1.66064262 -0.01206440 3.39428043 0 0.99923515 0.00117971 0.00925935 0.00495227 -0.73507023 -0.68280238 -0.59734607 C -3.55716443 3.69908404 2.52102876 0 0.18140423 -0.03150300 0.03303459 0.03199709 1.05436897 -0.51176769 -0.39144519 C -1.71471417 2.37487292 2.93570638 0 0.16138951 0.02863452 0.01541358 -0.04658273 -0.41302326 0.57234991 -0.87249881 C -1.06701815 5.19248486 -6.32083130 0 0.15654677 0.04095875 -0.00110455 -0.03511933 -0.59330869 0.45149091 0.93730378 C -2.56900287 6.63166952 -5.29532909 0 0.26210588 -0.00694416 -0.04294169 0.01718104 1.35907507 -1.66328371 0.14082171 C -3.12606978 3.94806361 1.21510708 0 -0.21370441 -0.00486160 -0.01109230 0.02064751 -0.12717462 0.13734764 -0.16647932 C -1.22460735 2.57824087 1.64209342 0 -0.28328368 0.01678816 -0.01295364 -0.00105676 -0.36116061 0.14217713 0.15091106 C -0.81968808 4.53051329 -5.11928940 0 -0.22046299 0.00379946 0.02026497 -0.00548010 0.08321782 -0.14916982 0.13967264 C -2.37310648 5.99672413 -4.05986214 0 -0.22541171 -0.01724057 0.00450610 0.00996329 -0.14237557 0.08963276 0.34400946 C -1.93783569 3.38100243 0.73953563 0 0.04565111 0.00489023 0.00939757 -0.00553459 -0.12590468 -0.16796017 0.66053838 C -1.47897375 4.92387486 -3.94691801 0 0.01277893 0.00395954 -0.00609649 -0.00253813 -0.18157472 0.50095993 -0.88294315 N 1.89117837 -0.42779613 4.60808468 0 -0.91248280 -0.00265181 0.01146260 0.00508410 -0.30686715 -1.00932789 1.36945844 N -0.39922291 3.00095320 -1.22960067 0 -0.28335318 0.01975152 -0.07875496 0.01383650 -0.42941830 -0.30503130 1.34340537 N 0.94873929 -6.73058605 0.29823145 0 -0.54964423 -0.07578555 0.03818329 -0.00216335 -0.23861171 -0.13635014 -0.87204444 N 0.75867409 -0.58123386 2.60945535 0 -0.63637114 -0.06769653 0.01220558 -0.04004230 -0.67812312 -0.26643181 -0.08501280 N 1.45319295 -4.32009220 -1.01097488 0 -0.63314468 0.01125720 0.06658928 0.00515012 -0.46776098 -1.02383280 1.95680571 N 2.36676931 0.99886072 2.96955180 0 -0.93748331 0.01489785 0.00117231 0.00895368 0.91652590 1.44212937 -0.79524302 C 3.44492292 -2.90163589 -1.38364100 0 -0.65158552 0.00378627 -0.00863393 0.00748749 -0.13090847 -0.30139148 -0.02856642 C 0.71559966 -8.10271358 0.74967140 0 -0.17725091 0.07974548 -0.02173062 0.01435650 0.08099019 0.11434636 0.31612092 C -0.08976970 -1.74873233 2.93759990 0 0.00200028 0.03350290 -0.02881618 0.05310615 0.39685735 -0.63382661 -0.01316609 C 0.57988787 -3.06844187 2.52583337 0 -0.32077670 0.00673325 -0.03796173 -0.00000155 -0.20258327 0.02643022 -0.27476111 C 0.55581456 -3.27216315 0.99910539 0 -0.23935333 -0.01459302 0.02461688 0.01820869 0.05377911 -0.21635656 0.77286541 C 1.54240513 -4.33371210 0.46644223 0 -0.03296994 0.02834195 -0.06186505 -0.01744810 -0.34793746 0.31022403 -0.93222135 H -4.48480701 4.14721775 2.86448193 0 0.12888947 0.01450274 0.01325889 -0.03099959 0.21126917 -0.19568364 0.15597564 H -1.14795673 1.75249958 3.62127805 0 0.09149509 -0.01822986 0.02538780 0.01413965 -0.20941585 0.09157030 0.10140755 H -0.54799616 4.87020493 -7.21858931 0 0.12415758 -0.00865598 -0.03066226 0.01583862 -0.23104319 0.24482614 0.02454749 H -3.72845531 4.58499670 0.57283694 0 0.18811698 0.01755241 -0.01839439 -0.01567213 0.23209876 -0.16880311 0.04420878 H -0.29027492 2.11409140 1.36427057 0 0.09589604 -0.00739141 -0.00384849 0.02052117 0.11576892 -0.00837183 -0.06208936 H -0.11249367 3.70756865 -5.11323500 0 0.17208512 -0.02155334 0.00091933 0.01877854 -0.14764588 0.12737113 0.11787532 H -2.91529202 6.35204124 -3.18848968 0 0.18298152 0.00875367 0.02401566 -0.01442222 0.13012241 -0.11413048 -0.14729670 H 2.57622957 0.01811720 5.19104958 0 0.44937828 0.00558629 0.01019871 0.01005818 -0.07431189 -0.11850160 0.07985480 H 1.37714314 -1.21626568 4.96200371 0 0.44718990 -0.01262785 0.00576126 -0.00673319 0.19859283 0.09235754 0.21820858 H 0.16537257 2.29413104 -0.77491373 0 0.33424917 -0.01544509 0.00769561 0.01247963 0.01257379 0.33071792 -0.72320837 H 0.85339218 -6.54112005 -0.68518406 0 0.35109916 -0.00024659 -0.01934103 -0.00073719 0.09902198 -0.17258148 0.17228009 H 0.67024606 -0.22323154 1.67545867 0 0.38491863 0.00300162 -0.01710242 -0.00538410 0.00968427 0.06346035 0.04031136 H 0.65885907 -4.76652670 -1.44675016 1 0.36392340 -0.00564837 -0.00908154 -0.01314831 0.00015432 0.28104234 0.04108414 H 3.04467750 1.42146015 3.58036280 0 0.44978213 0.00728642 0.00843125 0.01002669 0.00462528 0.11884546 -0.27123156 H 2.29245019 1.32590985 2.02481866 0 0.43814412 0.00616533 -0.01367231 0.00066365 0.09995750 0.15576537 0.05421438 H 3.92384648 -2.42312622 -2.23820353 0 0.21923918 0.00753913 -0.02072423 0.00824327 -0.20524253 -0.14142187 0.15066279 H 3.13678217 -2.14370775 -0.66826296 0 0.15047716 0.01568348 0.01079869 -0.00731416 0.16073903 0.02704981 0.20104244 H 4.14694595 -3.59960365 -0.93015707 0 0.18784809 -0.01716585 0.00419070 0.01589744 0.06242841 0.16865994 0.18305695 H 0.67812222 -8.77908230 -0.10626554 0 0.13371171 -0.01957075 -0.02471085 -0.00025294 0.02442025 0.29357696 0.08899170 H 1.52270687 -8.41989422 1.41425180 0 0.14302656 -0.00452236 0.01909275 0.02419994 -0.16360769 0.11471429 -0.10854086 H -0.22941288 -8.16390800 1.29353082 0 0.12489106 0.00299115 0.01553775 -0.02607506 0.14813349 -0.04618189 -0.03836719 H -1.04987597 -1.66274381 2.42288041 0 0.14658381 -0.00440026 -0.01837263 -0.02735509 0.20564289 0.36327064 0.12607308 H -0.29895350 -1.77526164 4.00885630 0 0.11235963 -0.00758206 0.03063982 -0.00839566 -0.04136873 0.28492633 -0.14672831 H 0.03667248 -3.88896537 2.99647927 0 0.17809102 -0.02291571 0.00659107 -0.01368628 0.25896811 0.08686533 0.08383515 H 1.60861778 -3.08020067 2.89076471 0 0.14542282 -0.00257002 0.00342278 0.02442823 -0.09469613 -0.13458447 0.06576130 H 0.79678524 -2.32458115 0.51587427 0 0.11067417 0.01877904 -0.01014266 0.00899824 0.06721134 -0.09848518 -0.21492215 H -0.45892414 -3.54597688 0.70324099 0 0.13767733 -0.01219467 -0.00345105 -0.02371502 0.05922809 0.07640179 -0.10454808 H 2.54895496 -4.05186844 0.77555132 0 0.15558009 0.00823020 0.00796595 0.02659100 -0.05002604 -0.04064022 -0.20842996 56 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:11]1[S:10][C:28]([C:19](=[C:18]([C:16](=[C:15]([H:34])[H:35])[H:36])[C:24]([H:43])([H:44])[H:45])[H:37])([C:27]([H:49])([H:50])[H:51])[C:20]([O:8][H:32])=[C:17]1[C:13](=[O:3])[C:25]([F:5])([F:6])[F:7].[O:2]=[C:12]([N:22]([C@@:30]([C:14](=[O:4])[N:21]([C:26]([H:46])([H:47])[H:48])[H:38])([C@:31]([O:9][H:33])([C:29]([H:52])([H:53])[H:54])[H:56])[H:55])[H:39])[C:23]([H:40])([H:41])[H:42]" energy=-54389.594776764716 dipole="-0.19671808183193207 0.6752944588661194 -0.7584392428398132" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 1.91591227 -0.82819122 4.89739704 0 -0.45433560 -0.01880782 0.01079187 0.01760405 -1.13323557 0.74648577 -0.23213348 O 1.79781806 -3.99055672 -5.13042450 0 -0.65850705 -0.01999949 -0.03084734 -0.00526723 -0.21330346 0.05780139 -0.21981828 O -0.03400528 -2.74817300 4.13939476 0 -0.36770096 -0.00060650 0.03923299 0.01848483 -0.54276150 1.03592145 -2.13160753 O 0.30702695 0.20839144 -4.78518629 0 -0.63658535 0.03309194 -0.01767901 0.00397944 -0.24253757 0.06058634 0.10036237 F -0.57265186 -3.75255919 1.65037382 0 -0.21607973 -0.02581580 0.00001533 0.00394085 -0.37049863 1.56069899 0.40122712 F -2.24148893 -2.34557438 1.98532701 0 -0.22736722 -0.00538092 0.00587158 -0.02786272 1.09448910 -0.13773246 -0.17504694 F -0.45470774 -1.70936978 0.86121637 0 -0.23617575 -0.00140841 -0.02709867 0.01440530 -0.20272858 -0.40881488 0.20561132 O -1.57047653 0.48642930 1.95346725 0 -0.58391607 0.03076406 0.04777071 -0.01746472 1.19223571 0.71061110 0.38873082 O -0.26984015 -0.53359884 -2.15812111 0 -0.67290705 -0.06218389 0.01102663 -0.02779801 0.28450057 0.26860505 0.20403054 S 1.17221522 1.63668406 4.62666941 0 -0.12534347 0.05503039 0.05450752 0.03159500 -0.58626765 0.26969069 -0.39891800 C 1.06959093 -0.09711966 4.40337276 0 0.51986533 -0.04765749 0.01738301 0.00852212 2.72803736 -1.60733116 0.97962856 C 1.99513972 -3.59696937 -3.98677945 0 0.81413418 0.00034185 -0.02450821 -0.01939073 0.55983341 -0.79164636 -0.70965666 C -0.24302348 -1.94355440 3.23403049 0 0.39656952 0.01048410 0.05076009 0.02942213 0.49104488 -1.26949191 2.67610788 C 0.46627083 -0.98545343 -5.03172731 0 0.69377309 0.04078085 -0.02239152 0.01319290 0.46041989 0.77314895 0.21071467 C -2.80641818 5.70632219 5.50890923 0 -0.39682573 0.01322397 0.00698237 0.00649968 0.27890426 -1.98251200 -0.97542399 C -2.61434603 4.48659849 4.89618492 0 -0.14807191 -0.00920634 -0.00414853 0.01961615 -0.16754961 2.37769055 1.17937362 C 0.05251774 -0.51377910 3.46451116 0 -0.41100278 -0.06235794 0.03380674 0.01658627 -1.58491325 1.28766096 -1.79492581 C -1.29847670 3.95902967 4.50173187 0 0.13513337 0.04395493 0.02535152 0.02307943 0.18412061 -2.25002885 -1.24810565 C -1.28345919 2.72658038 3.86264873 0 -0.23356579 -0.03884291 -0.02413863 0.04506468 -0.30992469 2.06082988 1.14772677 C -0.56403947 0.56922054 2.88065004 0 0.46183944 0.02518577 -0.04346264 -0.07247510 -0.07373153 -1.71034420 -0.17988563 N 1.06896710 -1.40084100 -6.15074635 0 -0.57416266 0.06652555 -0.04776513 0.03332650 0.11624122 -0.92078537 -0.50451022 N 1.21666312 -2.69507146 -3.39170861 0 -0.58968627 0.03237539 -0.03539206 -0.06912154 -0.84163040 0.96624690 0.59398997 C 3.16227984 -4.12425423 -3.18746996 0 -0.68055153 -0.01293415 -0.00394920 0.01392249 -0.07795449 0.01711293 0.00888867 C -0.06287204 4.77869368 4.80330372 0 -0.45837370 -0.03220990 -0.00394604 -0.03471653 -0.28762507 -0.15603323 -0.01990598 C -0.88524681 -2.45458722 1.91794860 0 0.67184812 -0.03614234 -0.07794663 -0.03836427 -0.21044962 -0.93964958 -0.27242681 C 1.57097149 -0.51460707 -7.19963121 0 -0.17217544 -0.05033451 0.06576992 -0.03127859 -0.20149124 0.18428931 0.47293437 C 0.53109723 2.65660834 2.11971807 0 -0.44326019 -0.00898227 0.03673728 -0.01828730 0.22838610 -0.00957434 -0.45795348 C -0.09623251 1.94126987 3.32597232 0 -0.00989594 0.04007227 -0.00285444 -0.00265125 -0.68813604 0.65566558 0.15408757 C -1.45226061 -2.59504914 -2.02361441 0 -0.51683617 0.01797426 -0.00543023 0.01619728 0.14169259 0.23033190 -0.34983280 C 0.04285406 -2.06316090 -4.01996469 0 -0.13881661 -0.04126088 0.05293538 0.06197529 0.01734899 -0.47192627 -0.13400029 C -0.91641921 -1.50296032 -2.95125270 0 0.25035411 0.02491565 0.06165573 0.03823657 0.04397175 -0.34867725 0.12374294 H -1.34054899 -0.13651735 1.23654354 0 0.48527783 -0.00709461 -0.01096445 0.00029368 -0.16446219 0.33612752 0.60183012 H -0.00172470 0.16319749 -2.77668738 0 0.46950120 0.00784297 -0.00724413 0.00370318 -0.01004100 -0.08331177 0.02629238 H -3.80438662 6.04061556 5.77588177 0 0.17466408 0.00589529 0.00564961 -0.02530246 0.18356816 -0.12636104 -0.08388600 H -1.98764515 6.37612534 5.75240421 0 0.17465997 0.01419282 0.00496563 0.02088668 -0.08800276 -0.18443690 -0.08273055 H -3.49836087 3.88671517 4.69637442 0 0.15087526 -0.01214989 -0.00304033 -0.02477137 0.26358670 -0.04388281 -0.05688935 H -2.25457549 2.26253796 3.71325755 0 0.15701061 -0.01253655 -0.00475378 -0.02477344 0.15157545 0.02697369 -0.01792452 H 1.24695110 -2.39722633 -6.23572397 0 0.39130405 -0.01832635 -0.00203632 0.00622043 -0.07178890 0.19052349 0.12843910 H 1.44284713 -2.40553093 -2.45151305 0 0.37836829 0.00544835 0.01691603 0.00248700 -0.09288001 0.12334178 -0.20299388 H 3.79961586 -3.29529762 -2.88447475 0 0.18522756 0.01686884 0.00343383 0.01419827 0.02918128 -0.07282525 0.13859048 H 3.73250270 -4.81451035 -3.80820179 0 0.20983095 -0.01349663 -0.01501373 0.00916923 -0.15091404 0.14317715 0.10426795 H 2.79007292 -4.64719534 -2.30815244 0 0.18717933 -0.01310931 0.01613847 -0.00834619 0.14046852 0.04059004 0.09011674 H 0.01208353 4.95346785 5.88021612 0 0.16247766 -0.00075848 0.02545548 -0.00227321 -0.02329121 0.06629584 -0.16501297 H -0.12684643 5.74431944 4.29363346 0 0.15403822 0.02045988 -0.01414710 -0.00652846 0.00455997 -0.08120795 0.14980969 H 0.85945809 4.29767561 4.48442602 0 0.17776367 -0.01737008 -0.00635332 0.01956453 -0.14606528 -0.00962093 0.01732919 H 2.28434253 0.19433244 -6.77449608 0 0.12095787 0.01717090 0.01824351 0.01715572 -0.10022265 -0.01935752 -0.11326753 H 0.74248570 0.04420520 -7.63856554 0 0.12149145 0.01302785 -0.00630505 -0.02676384 0.15573791 -0.00063038 0.01452749 H 2.06621790 -1.09664285 -7.97813845 0 0.12399669 -0.01837015 -0.02061255 0.01363978 -0.15417856 -0.02995493 0.25278494 H 1.34307766 2.05445647 1.70067847 0 0.15825592 -0.01585252 -0.00587752 0.01917160 -0.11804377 0.08686969 0.08559991 H 0.94253421 3.62826562 2.39935160 0 0.17144223 0.02197456 0.00918734 0.00756389 -0.15097666 -0.21391837 0.05599760 H -0.21946205 2.81869936 1.33954728 0 0.16394687 0.00324909 -0.01541295 -0.02021256 0.08907760 -0.06750425 0.23016800 H -2.17139912 -2.15923643 -1.33071840 0 0.15774377 0.01303082 0.01274644 -0.01456233 0.09743924 -0.05589171 -0.03995022 H -1.95414960 -3.36292171 -2.61148095 0 0.15503496 -0.01545503 -0.01432959 -0.01029515 0.02497956 -0.01371888 0.07259897 H -0.64095122 -3.05111814 -1.45757723 0 0.15048696 -0.00696879 0.01068445 0.01830284 -0.11412933 -0.00347238 -0.01583922 H -0.50247002 -2.82404590 -4.57832909 0 0.14728515 -0.02109005 -0.01074837 -0.01349685 0.12209909 -0.17197987 0.03347046 H -1.76302993 -1.03476751 -3.45445704 0 0.07979967 0.01618569 -0.01002262 -0.02698457 0.03239954 -0.08651173 -0.27088654 65 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([N:21]([C@@:33]([C:9](=[O:3])[N:20]([C:24]([H:47])([H:48])[H:49])[H:39])([C:32]([C:25]([S:6][C:22]([H:41])([H:42])[H:43])([H:50])[H:51])([H:63])[H:64])[H:65])[H:40])[C:23]([H:44])([H:45])[H:46].[O:2]=[C:8]([N:19]([C:10]1=[N:4][O:5][C:11]2=[C:12]1[C:27]([H:54])([H:55])[C:31]([H:61])([H:62])[C:30]([H:59])([H:60])[C:26]2([H:52])[H:53])[H:38])[C:29]1([H:58])[c:18]2[c:16]([H:37])[c:14]([H:35])[c:13]([H:34])[c:15]([H:36])[c:17]2[C:28]1([H:56])[H:57]" energy=-50420.98083936806 dipole="1.3077397346496582 1.0455234050750732 0.3586738705635071" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.40137154 -2.65208340 6.26580048 0 -0.59951073 0.00010464 0.01707750 -0.04309188 0.02676484 0.51925540 -0.02601661 O -1.56860447 -1.84536791 -4.66429043 0 -0.52742594 -0.04058476 -0.00816175 0.02761319 -0.03781287 1.27595675 0.32504883 O -0.63585138 0.80504078 7.36713028 0 -0.60381734 0.00840895 -0.00070211 -0.03819530 0.24050766 -0.09938619 -0.74811745 N 0.91247904 -1.13636529 -3.50942707 0 -0.34532517 0.03489127 0.03889140 0.07641383 -0.05119849 -0.71864706 -0.33206400 O 2.20722294 -0.91181123 -2.95894790 0 -0.12712647 0.00670375 -0.02076419 -0.06488407 -0.98472464 1.27696788 0.18424521 S -0.53338921 0.49492219 1.94225514 0 -0.16824485 -0.03464618 -0.00034963 0.00373349 -0.23316211 0.03103910 0.04477564 C 1.49922395 -2.35542083 5.82154465 0 0.79923391 0.01761672 0.00478311 -0.02587669 -0.90257466 -1.52003670 0.44785300 C -1.94053745 -0.72142982 -4.35971975 0 0.75117683 -0.00676189 0.00595655 0.04064873 -0.19736579 -2.16571045 -0.46604776 C 0.45069659 0.25606489 7.23157692 0 0.65996122 -0.00624608 0.02617748 -0.01840962 -1.30836570 0.28502283 -0.24278480 C 0.20153032 -0.05452902 -3.32789159 0 0.53146785 -0.01543824 -0.03209112 -0.05768195 1.61514628 0.50451249 0.74455017 C 2.20939445 0.34966135 -2.44750929 0 0.30936179 -0.04100893 -0.00832219 0.03653289 -1.10067093 0.44688982 -0.22130769 C 0.99235255 0.93412048 -2.63774633 0 -0.34154528 0.06931192 0.01375426 -0.02766584 0.64875418 0.15603274 0.32329732 C -4.74225569 0.07281608 -8.57722855 0 -0.13830739 -0.00037341 0.01517471 0.00995620 0.27196482 -0.02595804 0.72491229 C -3.85792470 1.12905204 -8.23146725 0 -0.14413172 -0.01503581 0.01201469 -0.00189951 -0.11413313 -0.48875624 0.55029237 C -5.07188034 -0.93061161 -7.64079237 0 -0.18727323 -0.00123681 -0.00102585 0.00559249 0.24122530 0.68733793 -0.35781467 C -3.28001642 1.20077157 -6.94461489 0 -0.19154158 -0.00448063 -0.00602829 0.00090284 -0.35455471 -0.18482259 -0.61705118 C -4.48127079 -0.79833364 -6.39063358 0 0.08642717 -0.02531877 0.00051429 -0.01369982 -1.73872125 -1.65695167 -1.36456048 C -3.64398766 0.18647331 -6.06651258 0 0.06788394 0.01189389 0.01755919 0.02097601 1.68360174 2.37574339 -0.41917595 N -1.11471987 0.17473285 -3.70426464 0 -0.65490383 -0.03056486 -0.00328717 0.04707596 -0.58936346 -0.05984454 -0.31431508 N 1.07364428 -0.15059242 8.34629631 0 -0.55804032 -0.03359395 -0.00608027 0.05991483 1.36703467 -0.41195199 0.57219356 N 1.89617848 -1.10205317 5.59199047 0 -0.61617833 0.05044188 0.00913567 -0.05940104 0.38646787 1.49092782 0.17080811 C 0.30317071 -0.38193703 0.59461284 0 -0.45474419 0.01575917 0.02007433 -0.02443955 0.11801694 -0.11759055 0.32525733 C 2.50701809 -3.43778777 5.51516676 0 -0.69700921 -0.02129985 -0.00228995 -0.00040737 0.00052848 0.01844868 -0.04834428 C 2.43072438 -0.66596907 8.52673721 0 -0.17970146 0.02826490 -0.01450483 -0.08034199 -0.45663318 -0.11067671 -0.22881779 C 0.64366782 0.19031639 3.28645587 0 -0.23662816 0.01114669 0.01414149 -0.04123389 0.45086899 -0.25942972 0.37781578 C 3.36271954 1.01454437 -1.74732280 0 -0.31329644 0.02998286 -0.00292259 -0.02463725 0.26019293 -0.57312679 -0.27766120 C 0.66667444 2.32527852 -2.15148354 0 -0.15570959 -0.03299270 0.00993575 0.04304651 -0.12264954 -0.25172174 -0.09631155 C -4.40270758 -1.47614419 -5.06405592 0 -0.24708028 0.02305509 0.00053759 0.01643602 0.20458497 -0.55811226 0.58947492 C -3.38340664 -0.31063440 -4.67450094 0 -0.30344701 -0.01700058 -0.01354104 -0.02915633 0.14761046 0.14477418 0.95598739 C 3.12770653 2.52183604 -1.56384897 0 -0.18890809 -0.03472947 -0.00264466 -0.03070378 -0.39836764 -0.05883757 -0.06697628 C 1.68971908 2.80912089 -1.10931456 0 -0.23543850 -0.02817214 -0.03456634 0.00786971 0.10362767 -0.00031505 -0.16581096 C 0.03011834 0.26188746 4.69072485 0 -0.25522658 -0.00995172 -0.02152467 0.02856885 -0.46859509 0.12492982 -0.09707150 C 1.07742834 0.10525354 5.81631470 0 0.00710929 -0.06773830 -0.03486295 0.01640214 0.05593902 -0.30437908 -0.36900172 H -5.16758251 0.03324390 -9.57532120 0 0.13931894 -0.00173605 -0.02662382 -0.01153361 0.11240262 0.05658131 0.15960525 H -3.61501479 1.88749790 -8.96927738 0 0.13882472 0.02020419 -0.01963423 0.00694042 -0.07214068 -0.15530463 0.10411724 H -5.73813152 -1.75393438 -7.87839079 0 0.14719421 -0.02190786 -0.00550517 -0.01659755 0.09973834 0.19493866 -0.07384881 H -2.58885741 1.98922908 -6.66437817 0 0.13943340 0.01994970 0.00600697 0.01794480 -0.11642957 -0.06478298 -0.16626324 H -1.49962616 1.08388448 -3.49005437 0 0.37925759 0.01631447 0.00312883 -0.00601508 0.24500601 -0.21762152 0.02111716 H 0.51032072 -0.03923797 9.17579937 0 0.37192151 0.00106590 0.01436393 -0.01045553 0.03724786 0.07200118 -0.23681137 H 2.82289934 -0.97386688 5.22379732 0 0.35671681 0.00190596 -0.00733216 0.01669817 -0.12167028 0.04406134 0.05446501 H -0.25936219 -0.24493124 -0.32854918 0 0.20115072 0.00488425 -0.02042291 -0.01505627 0.04989406 0.06529130 0.18158643 H 1.31171668 0.00797864 0.46641731 0 0.16189675 0.01217224 0.00001009 0.02171418 -0.07486463 -0.03834576 -0.11639625 H 0.35284212 -1.44708776 0.82217371 0 0.17018832 -0.02374229 0.00941222 -0.00413986 0.00347200 0.08746678 -0.08194564 H 2.77036405 -3.39743137 4.46035242 0 0.18255715 -0.00125228 -0.02163047 0.00182525 0.19834451 -0.07017469 -0.00453246 H 2.06372499 -4.40709257 5.74183655 0 0.21571085 -0.01760688 0.00533757 -0.01210983 0.05654730 0.23718293 -0.04290491 H 3.39306164 -3.29214215 6.12912369 0 0.17772380 0.00110353 0.01436530 0.01605460 0.15688393 -0.05772870 -0.10805215 H 2.44009352 -1.74482405 8.36056232 0 0.11661500 -0.02959665 -0.00661752 -0.00949664 0.22544800 0.05764485 -0.00147907 H 2.75943661 -0.47091722 9.54901314 0 0.12176182 0.00668381 0.02911689 0.00538910 -0.10029153 0.04879477 -0.18294980 H 3.12297463 -0.17799999 7.83909225 0 0.11164591 0.01637938 -0.02067136 0.01352702 -0.06873096 -0.10343550 0.13863824 H 1.45388782 0.91592431 3.20944715 0 0.12245472 0.02362730 -0.00290086 0.01166177 0.11177285 -0.02546749 -0.05790757 H 1.06096172 -0.80693048 3.14682698 0 0.14883442 -0.02676201 -0.00218374 0.00138398 0.02292831 0.05865474 -0.14183682 H 3.49909425 0.54004800 -0.77124470 0 0.13352749 -0.00806723 0.02344275 0.00058941 0.08052257 -0.01613154 -0.08942566 H 4.27654028 0.85755074 -2.32774186 0 0.14896396 0.00011107 -0.01711677 0.01997758 -0.05861827 -0.09758047 0.18543003 H 0.65846151 3.00884795 -3.00693941 0 0.10839171 0.01475311 -0.02227844 0.00852521 -0.08439001 0.03321696 0.13187422 H -0.33135632 2.33671045 -1.70166230 0 0.10855375 -0.00312715 0.02024432 -0.02071394 0.05874905 0.08907668 -0.08361024 H -3.98930240 -2.48968744 -5.10098076 0 0.15478626 -0.02433029 -0.00483975 0.01512460 0.08287031 0.38512218 0.22553529 H -5.33835173 -1.47699714 -4.49678707 0 0.12647839 0.00357658 0.01163197 -0.02423247 0.26638451 0.06189843 0.05076518 H -3.77426815 0.35242841 -3.89930773 0 0.13293678 0.01325072 0.01491599 -0.01536290 0.02080312 -0.03354475 0.02363569 H 3.31108451 3.03608251 -2.51351500 0 0.11849061 0.00854502 -0.02499668 -0.00126842 -0.00026284 -0.07040368 0.13799874 H 3.83690095 2.91715288 -0.82957625 0 0.11782703 0.00708966 0.02181299 0.01483166 -0.08855069 -0.11745718 -0.19145484 H 1.50445700 2.30914402 -0.15342298 0 0.14029703 -0.01730925 0.02083841 -0.00527842 -0.02945514 0.06397926 -0.11798503 H 1.56134653 3.88431764 -0.94914526 0 0.11994721 0.02668341 -0.00095184 -0.00185265 -0.01452155 -0.21339712 0.02299826 H -0.72468054 -0.52035278 4.78591537 0 0.16793238 -0.02178791 0.00044012 -0.01606413 0.05075222 0.15975720 0.10589647 H -0.46430001 1.22860396 4.79681921 0 0.15973771 0.02421602 -0.00102868 -0.01105580 -0.03885023 -0.18028092 0.23279156 H 1.75417399 0.95396692 5.72408247 0 0.11683974 0.02532296 -0.00642192 0.01388253 0.22802128 -0.02950142 0.04181954 59 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]1[C:11](=[C:12]([c:19]2[c:16]([H:37])[c:14]([H:35])[c:18]([O:5][H:33])[c:15]([H:36])[c:17]2[H:38])[H:34])[S:6][C:10](=[N:4][H:32])[N:21]1[H:41].[O:2]=[C:8]([N:24]([C@@:31]([C:9](=[O:3])[N:22]([C:27]([H:50])([H:51])[H:52])[H:42])([C:30]([C:29]([C:28]([N:23]([C:13]([N:20]([H:39])[H:40])=[N+:25]([H:45])[H:46])[H:43])([H:53])[H:54])([H:55])[H:56])([H:57])[H:58])[H:59])[H:44])[C:26]([H:47])([H:48])[H:49]" energy=-49637.05847939873 dipole="-2.699613571166992 1.439185380935669 -0.5715547204017639" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -1.15336192 -3.58923340 2.92115831 0 -0.57690382 -0.04171229 0.02603187 -0.01268788 0.42424002 -0.91127491 -0.77332348 O 3.04615402 4.63978195 -0.18901090 0 -0.63788313 0.04035019 -0.02066284 -0.00556951 -0.25142381 -0.02520571 -0.29232982 O 0.71665627 1.21218622 -1.97804117 0 -0.61912781 -0.03348615 -0.01624933 -0.00321244 -0.43639010 0.04109241 0.15778317 N -0.98093385 0.79229301 2.34664679 0 -0.85836536 0.00392443 0.01627020 0.00232898 -0.08332508 -0.82480586 -0.09950004 O 0.97293633 -9.14491177 0.42576015 0 -0.58223826 0.02711433 -0.05109216 0.00446476 -0.06596076 0.14358065 0.03814292 S -0.03451602 -0.92068851 0.42560956 0 -0.16319238 -0.07601186 -0.07680525 0.07213160 -0.16264427 0.36543345 0.04998618 C -0.91458672 -2.65838385 2.17840767 0 0.77232319 0.00031897 0.01813146 -0.01873716 -0.50874352 -1.90777814 1.98781562 C 3.10901999 3.82168794 0.71858722 0 0.81244242 0.01054786 -0.02043638 -0.02190210 0.67073131 1.01860559 -0.08449774 C 1.40623617 2.08851600 -1.46276629 0 0.66654235 -0.01961578 -0.04163738 0.00212163 0.11927518 -0.46950790 -0.44030759 C -0.85556012 -0.41118148 1.88813853 0 0.55140984 -0.00897119 0.05245135 -0.03155651 0.06399449 3.64656043 0.84734625 C -0.15382615 -2.59372067 0.92422867 0 -0.24829008 0.00280192 -0.00149048 0.00609412 1.04526222 -1.43261981 -1.73454309 C 0.43544939 -3.53343868 0.09706235 0 0.00456139 -0.01424483 0.01046773 0.00145888 -1.03078461 0.42169657 1.64831853 C -4.44314432 2.17852521 -1.07614458 0 1.00880039 0.00760118 0.00395098 -0.00862723 1.22741461 -0.33210793 0.02313721 C 0.87767738 -7.13718462 -0.85092258 0 -0.29624510 0.00785602 -0.00675025 0.00122098 -0.07821992 0.34370676 -0.42240909 C 0.66607523 -7.05033302 1.54370725 0 -0.36718154 0.02245872 0.01386001 -0.00838838 0.00531586 0.87632054 -0.09388772 C 0.73387021 -5.74898434 -0.91841948 0 -0.09947396 -0.01408171 0.00837693 -0.00165494 0.07856223 -0.78055370 0.27051678 C 0.54395485 -5.65999460 1.48282015 0 -0.04137897 -0.01140065 -0.01407385 -0.00774770 0.11621145 -0.65030271 0.05085034 C 0.83337772 -7.79012156 0.37646189 0 0.45779285 -0.06741740 -0.01081114 0.00892296 -0.06517863 -0.13510726 0.46591315 C 0.54405969 -4.98972654 0.24712057 0 -0.04373777 0.00111467 0.00860307 -0.01086717 0.12516561 0.25330365 0.06114439 N -4.79355192 3.18885660 -0.33149844 0 -0.92167783 0.00850588 0.00370643 -0.00478625 0.19579908 1.23203969 1.18615079 N -1.36371040 -1.44292271 2.60533452 0 -0.60471123 0.02356238 -0.00280090 -0.00955200 0.42413175 0.58409297 -1.09657109 N 2.41944957 2.68084407 -2.09832740 0 -0.56156731 -0.02776192 -0.08075192 0.01477032 0.40803570 0.35449365 0.21261241 N -3.19888973 1.73980117 -1.12628329 0 -0.63200372 0.02889076 0.04050333 0.06592227 0.53541100 -0.21712644 0.10088031 N 2.23715520 2.81566048 0.86481291 0 -0.63631654 -0.00028933 -0.05395779 -0.05916791 -0.69032598 -1.04725993 0.03783519 N -5.37090874 1.60181868 -1.78635454 0 -0.94131690 -0.00290486 -0.00680749 -0.01479009 -1.13442075 -1.03444242 -1.25701916 C 4.21739340 3.91103792 1.74146223 0 -0.68010926 0.01523047 0.00579064 0.01725288 -0.11636556 0.02829478 0.03821510 C 2.86948681 2.38575459 -3.46007490 0 -0.16859400 0.01648001 0.08175571 -0.02796173 -0.24895859 -0.11222972 0.12156936 C -2.08401108 2.10897183 -0.23562662 0 -0.01883126 0.00391766 -0.05665021 -0.04157581 0.30568996 0.62057811 -0.20218024 C -1.30298889 3.34691429 -0.69585824 0 -0.29702768 -0.01008865 0.02031941 0.02566078 0.16718155 -0.21979718 -0.09315505 C -0.00036407 3.58356404 0.10081857 0 -0.28331867 -0.02325553 -0.02177147 -0.00841544 -0.27027050 0.15822615 -0.40825447 C 1.08352387 2.48120356 -0.00747646 0 -0.01532172 0.04581101 0.04215690 0.04236037 0.30856746 0.86902416 0.25151375 H -0.53721142 1.55597913 1.84511602 0 0.36913976 0.01526195 -0.00253496 0.00460763 -0.01221878 -0.68054128 -0.09474535 H 0.89276475 -9.45766640 1.34039891 0 0.45399347 -0.00654512 0.01082032 -0.00077218 0.05176521 0.24763763 -0.47669601 H 0.87671071 -3.13411450 -0.81242442 0 0.16117007 0.01424515 -0.02432523 0.01311180 -0.08865071 -0.04755008 0.06633075 H 1.01873589 -7.72255564 -1.75387716 0 0.17787872 -0.01507568 -0.02183301 0.00358875 -0.01796505 0.10753075 0.16417511 H 0.65538847 -7.54364300 2.51001787 0 0.16660507 -0.00517342 0.02562289 -0.00149624 0.03083105 0.04367318 -0.11388114 H 0.76684898 -5.26788235 -1.89193332 0 0.13810842 0.00941073 -0.02799182 0.00120083 0.00533466 -0.03815759 0.20012887 H 0.50012434 -5.13117170 2.42491555 0 0.16588545 0.01404179 0.02904896 -0.00406220 -0.21417972 0.12542473 -0.28363764 H -5.74460173 3.50626421 -0.30597100 0 0.44491395 0.00593132 0.00102463 -0.01391813 0.08119227 0.09683376 0.17826708 H -4.09181499 3.64332032 0.22450072 0 0.44680983 0.00689834 0.00806345 0.01090215 -0.22239776 0.20380656 0.07305937 H -1.64179111 -1.32286966 3.57089400 0 0.42937633 0.00272359 0.01585164 -0.00413751 -0.03792123 -0.01055880 -0.28380114 H 2.88186765 3.43582010 -1.60208786 0 0.39804757 0.01458339 0.00789161 0.00925010 -0.13096257 0.00100000 -0.15713570 H -3.00121641 1.00469720 -1.78651881 0 0.40052351 -0.01280778 -0.01079004 0.00899614 0.00889327 0.04904971 0.08347253 H 2.41630006 2.20392609 1.64827299 1 0.37725747 -0.01074038 0.01449900 0.00419383 -0.19013721 -0.01549102 -0.27967927 H -6.31659603 1.93540585 -1.74921203 0 0.44427010 0.00395281 0.00001708 -0.01435286 -0.01128362 -0.15841502 -0.21042615 H -5.14556074 0.81012529 -2.36310244 0 0.44393131 -0.01202063 -0.00895796 0.00216516 -0.26748043 0.03877866 0.00721501 H 4.80849123 4.80547333 1.54544497 0 0.21914120 0.01901840 -0.00594079 0.01073940 -0.16668080 -0.19364990 -0.01368683 H 3.79281640 3.97490788 2.74168968 0 0.18761897 0.00512691 0.02061542 -0.00811229 0.12305506 -0.10611673 0.07494546 H 4.85741472 3.03375292 1.66422856 0 0.19276918 -0.01633913 -0.00330595 0.01573190 0.00484340 -0.01117951 0.13533740 H 2.38619423 1.48457932 -3.84421587 0 0.13928671 -0.02621503 -0.00735808 -0.01573784 0.01825938 0.22929674 0.26039988 H 3.95017719 2.23286247 -3.46703577 0 0.12090871 -0.00419339 0.00347393 0.03044756 -0.15460385 0.04426247 0.05576715 H 2.62888265 3.22267795 -4.11775923 0 0.11573342 0.02570714 -0.01430305 -0.00878668 0.03149899 -0.10393183 0.02628476 H -2.44707680 2.26238227 0.78271365 0 0.12253312 0.00387895 0.03191430 -0.00604676 -0.09105008 -0.28190416 -0.12934771 H -1.40011799 1.26753843 -0.23929134 0 0.17270267 -0.02314548 -0.00308923 0.02364754 -0.29939893 -0.11665940 -0.01145617 H -1.94015884 4.22473812 -0.58492297 0 0.11785909 0.02256460 0.00491529 -0.00967848 0.11703112 0.13242406 -0.07042503 H -1.06082523 3.24711514 -1.75454402 0 0.15984160 -0.00498676 -0.02362716 0.01166831 -0.08782180 -0.03129334 0.05062084 H 0.42523393 4.52418184 -0.25250816 0 0.17300054 0.02176749 -0.01230791 0.01174844 0.03320415 -0.11311016 0.14357728 H -0.25827077 3.72093296 1.15254140 0 0.13182208 0.00371480 0.02416666 -0.00728756 0.18474251 -0.04105569 0.04385216 H 0.66516745 1.57663226 0.40333891 0 0.15015407 -0.02798758 0.00847181 -0.01092583 0.21809299 -0.22705470 0.00964008 47 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:8]([O:7][C:22]([H:36])([H:37])[H:38])[C:12](=[C:13]([c:19]1[c:16]([H:32])[c:14]([H:30])[c:18]([O:6][H:27])[c:15]([H:31])[c:17]1[H:33])[H:29])[H:28].[O:2]=[C:9]([N:21]([C@@:26]([C:11](=[O:4])[N:20]([C:24]([H:42])([H:43])[H:44])[H:34])([C:25]([C:10](=[O:3])[O-:5])([H:45])[H:46])[H:47])[H:35])[C:23]([H:39])([H:40])[H:41]" energy=-35307.950102741655 dipole="-1.0009093284606934 0.44078528881073 0.14347539842128754" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -7.46985197 1.23701108 -3.36018729 0 -0.59951764 -0.03234268 -0.04434558 -0.01042114 -0.40455899 1.47759306 1.15399170 O 4.73221111 -2.95956039 0.44359699 0 -0.69057602 -0.03605822 -0.01304719 -0.00791000 -0.22322255 -0.43011785 -0.16624269 O 1.15408874 1.33452535 1.56056452 0 -0.80635405 0.01566981 0.01993890 -0.03016496 -0.07113159 0.36470833 0.29950285 O 5.25458479 0.82273877 3.46166611 0 -0.66543525 -0.00324976 0.02972983 0.01203098 0.43651226 0.11147049 -0.10735670 O 1.51360142 0.06213384 -0.21513127 0 -0.82468331 -0.01116228 -0.01595164 -0.02906726 0.39763597 -0.30651596 -0.63792318 O -0.10411918 -2.72620821 -2.33173800 0 -0.61615336 -0.02393500 -0.03041762 -0.04393802 -0.07889858 0.27012500 0.13455498 O -7.18635654 2.74574828 -1.67989886 0 -0.39021856 0.01045803 0.04367726 0.01966577 -0.21010223 -0.39441559 -0.11973906 C -6.78836536 1.69877660 -2.45454431 0 0.82646948 0.03165053 0.00126774 -0.03259682 0.00301437 -1.77175617 -1.55592787 C 5.01282644 -1.85132051 0.87660044 0 0.83095336 -0.00874728 -0.00716541 -0.01581006 0.87939668 -0.97191525 -0.05200487 C 1.86584139 0.92667270 0.61849296 0 0.92780691 -0.00846638 -0.00451798 -0.03532322 -0.76335454 -0.33184069 0.22983973 C 4.22722769 0.64252901 2.81389356 0 0.67461228 0.00242949 0.04911208 0.00578713 0.46481279 -0.16290483 0.69707251 C -5.46787977 1.07544804 -2.26182461 0 -0.50271726 0.00752946 -0.01001700 0.02558006 1.02009118 -1.43233049 0.09768522 C -5.13568735 -0.17473681 -2.75748539 0 0.02081106 0.00266880 -0.00096382 0.01836819 -0.27760607 2.06361461 0.79992217 C -2.34937310 -2.68479967 -3.17788577 0 -0.31951413 -0.00063087 -0.00477961 -0.01157899 -0.26739678 -0.00912818 -0.11724184 C -1.53787172 -0.91461247 -1.76273549 0 -0.36902937 0.01499795 0.00240007 -0.01752225 -0.73141766 0.75059402 0.17088652 C -3.59161782 -2.04320741 -3.27104926 0 -0.11524031 0.00015146 0.00483863 0.01691691 0.75958806 0.03700742 0.33582389 C -2.77265954 -0.26821172 -1.85295105 0 -0.05323738 -0.00927451 -0.00498320 0.00382452 0.56024802 -0.61338586 -0.17806101 C -1.32075298 -2.11803102 -2.42641807 0 0.46665064 -0.03983147 -0.00199666 0.05660657 0.18587995 0.19971679 0.18481229 C -3.82013559 -0.82137173 -2.61390710 0 -0.03337184 0.00806861 0.00229077 0.00292627 -0.26838559 0.05376814 -0.06483187 N 3.04428911 0.48278603 3.42194700 0 -0.56475437 0.01015163 0.08390965 0.00623088 -0.67947769 -0.19196624 -0.35087898 N 4.14435863 -0.84619451 0.79731697 0 -0.63924009 0.06625547 0.02156349 0.00911781 -0.65996784 1.34918594 0.18391591 C -6.61891747 2.87511206 -0.36888066 0 -0.10829253 -0.00133195 -0.08601174 -0.04090294 0.42318723 -0.09410395 0.15334690 C 6.38027000 -1.62112308 1.48650205 0 -0.68112212 -0.00055203 -0.00264657 0.00124279 -0.23362802 0.11126171 0.03824463 C 2.82339430 0.49641097 4.86639977 0 -0.17238460 -0.00329049 -0.09402987 0.01844660 0.35915688 0.08116399 -0.52411252 C 3.30405283 1.45247364 0.55128968 0 -0.56401557 -0.01970959 0.01216781 0.02349247 0.17943451 0.13663268 -0.29946053 C 4.31198692 0.53609675 1.27264702 0 0.05231879 -0.05224045 -0.04993372 -0.02804693 -0.45983189 -0.14915107 -0.19871461 H 0.48175108 -2.17608261 -1.77337444 0 0.48904356 0.00635476 0.00691517 0.00841177 -0.40472373 -0.33573270 -0.35528800 H -4.72854853 1.64186990 -1.71546698 0 0.17491555 0.01044195 0.00952746 0.01735389 0.08904248 -0.09977944 0.06808691 H -5.89671850 -0.71607274 -3.31475830 0 0.14380592 -0.01156307 -0.01634638 -0.02365423 0.09941808 0.11711877 0.12380860 H -2.16863084 -3.62555003 -3.68642354 0 0.16231608 -0.02183228 -0.01123502 0.00548249 -0.05393780 0.12783998 0.05309341 H -0.74402255 -0.46916071 -1.16690922 0 0.21434923 0.01500791 0.01597301 0.01820520 0.00077874 -0.07477387 -0.04830949 H -4.37653732 -2.50058532 -3.86568642 0 0.12974037 -0.01358693 -0.01621935 -0.01882976 0.07673188 0.12065538 0.11247145 H -2.88225961 0.66619658 -1.31467319 0 0.13455480 0.02466689 0.01618371 0.00118219 -0.11488276 -0.15091506 -0.11436411 H 2.21778703 0.45966819 2.82525039 0 0.40749839 0.00265295 -0.01044083 -0.01549895 0.04740058 0.27075952 0.19006722 H 3.25547886 -1.05977833 0.35405514 0 0.40670142 -0.00149226 -0.00765722 -0.01455558 0.02507073 0.10293237 0.03480609 H -5.60851288 3.29335809 -0.42117921 0 0.09889109 0.01354236 -0.00607708 0.02875384 -0.16762213 -0.09839821 0.00120061 H -6.58159494 1.90911245 0.14668541 0 0.11012413 -0.03078634 0.01192990 -0.00019257 0.00685868 0.17611158 -0.19807224 H -7.23441648 3.55424047 0.22849534 0 0.11483578 0.02012434 0.01460589 -0.01967022 -0.05754719 -0.14384745 -0.46585658 H 6.86807060 -0.78896374 0.98535889 -1 0.16890472 0.01504525 -0.01139286 0.00760171 0.11155478 0.13282163 0.20413187 H 6.97793484 -2.52188611 1.36522698 0 0.18299028 -0.01912541 -0.00378127 0.00767380 -0.18835613 0.06427493 -0.07641625 H 6.26644278 -1.40176427 2.54558349 0 0.20393321 0.00555280 0.02167883 -0.00559385 0.16218445 0.24244547 -0.02123149 H 3.65849447 0.98049992 5.37564802 0 0.12313887 0.01373414 0.00646075 0.02661085 -0.07934602 -0.10927544 -0.18827276 H 1.90706933 1.04683149 5.08412361 0 0.10929699 0.01676880 -0.00189344 -0.02524919 0.07020891 -0.09182232 -0.07491381 H 2.72772264 -0.52693361 5.23051548 0 0.09523011 -0.02972394 0.00010463 -0.00015950 -0.01242031 0.04987455 0.14074211 H 3.59757805 1.53392780 -0.49697176 0 0.15996999 -0.00303619 -0.02039456 0.00298172 0.02539102 -0.15535890 0.07448747 H 3.35373616 2.45337224 0.98456222 0 0.16794415 0.01783118 0.01140408 -0.00279509 -0.00674917 -0.19183144 0.09564017 H 5.30402994 0.88861459 0.99365795 0 0.11781458 0.00919245 -0.01083604 0.02406028 0.03076194 -0.10432060 0.33725557 44 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[Cl:3][C:18]([C:20]([Cl:4])([C:19]([O:5][H:23])([H:39])[H:40])[H:41])([H:37])[H:38].[O:1]=[C:6]([N:15]([C@@:22]([C:7](=[O:2])[N:14]([C:17]([H:34])([H:35])[H:36])[H:29])([C:21]([c:13]1[c:11]([H:27])[c:9]([H:25])[c:8]([H:24])[c:10]([H:26])[c:12]1[H:28])([H:42])[H:43])[H:44])[H:30])[C:16]([H:31])([H:32])[H:33]" energy=-50101.866300211674 dipole="-0.8247602581977844 -0.6603913903236389 0.7277994751930237" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 4.68795300 -1.62232924 0.85938197 0 -0.60781413 0.02239068 -0.00482959 0.03916965 -0.27885881 0.37338758 0.09871583 O 4.06166410 1.89579344 2.27117372 0 -0.62391049 0.03105734 -0.00714892 0.02637586 -0.46416336 -0.21695462 -0.40652925 Cl -6.47843122 -0.12268313 -1.28615594 0 -0.18465135 -0.03802792 0.02141457 -0.05341333 0.23927580 0.06752806 0.00467465 Cl -3.79225373 2.97674990 -2.64363265 0 -0.21496499 0.06685055 0.04273207 0.02476712 -0.06423936 -0.00231119 0.10999850 O -4.30717564 1.35796249 -5.04767990 0 -0.63373858 -0.04557947 0.02779693 -0.04438309 -0.12370849 -0.29487082 0.04389894 C 3.55659628 -2.04028106 1.05160964 0 0.79433143 0.02703935 -0.00326311 0.01170921 1.64120829 -0.76351404 -0.44464618 C 3.53475022 0.81490183 2.50678730 0 0.66663349 0.00846846 0.02277841 0.02281067 0.50852776 0.82949591 -0.55526143 C -1.03847897 0.39090085 -2.14562225 0 -0.15789446 0.00143112 0.01265946 0.01260046 0.40774301 0.07198057 0.75399792 C -0.99232185 -0.69185072 -1.25044990 0 -0.13863336 0.01255110 0.00448541 0.01591959 0.40640801 0.74013793 0.19480592 C -0.42308098 1.60765970 -1.80888569 0 -0.09614812 -0.00955553 0.01279946 -0.00369614 0.15959638 -0.68661457 0.55619359 C -0.30549726 -0.56505513 -0.02921414 0 -0.19550487 0.00205663 -0.01181195 -0.00389046 -0.07739656 0.86053920 -0.82980269 C 0.27306041 1.73016691 -0.59417385 0 -0.19882368 -0.00745274 -0.00645963 -0.00515914 -0.45333689 -0.82580954 -0.39522552 C 0.34729764 0.64092243 0.29547462 0 0.11068417 -0.00026253 0.00867653 0.01114597 -0.07015337 -0.16302003 -0.26943251 N 3.79950142 0.23033041 3.68441606 0 -0.55343902 -0.06348163 0.01015315 -0.02626692 -0.38690093 -0.88704562 0.93758070 N 2.52845597 -1.25973415 1.37759602 0 -0.59983039 0.07315530 -0.00092788 0.00773588 -0.99642569 1.11696732 0.51179409 C 3.26384354 -3.51647782 0.93277299 0 -0.69248724 -0.01444577 -0.00746602 0.01010841 -0.01160570 0.01296633 0.02394824 C 3.24307752 -0.98658019 4.27372742 0 -0.17760426 0.07045314 -0.03941851 0.03108943 0.21462560 0.13100438 -0.42138618 C -5.06680632 0.97584653 -1.36642075 0 -0.15593471 -0.01810267 -0.02052576 -0.03241182 0.36645257 0.60364991 0.13644524 C -4.57369471 0.65193880 -3.83151746 0 0.07239770 0.04612063 -0.06428019 0.00659447 0.54054779 0.95795560 -0.39802369 C -4.98836899 1.64358616 -2.74073863 0 -0.08298566 0.01964227 0.01351448 0.02382126 -0.52857792 -0.87220258 0.16812205 C 1.16801739 0.76560366 1.56881583 0 -0.32408845 -0.01731734 -0.02440791 0.00812432 -0.21098815 0.20500626 -0.12553313 C 2.59602165 0.20683534 1.43577182 0 -0.00023242 -0.07069153 -0.00315115 -0.03143299 -0.06137339 -0.45071808 -0.06937791 H -3.69142032 2.09549642 -4.88275814 0 0.45713454 0.01070840 0.00028638 0.00607240 -0.46739557 -0.66911048 0.15991509 H -1.53266633 0.28802741 -3.09969282 0 0.14173010 -0.00160654 -0.02634869 -0.01183804 -0.03310920 -0.00055267 0.02252411 H -1.47453868 -1.62494075 -1.50642633 0 0.13933080 -0.02536561 -0.00718383 -0.01197825 0.01309184 0.01106644 0.01451314 H -0.46468997 2.44378328 -2.49325681 0 0.14419752 0.02362881 -0.01835588 -0.00260959 -0.01980854 -0.04439952 0.04429144 H -0.27008730 -1.40250635 0.65014970 0 0.12229489 -0.02172080 0.01459985 -0.00240081 -0.08268131 -0.03836641 0.06522446 H 0.77003860 2.66018224 -0.35531494 0 0.15413465 0.02422499 0.00447845 0.01331406 0.00286731 -0.03639450 0.06754327 H 4.47908878 0.73423570 4.23372078 0 0.36860004 0.00859336 0.00922885 0.01269010 -0.12908910 0.01508696 -0.19622573 H 1.63193643 -1.69214404 1.51079822 0 0.35547116 -0.00665991 0.00054427 -0.01603473 0.08891574 0.06226161 -0.01056654 H 4.19993782 -4.04286337 0.75078273 0 0.21278431 -0.00681626 -0.00401448 0.02058606 -0.18116754 0.12375157 0.03697036 H 2.81504416 -3.87735128 1.85586035 0 0.17300878 -0.00744937 0.01932871 -0.00566656 -0.13361111 -0.15460154 -0.06019426 H 2.58804584 -3.67810631 0.09501398 0 0.18672891 -0.00193287 -0.01936346 -0.01039895 -0.09412644 -0.15075368 0.07211741 H 2.17006946 -1.04781556 4.08695889 0 0.10798369 0.00450579 -0.00837051 -0.02781673 0.16243586 -0.06434195 0.08148068 H 3.74492121 -1.85978401 3.85338807 0 0.11793592 -0.01832813 -0.01765521 0.01927536 -0.19147255 -0.08613515 0.12111634 H 3.41100240 -0.97778106 5.35211611 0 0.12172008 0.00311096 0.02944942 0.00677957 -0.04662858 0.11145955 -0.19958225 H -4.14517403 0.42274803 -1.15696061 0 0.17018688 -0.01540440 0.00340853 0.02537623 -0.34375873 -0.02082559 -0.08400475 H -5.17774200 1.74516332 -0.59533834 0 0.17297529 0.02338585 0.01809598 -0.00564373 -0.13801280 -0.33953977 -0.18672098 H -5.37410259 -0.07814481 -3.99455667 0 0.13291287 -0.01925877 -0.00617906 -0.02625717 0.13968174 0.39675048 -0.14855015 H -3.68335462 0.10000073 -3.52022290 0 0.07917239 -0.01225939 0.00692448 0.02884717 -0.04651125 0.03248745 0.14442436 H -5.96645927 2.06608486 -2.99398923 0 0.18110223 0.00978162 -0.00619425 -0.02621876 0.40675867 0.14818314 0.04623742 H 0.65092236 0.26291993 2.38746786 0 0.12783174 -0.01124643 0.01610084 -0.01292011 0.03245045 -0.01260102 0.07271246 H 1.23102546 1.82340193 1.82854533 0 0.16686288 0.02579552 0.00192419 0.00274470 0.12205076 -0.14820047 0.04027403 H 2.99407315 0.55518639 0.48067781 0 0.16051255 0.00805584 -0.02741483 0.00825350 0.18220697 0.05898223 0.27205303 59 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:11]([O:8][H:34])[c:21]1[c:17]([H:37])[c:19]([H:39])[c:22]([C:29]([C:31]([C:14](=[O:4])[O:9][H:35])([C:30]([C:28]([C:13](=[O:3])[N:23]([O:10][H:36])[H:41])([H:50])[H:51])([H:54])[H:55])[H:56])([H:52])[H:53])[c:20]([H:40])[c:18]1[H:38].[O:2]=[C:12]([N:25]([C@@:33]([C:16](=[O:6])[N:24]([C:27]([H:47])([H:48])[H:49])[H:42])([C:32]([C:15](=[O:5])[O-:7])([H:57])[H:58])[H:59])[H:43])[C:26]([H:44])([H:45])[H:46]" energy=-46139.5956830843 dipole="1.9148356914520264 2.7007999420166016 -0.5007564425468445" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 5.56003284 -0.25888708 -7.92932653 0 -0.62234348 0.05167026 -0.04407533 -0.01609471 0.32433540 -0.92735398 0.53752887 O -3.99227476 -1.18055248 6.89406538 0 -0.63744664 -0.02639381 0.02929531 0.01957108 0.24610235 -0.23584355 -0.01038634 O -1.47754991 -1.70707893 -3.83035421 0 -0.62270427 -0.03387951 -0.00491074 -0.00083855 -0.14477825 0.29606265 0.10826100 O 0.47509372 3.95861602 -1.72374690 0 -0.63102973 0.06250037 -0.02689446 0.01096287 -0.30747297 -0.85508621 0.68054521 O -2.91046214 -2.86133003 2.11912680 0 -0.77579236 -0.03618590 0.00084883 -0.01399912 0.27899086 -0.07381373 0.65248150 O -0.24378385 -2.12788463 5.91899109 0 -0.62423116 -0.01580729 0.01423192 0.02204843 -0.39189419 0.33671269 -0.38136315 O -2.60735846 -0.94783086 1.08454609 0 -0.83658731 0.00170098 -0.03420733 -0.00427251 0.38428041 1.05551279 -0.30996788 O 6.08211708 -1.98098588 -6.56696606 0 -0.63926339 -0.00606899 0.05240463 -0.01607295 -0.28377140 0.44420415 -0.04441954 O 0.03424656 2.10908556 -0.49665883 0 -0.61595756 -0.05666163 -0.01193523 0.00766118 0.26935375 0.18485689 -0.73798001 O -2.90978551 -2.25784922 -1.36695611 0 -0.46379745 0.06984378 -0.06776551 0.03460206 0.48499766 0.59985530 -1.07032228 C 5.48265839 -0.79757941 -6.83645439 0 0.80972302 -0.03496059 -0.01057068 0.02167061 -0.22855397 1.33315635 -1.29566514 C -4.23826981 -0.67316478 5.81015873 0 0.80710953 -0.02582141 0.00837726 0.01636844 -0.70734519 -0.20805888 1.29420412 C -1.68750989 -0.81426978 -3.01738238 0 0.70030522 -0.03698953 -0.00728762 -0.00672573 -0.31070030 -2.20415545 0.43026415 C 0.47664401 2.74512291 -1.60450506 0 0.80634618 -0.00488112 0.04005548 -0.01333213 0.35628164 1.30566204 -0.97762764 C -2.43888021 -1.70979881 2.06429124 0 0.90928894 -0.00929203 -0.02727264 -0.01188865 -0.82282370 -1.05174637 -0.43654358 C -1.10991883 -1.28278947 5.70520878 0 0.68063480 0.00236038 0.03092486 0.03887585 0.29788214 -0.88525772 0.34697157 C 4.14975405 1.14166594 -5.94013739 0 -0.06097828 -0.01955270 0.01449567 -0.00058079 -0.02220519 -0.02934650 0.14920233 C 4.57389402 -0.75136393 -4.50309801 0 -0.07199506 0.01577328 -0.00755214 -0.01167477 -0.10484885 0.24341354 0.04355491 C 3.46116924 1.77546287 -4.89873219 0 -0.22976233 -0.00792515 0.00082042 -0.00106581 0.35803297 -0.61853200 -0.24481934 C 3.88408995 -0.11785178 -3.46597981 0 -0.22963068 -0.00229446 -0.01019238 -0.00018454 0.12375855 0.07168422 -0.52225941 C 4.72720957 -0.13019219 -5.75575495 0 -0.18861209 0.01706396 0.01601021 -0.01970552 -0.39381608 -0.26494479 1.47114289 C 3.32558346 1.15230370 -3.65161967 0 0.15963756 0.00595565 0.00696731 -0.01317838 0.14750548 -0.26540774 0.03728889 N -2.42152143 -1.00622702 -1.85697699 0 -0.41442406 -0.15574752 0.02643636 -0.03383675 0.41701272 1.06044495 0.42704648 N -1.14450228 -0.13248540 6.39057302 0 -0.55062628 -0.00390342 0.06480536 0.04994668 -0.36927992 1.23020732 -0.06254607 N -3.40901446 -0.68917531 4.76986885 0 -0.64304250 -0.06656899 -0.00819955 0.05618518 1.04131508 0.14784718 -0.97930640 C -5.54389524 0.05690144 5.59961843 0 -0.70014846 -0.00278208 0.00899538 -0.01180640 -0.05564640 -0.02393875 -0.09838625 C -0.19252494 0.23968154 7.43215704 0 -0.18703069 -0.02860326 -0.06293898 -0.05824933 -0.18120061 -0.57866454 -0.37805557 C -1.03935432 0.54783505 -3.24113536 0 -0.45543995 0.00431935 0.00336949 0.04353945 -0.49467227 0.20281959 0.80844033 C 2.59507346 1.83383632 -2.51903319 0 -0.27641407 -0.01707426 -0.02579447 -0.02819864 0.18300974 0.16183156 0.01147157 C 0.44309238 0.50019056 -2.83625221 0 -0.17626189 0.03260869 -0.00917859 -0.02626451 0.00762352 0.10793127 -0.02212493 C 1.07244492 1.91267872 -2.75010657 0 -0.26223379 -0.03505769 -0.01556509 0.02303449 -0.46964452 -1.27859616 0.62338388 C -1.59048748 -1.21146047 3.23986173 0 -0.55755156 -0.00857514 0.03161380 -0.01099289 0.14109626 0.19081928 0.40281400 C -2.19136310 -1.50940990 4.62833166 0 0.02406696 0.04518907 -0.03475816 -0.05843549 0.05596681 0.03506549 -0.17414717 H 6.50891781 -2.22966242 -7.39939642 0 0.46270195 -0.00480437 -0.00881353 0.00561283 -0.04927445 -0.01809845 0.14295182 H -0.29401717 2.79724646 0.10074572 0 0.46485832 0.00588388 0.00901393 -0.00509717 0.06772567 -0.12682806 -0.08009384 H -2.94088006 -2.23438120 -0.37288725 0 0.48985639 -0.00246838 0.01329127 -0.00085541 0.44438538 1.05596697 -0.54412991 H 4.24267483 1.64524949 -6.89921808 0 0.14799470 0.01327027 -0.02818261 0.00271846 0.05673271 -0.23423393 0.20257384 H 4.99201727 -1.73931801 -4.32567453 0 0.14842732 -0.02837361 0.00453126 0.01127584 -0.05629895 0.25064796 -0.14402431 H 3.03228760 2.75945306 -5.06325769 0 0.15166751 0.02450974 -0.00395945 -0.01053426 0.07302067 -0.15328768 0.03699236 H 3.78100395 -0.62505007 -2.51076770 0 0.15483400 -0.01469213 0.02297244 -0.00317056 -0.02211745 0.14617378 -0.16784672 H -2.39255261 -0.24691692 -1.17253184 0 0.36183205 0.01409763 0.01805086 0.00052187 -0.23226786 -0.83512962 0.01922501 H -1.93256021 0.46808243 6.21231556 0 0.35127848 0.00925558 -0.00141766 -0.01641710 0.15874758 -0.08669266 0.12789907 H -3.74181652 -0.26393670 3.91910052 0 0.39040935 0.00463887 -0.01616158 -0.00414297 0.07763629 -0.13568033 -0.03956166 H -6.13064528 0.00515505 6.51536512 0 0.19872469 -0.00417280 0.01918789 -0.00803365 0.14409722 0.01318663 -0.14112970 H -6.08947468 -0.42211479 4.78809738 0 0.19121711 -0.01329859 -0.01489228 -0.00953914 -0.08040448 0.16360383 -0.05120714 H -5.34122849 1.09480393 5.34663963 0 0.17311111 0.01998370 -0.00292707 0.00556762 -0.15867528 0.07972372 -0.11040290 H -0.40745032 1.24300015 7.79890919 0 0.10803214 0.02678316 0.00816321 -0.00850818 -0.07501908 -0.13277486 -0.14469957 H -0.26479238 -0.47296846 8.25526047 0 0.12147059 -0.02491208 0.01530266 -0.00804590 0.12020434 0.10356976 0.01833546 H 0.82071346 0.20617521 7.02849913 0 0.11871701 -0.00598557 -0.01782071 0.02344147 -0.06535165 0.00791683 0.12461681 H -1.58048558 1.29125726 -2.65112138 0 0.14123560 0.01389473 0.01470080 -0.00915507 0.14716938 0.15022489 -0.00531475 H -1.13344264 0.82501048 -4.29463148 -1 0.16796811 0.00125964 -0.02296142 0.00144293 -0.07099932 -0.21979149 0.19507301 H 2.99862075 2.84610629 -2.40706730 0 0.14092520 0.02516792 -0.00168641 0.00762605 -0.15801156 -0.11741896 0.00225972 H 2.78917074 1.30553257 -1.57914758 0 0.14105517 -0.01542452 0.01992304 0.00110502 -0.05088744 0.04279058 -0.20123656 H 0.97228169 -0.10854280 -3.57680893 0 0.14726955 -0.01394172 -0.02231644 0.01004954 -0.04189589 0.18339469 0.18144631 H 0.54805094 -0.00766207 -1.87027633 0 0.13795502 -0.00977762 0.02616185 -0.00324483 -0.02310267 0.14861889 -0.17552839 H 0.87798768 2.43715167 -3.69000506 0 0.16784939 0.00727253 -0.02222125 -0.00337536 -0.02377431 0.16077483 0.36315730 H -1.42642534 -0.13572413 3.14475107 0 0.14451252 0.01889687 -0.00466033 0.00034420 0.00223425 -0.04541225 -0.00538883 H -0.61653787 -1.69833410 3.16905284 0 0.19351771 -0.01392404 -0.00107029 0.01758426 -0.11683510 -0.02950187 0.08295901 H -2.46606684 -2.56482482 4.66843081 0 0.15831776 -0.02877967 -0.00532319 -0.00853462 0.10998307 0.11933266 0.03166855 60 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:10]([N:19]([C@@:30]([C:11](=[O:2])[N:18]([C:22]([H:48])([H:49])[H:50])[H:40])([C:29]([c:17]1[c:14]([H:38])[c:12]([H:36])[c:16]([O:3][H:31])[c:13]([H:37])[c:15]1[H:39])([H:58])[H:59])[H:60])[H:41])[C:21]([H:45])([H:46])[H:47].[O:4]([C:23]([C:25]1([H:54])[O:6][C:24]([O:5][C:20]([H:42])([H:43])[H:44])([H:53])[C:26]([O:7][H:33])([H:55])[C:28]([O:9][H:35])([H:57])[C:27]1([O:8][H:34])[H:56])([H:51])[H:52])[H:32]" energy=-41624.09419266777 dipole="0.3461833596229553 1.4676387310028076 -0.5740387439727783" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.44613060 -2.22340941 5.25740623 0 -0.65431952 -0.03637873 0.02421177 0.01564077 -0.08657832 -0.23205177 0.01243754 O -3.63392138 -0.09901129 4.27421951 0 -0.62118334 -0.02379169 0.01380635 -0.02666650 0.48208362 -0.11952545 -0.10898765 O 3.64862323 -1.45294881 -0.18143794 0 -0.59221375 -0.03028373 0.03642196 -0.03756356 0.12833589 -0.71483773 0.09617042 O -2.98103976 0.26723731 -3.03532219 0 -0.61503834 -0.01327714 0.00954362 0.07798823 0.18255755 -0.07646476 0.15701960 O 1.80669296 -1.79282916 -3.04213643 0 -0.40610752 -0.03851657 0.00929395 -0.03218487 -0.35555321 0.28597501 -0.48929027 O -0.44735804 -1.18325591 -3.49223399 0 -0.39313558 0.03810478 0.02020716 0.01115722 0.73877352 0.21120341 -0.40801463 O 0.74149543 0.51443243 -5.70629072 0 -0.61225325 -0.05965536 0.04225776 0.00994080 0.00228713 -0.28935561 0.38594934 O -0.24139294 2.17226267 -1.88636529 0 -0.63480544 -0.07560533 -0.00907494 -0.00526423 -0.12454766 -0.05103777 -0.09747473 O 1.67875850 2.41221786 -3.93685913 0 -0.65160924 -0.04011716 0.02672037 -0.05323896 0.05073692 -0.12595256 0.00499378 C 0.24397962 -1.16652012 4.68102741 0 0.81598061 -0.01434823 0.00241462 -0.01021325 1.48676109 -0.46437758 0.80733216 C -2.81879854 0.73427796 3.89502025 0 0.67872399 0.00515186 0.01032886 -0.03322885 -0.43646827 -1.43677604 0.35524780 C 2.04063320 0.25314122 0.35001993 0 -0.37483051 0.02308966 0.01267102 -0.01910165 -0.92518586 -0.69887584 0.48419151 C 1.57029045 -2.09965038 0.80744863 0 -0.28926674 -0.00526177 0.01581302 -0.00674996 -0.17539178 0.71877062 0.03712189 C 0.77838498 0.60272616 0.86691487 0 -0.13162838 -0.00431485 -0.01325287 0.01406639 0.50225967 -1.19018590 -0.07293589 C 0.30751929 -1.74786496 1.31692004 0 -0.14156011 -0.00006638 0.00641623 0.01602270 0.99088752 0.81430531 -0.37999651 C 2.43600154 -1.10202551 0.31774953 0 0.41753814 -0.02895351 -0.01558630 0.06375813 -0.93209380 0.82070369 0.19011176 C -0.08767540 -0.39706108 1.35168266 0 0.02669095 0.00237305 0.01428614 -0.01420656 0.18558893 0.03988674 0.08331797 N -3.18211317 2.01972651 3.83284163 0 -0.57469559 0.04746453 -0.01904253 0.04312443 0.15041839 1.34771526 -0.37134948 N -0.96768063 -0.88387728 4.20419741 0 -0.61200750 0.05378406 -0.04489790 -0.01226843 -1.66610408 1.21469808 -0.74339867 C 1.49260676 -3.10829544 -2.56742191 0 -0.11988091 0.08402155 -0.02630390 0.02318447 -0.28713721 0.11407905 -0.07077927 C 1.37539756 -0.16760138 4.54224682 0 -0.68080819 -0.00513985 0.00831282 0.00641154 -0.21406575 -0.10341699 -0.11705361 C -2.37674165 3.16176963 3.39665866 0 -0.18643403 -0.06330428 0.02521957 -0.04579001 0.03448971 -0.37730330 0.16849050 C -2.09051371 -0.18986122 -2.00088167 0 0.01187139 0.03364823 -0.08996774 -0.02843064 -0.38513345 -0.23850258 -0.12616809 C 0.88624591 -1.29413486 -4.02624464 0 0.40512684 -0.00788640 0.06949038 -0.02509958 -0.34537920 0.14865987 0.83439815 C -0.62007117 -0.20311683 -2.44853783 0 0.09923667 -0.03680333 -0.06516186 -0.00592077 -0.21042505 0.32374373 -0.15404062 C 1.41919553 0.06349707 -4.52308130 0 0.02170013 0.02137845 -0.07069893 -0.04987558 -0.05150807 0.79881877 -0.00777590 C -0.17711672 1.18963659 -2.93239594 0 0.12841636 0.04017613 0.06310397 -0.00967319 0.67931378 0.82957482 -0.51514328 C 1.27285647 1.12580335 -3.42637181 0 0.02684757 0.07388812 -0.02808563 0.00620896 0.33467993 -0.61129647 -0.11523824 C -1.43081176 -0.01788956 1.94003141 0 -0.32085076 -0.01013894 0.01787068 0.03404177 -0.02239341 0.05181539 -0.46256524 C -1.41119862 0.29658383 3.44648576 0 0.01135027 -0.07182058 0.00819168 0.03944972 0.38405120 -0.27030215 0.19479062 H 4.01494026 -0.77379340 -0.74646056 0 0.45168984 0.00668646 -0.00830039 0.00618118 -0.14264029 0.19546402 0.03248510 H -3.90752840 0.17113116 -2.76072025 0 0.42367762 -0.00062729 0.00063723 -0.01295892 0.80998796 -0.03863939 0.02931723 H 0.72651911 1.48913217 -5.70991421 0 0.44543272 0.01161606 -0.00026839 -0.00226039 0.16117093 -0.72074580 0.24302185 H 0.10750884 3.01169610 -2.23801589 0 0.44597229 0.00997411 -0.00426237 0.00536264 -0.23674588 -0.77502000 0.08351719 H 2.61805439 2.39722466 -4.19655228 0 0.44142264 0.00170111 -0.00370936 0.01081845 -0.74586666 -0.17572010 0.32602167 H 2.70377588 1.01865184 -0.01958149 0 0.16203436 0.02185809 -0.00496468 0.01123050 0.08940419 0.06227851 -0.06369700 H 1.88907135 -3.13073945 0.79271579 0 0.17415345 -0.02519770 0.00135161 0.00763969 0.02678544 0.00493357 -0.04205269 H 0.46980736 1.63859069 0.87763834 0 0.14803351 0.02697082 -0.00347365 -0.00728126 0.00479830 -0.04299665 -0.04404051 H -0.34819716 -2.51514816 1.70583725 0 0.15657604 -0.02077614 0.01245568 -0.01532772 0.03306114 0.05209193 -0.04261425 H -4.12920046 2.19799232 4.13367605 0 0.37424946 0.00311514 0.00555992 -0.01657129 0.17730153 -0.16094978 -0.06986073 H -1.67567468 -1.57600689 4.40163469 0 0.38508216 -0.01110565 0.00435749 -0.01213599 -0.04235974 0.10147458 -0.02591367 H 2.32157445 -3.49513912 -1.96740985 0 0.12150556 -0.00765317 0.01765335 0.02508309 -0.04843727 0.43290517 -0.21766454 H 1.32170093 -3.79406023 -3.40325260 0 0.08609752 -0.01734501 -0.02433513 -0.00370088 0.00354852 0.10526416 0.00769315 H 0.59505975 -3.08722115 -1.94124687 0 0.10196171 0.00626670 0.01797603 -0.02600497 0.12530038 0.00520116 -0.13781369 H 1.59440923 -0.00528581 3.49112296 0 0.20538096 -0.00124875 -0.02421651 0.00458373 0.01745252 0.21302994 -0.06090411 H 2.26029563 -0.57377529 5.02909422 0 0.20566733 -0.01168503 0.01027811 0.01565967 -0.24377219 -0.01414776 -0.03316657 H 1.09741879 0.76657420 5.02239275 0 0.16661230 0.01572425 0.01383139 -0.00538156 0.07156723 0.19140367 -0.09404671 H -1.93497634 2.97246051 2.41668177 0 0.11625943 -0.00936077 -0.02687096 0.00924767 -0.02994830 0.09686827 0.10195637 H -3.01015997 4.04791594 3.32411981 0 0.13518143 0.02303235 -0.00120441 -0.01982455 0.08283874 -0.25265625 0.02410977 H -1.58359683 3.36002016 4.11984396 0 0.11013909 0.00152621 0.02459443 0.01796841 0.00465114 0.11787727 -0.13533768 H -2.37069321 -1.20350444 -1.69687772 0 0.08216569 -0.03173246 0.00143846 -0.00716791 0.15476714 0.03082133 -0.05612727 H -2.19172931 0.45876896 -1.12537777 0 0.09542533 0.02447856 0.02166283 -0.00121464 0.28027168 -0.02931923 -0.08229731 H 0.86449850 -1.98397601 -4.87601757 0 0.07796171 -0.02032653 -0.03123860 0.00166699 -0.48976505 -0.00248206 0.24820536 H -0.00654604 -0.49352694 -1.59118807 0 0.13023949 -0.00931754 0.02627945 0.02036805 -0.12436374 0.07988556 0.07087417 H 2.48050880 -0.05606239 -4.76131248 0 0.08870376 -0.00469394 -0.01088154 0.02572475 0.01014588 -0.14703731 0.09792341 H -0.82883865 1.49051785 -3.76065612 0 0.10999767 0.00529077 -0.02165351 -0.02285664 0.06815971 -0.12392368 0.14156692 H 1.90918672 0.84305143 -2.57993555 0 0.11067199 -0.00885954 0.02498939 0.01415257 -0.13969702 0.07779728 -0.05999110 H -2.13348198 -0.83354872 1.76119292 0 0.15151474 -0.02158950 -0.00246611 -0.01206211 -0.05799014 0.09600526 0.14361276 H -1.80814052 0.85274291 1.40231311 0 0.13211486 0.02074033 -0.01250574 -0.00456883 -0.08791879 0.01640153 0.00610200 H -0.72394454 1.12135732 3.62096357 0 0.13373642 0.01974487 0.00260299 0.02113551 0.15624514 -0.12071796 0.04632176 51 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:9]([O:5][H:27])[C:13]([O:8][P:26](=[O:4])([O:6][H:28])[O:7][H:29])=[C:12]([H:30])[H:31].[O:2]=[C:10]([N:18]([C@@:25]([C:11](=[O:3])[N:16]([C:21]([H:42])([H:43])[H:44])[H:34])([C:24]([C:23]([C:22]([N:17]([C:14]([N:15]([H:32])[H:33])=[N+:19]([H:37])[H:38])[H:35])([H:45])[H:46])([H:47])[H:48])([H:49])[H:50])[H:51])[H:36])[C:20]([H:39])([H:40])[H:41]" energy=-45993.00973994087 dipole="-0.10883001238107681 -0.06397828459739685 -0.10907343775033951" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -4.37352371 -6.34875202 2.73020267 0 -0.53880537 -0.03214912 0.05354824 -0.03034041 0.93010134 0.80319434 -1.05825531 O 2.29392171 2.48024178 -2.67416048 0 -0.60148144 0.00158654 0.03711344 0.02300617 -0.45450389 -0.09419637 0.19617501 O -0.19889566 2.97080874 0.11960886 0 -0.63281262 0.00154261 0.02352781 -0.01385895 -0.15737805 -0.12851377 -0.13951342 O -0.08179528 -2.70026898 3.29619718 0 -0.93306118 0.07330141 0.13910386 0.03417438 -0.52784073 0.11621872 -0.43064788 O -3.83334494 -5.47545290 0.71501690 0 -0.62289286 0.03458919 -0.01038535 0.03800498 0.38228121 0.11278901 0.88401026 O 0.45222816 -4.78279924 2.10215950 0 -0.79992092 -0.07284214 -0.07236590 0.09836861 -0.74847090 -0.29386744 -0.89359152 O -0.05914387 -2.62867999 0.80903530 0 -0.79763949 0.10572026 -0.03175175 0.04569230 -0.97822154 -1.98934734 -0.42386758 O -2.01180840 -3.81734991 1.99099803 0 -0.52152073 -0.01726210 0.02161426 -0.11376388 1.35981584 -0.03298997 -0.92984152 C -3.65643144 -5.63386440 2.05013061 0 0.72202295 -0.00552994 -0.04306281 -0.02544735 -1.47478938 -1.03693473 0.62429583 C 1.50293100 2.38161778 -3.60302305 0 0.77912569 -0.00386777 0.03032338 -0.00314308 1.79772007 0.07246849 0.29314852 C -0.14481024 3.22165489 -1.08301282 0 0.66940069 0.02202632 0.04417905 0.00882013 0.93314928 -0.01015540 0.25743374 C -2.14160633 -5.20978880 3.98491168 0 -0.45562530 0.01337190 0.04970103 -0.01587374 -1.09814095 0.51329046 -2.31174755 C -2.55267644 -4.87370157 2.70310593 0 0.16807021 0.09893578 -0.04869125 0.02177518 1.07601047 -0.84604907 3.05165195 C 1.02042449 0.64496750 2.20864558 0 1.02217865 0.00646528 0.00427784 0.00474908 -0.12752180 -0.23746067 -0.26585075 N 1.27729201 1.91771948 2.26787090 0 -0.94747925 0.00850653 0.00777367 0.00722575 0.79875290 1.82750750 -1.12406588 N 0.23464893 4.42035389 -1.53661883 0 -0.54147321 0.05286806 0.05684936 0.03253395 -0.37972051 0.26043099 -0.67392606 N 1.06766474 -0.02438988 1.07176411 0 -0.67242396 0.02914696 -0.07160463 0.02393983 -0.08170027 -0.23691683 -0.85735583 N 0.18142092 2.24603724 -3.42803907 0 -0.64459509 -0.02651948 0.07555147 -0.01832605 -1.48745596 0.22461760 0.35535032 N 0.69669932 0.04710041 3.32044363 0 -0.98032564 0.00102180 0.01702093 -0.00353575 -0.43455532 -1.67986727 1.09487450 C 2.00105524 2.41292787 -5.02844191 0 -0.67768413 0.00068494 -0.01253714 0.01958141 -0.06670120 -0.04895552 0.03353082 C 0.62009263 5.55564070 -0.69812375 0 -0.17904107 -0.06617970 -0.04734370 -0.02031547 -0.06217137 -0.32260484 0.17691256 C 1.63861358 0.42005888 -0.21897097 0 0.02485664 -0.02685533 0.04525333 -0.05571054 0.11769354 -0.13898252 -0.17107999 C 0.79392606 -0.04627705 -1.41289914 0 -0.27152824 0.03451419 0.01812640 -0.02368972 -0.29068184 0.51119888 0.22854024 C -0.54960233 0.68779624 -1.60478687 0 -0.25817573 0.01680171 -0.00240790 0.05066508 0.29254517 -0.03671972 0.29836249 C -0.52520216 2.14840317 -2.12607574 0 -0.01288296 -0.03543271 -0.05393513 0.05475402 0.17283978 -0.39064941 -0.40145740 P -0.43207997 -3.48025894 2.08913946 0 1.83379149 0.01585487 -0.03053682 0.00344614 0.16857369 1.66247344 3.23981977 H -4.60925102 -6.01727438 0.50014496 0 0.48757580 -0.00585752 -0.00473815 -0.00934291 0.15216990 0.09386675 -0.01759367 H 0.38091999 -5.07653570 3.01767111 0 0.52585310 -0.00631000 0.01066851 0.00327564 0.42539707 -0.51326275 0.08633474 H -0.30422771 -3.24607873 0.10509799 0 0.50602400 -0.00640332 -0.01103901 -0.00220125 0.23415692 0.62345833 -1.05804396 H -1.40288448 -4.64917469 4.54788017 0 0.21437475 0.01642838 0.01959564 0.01343822 -0.03339025 0.14455727 -0.36348698 H -2.60699964 -6.03802919 4.51593208 0 0.24179333 -0.02023955 0.01369993 -0.01385035 -0.00645385 0.22490934 -0.47940537 H 1.17268109 2.42003131 1.39272475 0 0.45922044 0.00633326 -0.01248737 -0.00423962 -0.08677074 0.36229897 0.36359799 H 1.20081592 2.41871142 3.12810850 0 0.43067047 0.00866819 0.01144149 0.00050475 -0.08382840 0.11014771 0.06485002 H 0.30634508 4.52819633 -2.53499985 0 0.36755913 0.00292201 -0.01848196 0.00401941 0.04114426 -0.00142659 0.15535381 H 0.76358283 -0.98830402 1.11292577 0 0.42857623 -0.01786426 -0.00176150 -0.00664503 0.23019302 0.39219844 -0.07631304 H -0.37299973 2.16292620 -4.26779556 1 0.37762308 -0.00201021 -0.01545339 -0.00939777 -0.01001460 0.00592209 0.29335180 H 0.47551024 -0.94881350 3.32721281 0 0.48415926 -0.01454770 0.00170957 -0.00399230 0.03010018 0.05260894 0.26737696 H 0.66597974 0.55520964 4.18075466 0 0.43169051 0.00524663 0.01299224 -0.00058846 -0.12195853 0.01808888 0.06640626 H 1.62599063 3.30546117 -5.52657652 0 0.19064824 0.01981393 -0.01022906 -0.00443955 -0.01690960 -0.08246478 -0.15273638 H 3.09105968 2.43514228 -5.02172041 0 0.22036444 0.00065390 0.00256397 0.02252940 -0.26591566 0.01263205 0.05996328 H 1.66266918 1.52179062 -5.55477524 0 0.18631335 -0.01961478 -0.01053222 -0.00351885 -0.03026523 0.10005035 -0.16447528 H 0.64326030 6.47036457 -1.29355252 0 0.13568206 0.02596808 -0.01746122 0.00029650 -0.04916010 -0.30255523 0.01571549 H 1.61228263 5.38462067 -0.27609181 0 0.12289261 -0.00923831 0.00812330 0.02779933 -0.09695615 0.06562950 0.00341723 H -0.09650292 5.68207645 0.11652277 0 0.13526312 -0.00003326 0.02112013 -0.02268364 0.13533041 -0.06567199 -0.16182016 H 1.76994896 1.49998474 -0.26015699 0 0.13365152 0.03286544 -0.00865679 0.00038239 -0.08317524 -0.24417257 0.14808764 H 2.63102126 -0.02377105 -0.31933326 0 0.10503392 -0.01678300 -0.00452580 0.02754508 -0.03801911 0.07794848 0.09282456 H 0.58326739 -1.10724294 -1.28487122 0 0.11871820 -0.02322782 0.00708189 -0.00766779 -0.04765229 -0.03716210 -0.03425818 H 1.38911581 0.03247942 -2.32077432 0 0.15481475 0.00843788 -0.02284227 0.01365061 0.08760608 0.06476921 0.13557430 H -1.12250090 0.10523520 -2.32733393 0 0.12603334 -0.01511946 -0.01979965 -0.00922064 -0.03689321 0.14327273 -0.03895174 H -1.11038637 0.64970809 -0.66923308 0 0.14417526 0.00114667 0.02589352 -0.00864135 0.02254693 0.17409851 -0.06862026 H -1.56869578 2.38954186 -2.33283949 0 0.14139099 0.00308390 -0.00448388 -0.03037800 0.00305756 -0.00820493 -0.17595738 67 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[N:3]1=[C:8]([O:5][C:30]([C:26]([H:51])([H:52])[H:53])([C:27]([H:54])([H:55])[H:56])[H:63])[N:21]([c:19]2[c:14]([H:40])[c:12]([H:38])[c:18]([O:4][H:34])[c:13]([H:39])[c:15]2[H:41])[c:20]2[c:16]([H:42])[c:10]([H:36])[c:9]([H:35])[c:11]([H:37])[c:17]21.[O:1]=[C:6]([N:23]([C@@:33]([C:7](=[O:2])[N:22]([C:25]([H:48])([H:49])[H:50])[H:43])([C:32]([C:31]([C:28]([H:57])([H:58])[H:59])([C:29]([H:60])([H:61])[H:62])[H:64])([H:65])[H:66])[H:67])[H:44])[C:24]([H:45])([H:46])[H:47]" energy=-40657.166172824014 dipole="-0.22514009475708008 0.2696725130081177 1.1160794496536255" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -5.94530106 -2.89432240 1.07401931 0 -0.60948515 -0.02551304 -0.03443160 -0.01238560 0.39479557 0.23172137 -0.18490243 O -2.93774676 -2.67006946 -1.34480405 0 -0.67077816 -0.01768476 -0.02695245 -0.01256028 -0.16275394 0.31865770 -0.11081380 N 4.93951368 1.17882240 0.17558467 0 -0.63242584 -0.03278925 0.00665927 0.04108412 -0.92805547 0.51049650 -0.29405993 O -1.78788292 -0.81027728 -3.13311362 0 -0.64046782 0.04005453 -0.02515452 0.03902692 0.25130203 0.07210832 0.14107677 O 2.95847249 2.46834660 -0.12092617 0 -0.41252175 0.03126654 0.00957201 0.01961294 0.56446880 -1.77130210 -0.40084270 C -5.48213339 -2.14241648 1.91876400 0 0.79327798 -0.00365675 -0.02918413 0.00442973 -1.37087202 -1.19329858 -0.05891155 C -3.06054759 -2.54796696 -0.12756340 0 0.69584173 -0.03159442 -0.01637887 0.01025362 -0.21250841 0.16642143 -0.37626535 C 3.72438765 1.33686936 -0.30102611 0 0.71740013 0.03107484 0.01017589 -0.03531734 0.89632040 0.26422194 0.77077287 C 6.68013287 -2.09027529 -0.28035975 0 -0.16048552 0.00618389 -0.00462976 -0.01407970 -0.23789243 0.73112214 0.18905056 C 5.65855217 -2.75054336 -0.97808146 0 -0.13699992 0.01816605 0.00325778 -0.00134356 -0.47137377 0.65415239 0.01826932 C 6.49650764 -0.76579857 0.14027615 0 -0.22041534 -0.00082715 -0.00132186 -0.00163291 0.31881028 -0.60583609 -0.12671195 C 0.05099359 -1.50679302 -1.77788711 0 -0.34002876 -0.00901202 0.00715088 0.02498548 0.72545701 0.07571590 0.28179973 C 0.12000735 0.62913460 -2.88826871 0 -0.28773367 0.00506150 -0.00759998 0.01790371 0.31581134 0.03809724 0.26829547 C 1.29656243 -1.25063264 -1.20187962 0 -0.18713006 -0.00609299 -0.00998649 -0.01417704 -0.15209094 0.26828349 -0.16163941 C 1.37480628 0.88816017 -2.31432414 0 -0.19658819 -0.00042008 -0.00856680 -0.01686936 -0.25015169 -0.54038662 -0.04319999 C 4.45141363 -2.09075880 -1.24694848 0 -0.26171482 0.00765445 -0.00229825 0.01278091 -0.19955502 -0.25108695 -0.16425550 C 5.29274607 -0.11940244 -0.13739286 0 0.24261966 0.05313080 0.02460369 0.01367274 0.83676320 0.12207264 0.34926981 C -0.54611111 -0.56720150 -2.61606193 0 0.41692626 -0.00821851 -0.04487621 -0.05591453 -0.38017765 -0.39117616 0.20960380 C 1.98048806 -0.05506878 -1.46464884 0 0.21011654 0.00671575 0.01946964 0.05018560 -1.31402922 -0.10300480 -0.62658072 C 4.27085543 -0.77080530 -0.80696398 0 0.14293146 0.00729756 -0.02426589 -0.05583027 0.33153561 -0.78121847 -0.07361694 N 3.24673772 0.16160655 -0.89449960 0 -0.30429566 -0.03788208 -0.01999277 -0.02579177 -0.29985684 1.06777036 -0.00560180 N -2.58581638 -3.52824569 0.65280682 0 -0.54776287 0.00308836 0.07141268 -0.00958201 0.32240656 -0.12611552 0.87804729 N -4.42391205 -1.36006510 1.70489728 0 -0.60902083 0.00154840 -0.06810911 0.03232764 1.30770874 0.64162552 -0.44577992 C -6.10180664 -2.07906294 3.29598117 0 -0.69142759 -0.00578829 0.00743117 -0.01679929 0.03889946 0.01815913 -0.02657561 C -2.45661736 -3.58780789 2.10834241 0 -0.17906253 0.00687039 -0.08511710 -0.01110435 -0.36183652 0.09514842 -0.21012121 C 2.50721812 4.78242588 0.09156000 0 -0.54452330 -0.01587940 0.00203063 0.01324201 -0.36497232 -0.31258678 -0.17812790 C 4.89510870 4.10481691 0.05850745 0 -0.56619722 -0.00600420 0.00253262 -0.01816627 0.20737962 -0.62505651 -0.07526068 C -2.07950521 2.29523563 0.71715635 0 -0.47993842 -0.02136504 -0.00849868 -0.02314510 -0.08781591 -0.28151551 0.33414626 C -4.14126158 1.71506429 -0.52011043 0 -0.47417361 -0.00752093 0.02309926 0.02389896 -0.10782751 -0.36212051 0.34112695 C 3.49578691 3.76041055 -0.47061029 0 0.33414125 -0.04867605 0.04203948 -0.01643803 0.36584634 1.26233804 0.11428232 C -3.24119282 1.30233693 0.64670056 0 0.04947379 0.00247284 -0.02178026 0.00602153 0.17282546 0.08305851 -0.38886803 C -2.68108678 -0.12313177 0.48862174 0 -0.32171902 0.01147445 0.00187665 -0.02747780 -0.27466837 -0.00323847 -0.04363079 C -3.72413921 -1.25666416 0.41469318 0 -0.01707498 0.02061484 0.07365679 -0.02413785 -0.07859509 0.14484379 0.39765549 H -2.20622087 -1.56937695 -2.66759586 0 0.50567508 -0.00956008 0.00464730 -0.00648497 0.25334886 0.46846661 -0.13338761 H 7.61622810 -2.59908485 -0.07236291 0 0.13848747 -0.01287133 0.00528646 0.02447763 -0.17714502 0.09790214 -0.02336412 H 5.80493641 -3.77254677 -1.31506419 0 0.13869271 -0.02689092 -0.00887283 0.00461312 -0.10474811 0.22627005 0.03206687 H 7.27382183 -0.22988234 0.67376071 0 0.15621528 0.01452492 0.01336141 0.01824929 -0.08744357 -0.09638115 -0.08633035 H -0.44940183 -2.44497085 -1.56670952 0 0.17711362 -0.02304274 0.00634522 -0.01089880 -0.00769241 0.17508802 -0.05618963 H -0.35041767 1.35443377 -3.54409051 0 0.17084968 0.01639680 -0.01670014 -0.01174328 0.10639903 -0.09824871 0.12617134 H 1.73473918 -1.98726976 -0.53572321 0 0.15897118 -0.01931791 0.01709172 0.01131360 -0.04067370 0.16727312 -0.11841942 H 1.88154542 1.82015920 -2.54179502 0 0.15846838 0.02473220 -0.00598279 0.01144566 -0.06604347 -0.18630104 0.07099047 H 3.66978860 -2.59839225 -1.80262554 0 0.15707695 -0.01364566 -0.01557378 -0.01852002 0.12664746 0.06375255 0.10048470 H -2.26103067 -4.33016443 0.13506489 0 0.36968794 -0.01504616 -0.00880541 0.00462126 -0.03468514 0.18238015 -0.04114321 H -4.11491394 -0.77091140 2.45925570 0 0.36168131 0.01118716 0.01255944 0.00530623 0.05091090 -0.02536341 -0.12942420 H -5.34601450 -2.29266572 4.04919291 0 0.17483510 -0.00723790 0.01458472 0.01418481 -0.04863995 0.12857883 0.15225223 H -6.52487087 -1.08875215 3.45637250 0 0.18718353 0.01889997 0.00065758 -0.01133910 0.04323594 -0.00231404 0.17933047 H -6.89333963 -2.82510495 3.35636353 0 0.21324760 -0.01565523 -0.00261510 -0.01538601 0.16062345 0.15404125 -0.05140231 H -3.39959264 -3.92077208 2.54648376 0 0.12222072 -0.00924405 0.00403499 -0.03030630 0.14618082 0.08079936 0.15326864 H -2.18343186 -2.61172342 2.51169038 0 0.11769960 0.02852017 0.00526472 0.00716189 -0.04838283 -0.21107443 -0.04751464 H -1.67673504 -4.30299187 2.37604952 0 0.12487739 -0.02060081 0.00474461 0.02215669 -0.10134945 0.14813045 -0.16265012 H 2.78828883 5.79722500 -0.20569614 0 0.15969111 0.02052139 -0.00678302 0.00759954 0.02305030 -0.26646927 0.02241644 H 1.50078595 4.58060646 -0.28695783 0 0.15384071 -0.00844357 -0.00899471 -0.01989073 0.11806002 0.05619538 0.12751508 H 2.48612976 4.73070049 1.18460655 0 0.16443823 -0.00453182 0.02184578 0.00216965 0.04075583 -0.01915625 -0.20044601 H 5.10647154 5.16997051 -0.07443580 0 0.15729688 0.02145126 -0.00242698 0.00361258 -0.29761428 -0.14181557 -0.05826182 H 5.66357136 3.54871869 -0.48554200 0 0.16934271 -0.01612869 -0.01124668 0.01471156 -0.13962677 0.07459105 0.32649699 H 4.96912479 3.86561728 1.12406206 0 0.17490478 -0.00938034 0.02073298 -0.00065278 0.02710833 0.01654394 -0.25820437 H -1.49688196 2.25887561 -0.20441642 0 0.16103750 -0.00461464 -0.02123030 0.00980902 0.01527825 0.02988969 0.06807966 H -1.43082201 2.04824686 1.55741930 0 0.13634248 -0.00857838 0.01825480 0.01130154 0.14486797 0.12000550 -0.06977545 H -2.46367526 3.30511403 0.85925484 0 0.14386165 0.01949943 0.00282738 -0.01253635 0.10636701 -0.01583632 -0.03395093 H -5.05222750 1.11810541 -0.52291048 0 0.13620968 -0.01464652 0.00431983 -0.01863506 -0.04637233 0.07224753 -0.20897296 H -3.61479282 1.57684648 -1.46572602 0 0.15906678 -0.00472800 -0.01796879 0.01512731 -0.08248611 0.00806763 0.01486466 H -4.42229414 2.76306653 -0.41677853 0 0.14586909 0.02243517 0.00579101 -0.00294190 -0.00760717 -0.06701402 -0.06841056 H 3.51582527 3.84799838 -1.56262958 0 0.05396827 0.00800098 -0.03285490 0.00266617 -0.09786411 -0.20146559 0.06978074 H -3.80941653 1.36854875 1.57482100 0 0.08003393 0.00590132 0.01997429 -0.01409272 -0.07251696 0.02831808 0.06476844 H -1.99674392 -0.33106503 1.31212974 0 0.12052148 -0.00175187 0.01801837 0.01434507 0.10744821 -0.02301715 0.01910216 H -2.09742379 -0.13989097 -0.42835942 0 0.18035404 0.00317706 -0.02398667 0.01155954 0.05992783 -0.11153458 -0.02398612 H -4.46623898 -0.99458879 -0.33954951 0 0.15894850 0.01031817 -0.01884556 -0.02007875 0.13783830 -0.24901146 -0.05096808 50 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([N:20]([C@@:26]([C:10](=[O:4])[N:18]([C:22]([H:41])([H:42])[H:43])[H:34])([C:25]([H:47])([H:48])[H:49])[H:50])[H:37])[C:21]([H:38])([H:39])[H:40].[O:2]=[C:8]([c:15]1[c:13]([H:31])[c:11]([H:29])[c:12]([H:30])[c:14]([O:6][H:28])[c:16]1[N:17]([H:32])[H:33])[C:23]([C:24]([C:9](=[O:3])[O:5][H:27])([N:19]([H:35])[H:36])[H:46])([H:44])[H:45]" energy=-35251.08383115104 dipole="0.8758746981620789 -0.0870186984539032 -0.5166086554527283" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 2.27942491 -1.02238441 3.21686983 0 -0.65327126 0.01778696 0.03778682 -0.02304155 -0.10510428 0.14819513 0.02789924 O -5.25058508 0.38533810 -1.20623946 0 -0.55630529 -0.00389062 -0.01095630 -0.02162481 0.02914840 0.42099872 0.43559924 O -1.91289639 -3.25980735 -0.83130592 0 -0.59088880 -0.05147509 -0.02211364 -0.03678765 0.90998667 1.33624172 0.47508389 O 5.23588419 0.06629665 0.30477524 0 -0.57869303 0.03120421 0.01130590 0.00899358 -0.10358056 -0.75615311 -0.24998794 O -0.43951783 -1.76250422 0.01509805 0 -0.63632596 0.05082887 0.00101558 -0.00384934 -0.68534261 -0.03730837 -0.42293072 O -5.63718367 5.40291643 0.02862038 0 -0.59203267 -0.06440628 -0.01005665 0.00879657 -0.23352867 -0.23809445 -0.09346221 C 3.07250714 -1.46862304 2.40318203 0 0.82128268 0.01519108 -0.00250796 -0.01091688 -0.06737472 -0.17545485 1.91163635 C -4.33359337 0.63734305 -0.42369837 0 0.64284360 -0.01174864 -0.01740507 -0.02277480 -0.36914456 -0.21987268 -0.68727958 C -1.57120728 -2.10005450 -0.64643669 0 0.76229566 -0.01690494 0.02108029 0.03844184 -1.59070122 -1.29582298 -0.88761735 C 5.06078529 -1.06361830 -0.14228350 0 0.65793949 0.03391248 -0.00618879 0.03650225 -0.32042226 1.57351685 0.76924574 C -2.58825326 3.66903162 1.09726417 0 -0.16765675 0.00962420 -0.00483042 -0.02068358 0.08798978 -0.71835977 -0.19926956 C -3.52175498 4.68246126 0.88178450 0 -0.25192788 -0.00757397 0.01148621 0.02845100 -0.40821794 -0.64486992 -0.31513101 C -2.85312176 2.36266851 0.67624140 0 -0.12897031 0.00687455 -0.00782829 -0.02202064 0.06330251 0.61063027 0.24901977 C -4.73092127 4.39061165 0.25222987 0 0.22017716 0.06010781 -0.01854173 -0.06845520 1.55029440 0.72226655 0.98292285 C -4.06930494 2.02878404 0.03826232 0 -0.27389729 0.01163179 0.00480215 0.00091888 0.72676891 0.11839613 0.59753543 C -5.00751877 3.07113957 -0.15246946 0 0.34096885 -0.03118031 -0.01775005 -0.05304190 -1.31876051 -0.10606741 -0.96057540 N -6.23745966 2.85090637 -0.74575871 0 -0.87643313 0.00206847 0.04356202 0.03598330 0.09451085 0.03423982 -0.27713379 N 6.02986336 -1.73500395 -0.77945614 0 -0.57383323 0.04689627 -0.00957937 0.07051817 0.34948373 -1.00506091 -0.55701262 N -3.27146626 -1.34976399 -2.34949827 0 -0.91853684 0.02636396 0.06241583 0.03670488 0.75538689 -0.41850314 0.12347787 N 2.87599373 -1.27648258 1.10071564 0 -0.62182510 -0.01111947 -0.04946699 0.04846491 0.53111356 -0.19775973 -2.04204750 C 4.26334143 -2.27795982 2.87936306 0 -0.66032851 -0.00013909 0.00732123 -0.00000868 -0.11320452 0.19313824 -0.21112745 C 7.37953758 -1.21236348 -0.98925340 0 -0.17607956 -0.02653608 0.01462959 -0.08131551 -0.30233681 0.30282757 0.16260076 C -3.47339225 -0.56712461 -0.03358003 0 -0.49479154 -0.00482695 -0.02672753 0.00785698 0.45435768 0.56164014 1.29608715 C -2.49467325 -0.96010715 -1.15066707 0 0.06695821 0.00004611 -0.05476309 -0.06811682 -0.21893096 0.18217930 -0.48920324 C 2.87359500 -1.62878621 -1.29785264 0 -0.49655440 0.00137440 0.02143150 0.01055313 0.29216680 0.01503940 0.05420712 C 3.69418311 -1.77159727 -0.01057522 0 0.01809568 0.02868420 0.03648560 -0.06695101 -0.36138135 -0.07150844 0.21676916 H -0.04764261 -2.60837579 0.28351465 0 0.47188586 -0.00894686 0.00460046 0.00577424 -0.02619760 0.19003218 0.08272394 H -5.32453108 6.22735643 0.43527386 0 0.45780364 0.01088588 0.00465138 0.00223999 -0.09000324 -0.66439062 -0.25886413 H -1.64372051 3.89668298 1.58411765 0 0.14539795 0.00596143 0.01316614 0.02495772 -0.22827409 -0.07091268 -0.12533966 H -3.29493594 5.69438887 1.20050538 0 0.14827211 0.02150292 0.01008007 0.01276588 -0.11074537 -0.04990226 -0.05692143 H -2.07732320 1.62353253 0.84999603 0 0.14517073 -0.01780271 0.00569420 0.02324112 -0.28923690 -0.00651426 -0.09132020 H -6.32829523 1.98060536 -1.27769768 0 0.42557856 -0.01519230 -0.00513901 -0.00080222 0.05583315 0.72555292 0.36556745 H -6.72250938 3.68558669 -1.07022214 0 0.40288126 0.01409659 -0.00117320 -0.00696143 0.24592663 -0.60637099 0.19124937 H 5.81482983 -2.64863276 -1.14601898 0 0.34711808 -0.01702292 -0.00822697 -0.00209701 0.06655770 0.15387417 0.11516940 H -3.48422790 -2.35080981 -2.31785750 0 0.37669739 -0.01512780 -0.00184792 0.00196689 0.03055966 0.62051553 0.09180213 H -4.13578176 -0.79969740 -2.41706848 0 0.41210902 0.01074773 -0.00139952 -0.01085344 0.62039149 -0.56041944 0.23367900 H 2.09112024 -0.68771607 0.87068856 0 0.38753739 0.00972226 -0.00426592 -0.01303276 0.08437585 0.01949449 0.04667611 H 4.20856428 -2.37218547 3.96318698 0 0.20527394 0.00082323 0.02217819 -0.00417273 -0.09087086 0.06185952 -0.23333940 H 4.24091387 -3.26803017 2.43073940 0 0.16507766 -0.02025095 -0.00634524 -0.00369034 0.20765465 -0.06469642 -0.05572497 H 5.18145132 -1.75684607 2.61440253 0 0.19358040 0.01488172 -0.00435685 0.01734417 0.08914852 -0.15420923 -0.09793197 H 7.98683357 -1.93491006 -1.53583300 0 0.12046201 -0.02076365 -0.01536308 0.01637182 -0.25603217 0.02785789 0.10472696 H 7.33132887 -0.28086340 -1.55749130 0 0.12853338 0.02611323 -0.01375795 -0.00822730 0.06877489 -0.11467259 0.10352512 H 7.84858608 -1.00430810 -0.02529613 0 0.12808442 0.00581027 0.02915512 0.00663019 -0.03258989 0.00741323 -0.15791699 H -2.92943740 -0.36070114 0.88971090 0 0.15902631 0.00531711 0.01941552 0.01242038 0.00941775 0.03332726 -0.03431733 H -4.13637352 -1.41094494 0.17780358 0 0.19088390 -0.01880296 0.00097731 -0.01397640 0.02799865 0.22156776 -0.23994026 H -1.86449063 -0.09850681 -1.39723122 0 0.11956163 0.02520599 -0.01265443 0.01183201 -0.06381137 -0.12321559 0.07589992 H 1.93725431 -2.17941880 -1.20865178 0 0.16033983 -0.01217418 0.00368812 -0.02014162 0.10952982 0.09872819 -0.03439301 H 3.43447232 -2.02866888 -2.14315581 0 0.15353104 -0.00850319 -0.01812417 0.01290753 -0.10219893 0.10042439 0.02236333 H 2.65677547 -0.57506102 -1.48276448 0 0.17014101 0.02424688 -0.00186462 -0.00188272 0.00058838 -0.11945335 -0.03172160 H 3.88487315 -2.83379245 0.14401731 0 0.10294551 -0.02803960 0.00533946 -0.00189773 0.03007227 -0.05930706 0.07213616 61 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]1[C:12]2=[C:13]([N:5]=[C:11]([H:32])[N:17]2[H:36])[N:19]([C:27]([C:26]([O:6][C:23]([H:42])([H:43])[H:44])([H:51])[H:52])([H:53])[H:54])[C:10](=[S:4])[N:16]1[H:35].[O:2]=[C:8]([N:21]([C@@:31]([C:9](=[O:3])[N:18]([C:25]([H:48])([H:49])[H:50])[H:37])([C:30]([C:29]([C:28]([N:20]([C:14]([N:15]([H:33])[H:34])=[N+:22]([H:40])[H:41])[H:38])([H:55])[H:56])([H:57])[H:58])([H:59])[H:60])[H:61])[H:39])[C:24]([H:45])([H:46])[H:47]" energy=-50576.763119422794 dipole="1.4569263458251953 -0.40416234731674194 3.3238346576690674" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -1.62927210 -0.03034980 -2.11352158 0 -0.62551236 0.01087712 0.02189082 -0.03346327 -0.79848492 0.55850077 0.22698385 O -0.56104165 0.52726603 4.52534103 0 -0.67512357 -0.01742776 0.00670525 -0.02540764 -0.33429402 -0.34938833 -0.18596749 O -4.10586119 2.33091402 1.99461579 0 -0.57443631 0.00331502 -0.01215722 -0.04030095 0.56315196 -0.12167215 0.15637645 S -0.18878786 -3.35135269 -5.25403309 0 -0.48207468 -0.15264648 -0.14909893 -0.03074642 0.29209849 0.16348340 -0.07839358 N 2.84452605 0.19690268 -3.00674176 0 -0.55468839 -0.00211180 0.00099448 -0.03515643 0.06438391 -0.63055974 -0.62328911 O 1.69716430 -1.10517621 -7.02118778 0 -0.30751002 0.02810489 -0.00350510 0.02496201 0.23491248 0.24975301 0.16726330 C -0.70190251 -0.42762464 -2.79581618 0 0.71480221 -0.01346430 -0.00988695 -0.03391334 -1.08677948 1.16088378 2.44275355 C -0.23054545 1.68289864 4.26968336 0 0.80490136 -0.02973140 -0.01219362 -0.02097051 0.62074590 -0.46293330 0.38004205 C -3.17407823 2.32684445 2.78709078 0 0.64454490 0.00365835 0.01189561 -0.04669732 -0.87828827 0.16312458 -0.58527178 C 0.17972693 -2.03805017 -4.31195974 0 0.43845278 0.06902720 0.04573586 0.01112012 0.63920707 -1.91811574 -1.04915440 C 2.53722548 1.19708049 -2.21495581 0 0.28078243 -0.03049485 -0.02540456 -0.02468161 -1.41927481 -0.80375868 -0.31748617 C 0.62079155 0.12709127 -2.63439131 0 -0.19831221 0.09222341 0.06023810 -0.00515964 0.48718759 -0.64897871 -1.18153870 C 1.65463495 -0.45550349 -3.29486060 0 0.43314585 -0.02159024 -0.03457576 0.06129262 1.15848815 0.29766417 0.00790209 C 0.48260877 -2.84398293 3.28801322 0 1.01217449 -0.01134138 0.00057454 0.00454452 -0.52282101 1.10319531 -0.83993441 N 0.75357586 -3.88143110 2.54557610 0 -0.93064767 -0.00980133 -0.00254968 0.00215039 0.24268512 -0.95916027 -1.43372405 N -0.87035322 -1.52352858 -3.58561420 0 -0.56317407 -0.01030228 -0.00149376 0.02124125 2.09078693 1.20743191 -0.41448575 N 1.18058646 1.19207740 -1.95476532 0 -0.41371819 -0.03969779 -0.03905006 -0.01837379 0.00558955 0.99596316 0.73766577 N -3.33418632 2.58448935 4.08966875 0 -0.55463588 0.01489361 0.01906809 -0.07963300 0.44963634 -0.07487244 0.90579939 N 1.48247588 -1.54812968 -4.13889313 0 -0.23362651 -0.00560075 -0.03060525 0.02880583 -0.77892399 0.07589954 0.18540949 N 0.06075474 -1.70513427 2.77677464 0 -0.66322708 0.02175327 -0.07828733 -0.01227710 -0.17083113 0.55369431 -0.34073123 N -0.64588910 2.36836433 3.19426107 0 -0.63360578 -0.04042862 -0.04958808 -0.05674310 -0.61919034 0.58424240 -0.64066070 N 0.63813162 -2.95114398 4.57578182 0 -0.94838881 -0.00650038 0.01285943 0.00270134 0.08765494 0.26198697 2.07974505 C 1.67234981 -0.04459492 -7.98114157 0 -0.12061951 -0.06598241 0.05295442 -0.00573563 0.22953227 -0.19864379 0.28273028 C 0.74465382 2.39670682 5.17647839 0 -0.68931311 -0.00097205 0.02331302 0.01593978 -0.06931856 0.03642365 0.00782519 C -4.61663485 2.91015530 4.71533680 0 -0.17815828 -0.01770671 -0.04193394 0.07116559 -0.08904123 -0.02323748 -0.36474192 C 2.84843683 -1.08298182 -6.16988420 0 0.00535927 -0.01531302 -0.03018370 -0.07293847 -0.56238788 0.13150239 -0.31654128 C 2.62244868 -2.00771523 -4.97002125 0 -0.11436345 0.03826171 0.02106482 -0.06561839 0.05071494 -0.01763858 -0.49317876 C -0.12296815 -1.36970282 1.35029793 0 0.00608279 0.02249296 0.07386113 0.00027031 0.07204412 0.01022527 -0.15024835 C -0.32387653 0.14010982 1.17559791 0 -0.27561438 -0.00955644 0.02556624 -0.03359439 -0.27708575 0.02184229 0.47212663 C -1.68714464 0.59287190 1.72911537 0 -0.28234407 0.01704605 0.00432812 0.04396464 -0.17053887 -0.27529815 0.10467826 C -1.75806570 2.04113293 2.26001549 0 -0.00771312 -0.02178039 0.03786740 0.07205839 0.53651118 -0.54302752 -0.06272788 H 3.24855971 1.92036474 -1.82509458 0 0.14062169 0.02464249 0.00976396 0.03367988 -0.42829731 -0.19222839 -0.05684410 H 1.05239105 -4.74521351 2.95673919 0 0.44334191 -0.01336055 0.00513853 0.00443501 0.02509438 -0.07137267 -0.20229219 H 0.61652720 -3.81170678 1.55353677 0 0.44386053 0.00089670 -0.01482376 -0.00241133 0.07496837 -0.31056246 -0.00665739 H -1.81256437 -1.80775070 -3.82139301 0 0.44183564 -0.00530465 -0.00526741 -0.01596642 0.27803487 -0.16694769 0.11288301 H 0.66957462 1.90767074 -1.43903708 0 0.37824667 0.01514192 0.00907224 -0.01144671 0.27299798 -0.54158264 -0.37390849 H -2.52121639 2.52547121 4.67784405 0 0.35586533 -0.00190416 0.01274153 0.01486294 -0.21705417 0.05308319 -0.01518516 H -0.18709774 -0.97640443 3.44125247 0 0.43176070 0.01412514 0.00889759 -0.00522815 -0.04124977 0.20153284 -0.01280270 H -0.24253468 3.28854442 3.08913875 0 0.38137349 0.01661441 -0.00273343 0.00722784 -0.23089193 -0.14510867 0.06420793 H 0.94870722 -3.81104898 4.98741055 0 0.44139358 -0.01205936 0.00717181 0.00468684 -0.05408789 0.11606666 0.18236215 H 0.41089645 -2.16095829 5.15842009 0 0.45197958 0.01156362 0.00878745 -0.00359668 0.09723583 -0.21288560 0.15799189 H 0.82874095 -0.18310557 -8.66404247 0 0.12565947 -0.00752084 -0.01779163 -0.02497562 0.16522083 -0.21172038 0.34138182 H 1.55812609 0.92313665 -7.48267508 0 0.07730091 0.02428439 0.01664645 -0.00612836 0.05307962 -0.02507888 -0.00697139 H 2.59465551 -0.03206007 -8.57061005 0 0.08878503 -0.00421650 -0.01533365 0.02585113 -0.04810782 0.00952881 0.02722763 H 1.01852190 1.74056745 6.00261402 0 0.21457903 -0.01365103 0.01673271 0.00417119 -0.08271806 0.10553799 -0.21801570 H 0.28086582 3.29814649 5.57637691 1 0.19773531 0.01786076 0.01149730 -0.00902295 0.15986557 0.05524534 -0.02568800 H 1.63846242 2.66337419 4.61456966 0 0.19718879 0.00384514 -0.00975804 0.02013187 0.00767282 0.13340101 0.08026530 H -4.86317730 3.95794344 4.53280783 0 0.12624884 0.02878464 -0.00985486 -0.00351434 -0.04870883 -0.13172954 0.05174245 H -5.41030359 2.29039192 4.29040051 0 0.14539316 -0.01813863 -0.01612170 -0.01966516 0.22617142 0.12379357 0.03171330 H -4.56951809 2.73407602 5.79077291 0 0.12400723 -0.00593924 0.03044129 0.00106396 0.15489410 0.00093005 -0.21849860 H 3.72539759 -1.42213821 -6.73030043 0 0.09170890 -0.01452965 -0.01928893 0.02012139 0.03346485 -0.03773673 0.11033008 H 3.04813170 -0.06517813 -5.81806993 0 0.09273937 0.02811092 0.01306381 0.00122231 -0.05456061 -0.01577155 -0.02488688 H 3.53259182 -2.02950263 -4.36209536 0 0.13976461 0.00350790 0.01654303 0.02633728 -0.34961915 0.24284977 0.03865216 H 2.46594477 -3.02850747 -5.33242798 0 0.17493483 -0.02780830 -0.01641501 -0.00742365 -0.43270025 0.35672638 0.30275375 H -0.99019033 -1.89693415 0.94464469 0 0.12175974 -0.00635033 -0.01050944 -0.03204808 0.08635509 -0.02873506 0.05840175 H 0.76503164 -1.66387212 0.78695858 0 0.10419808 0.00233583 -0.01664742 0.02969508 -0.03149217 -0.10233919 0.09290908 H -0.28465253 0.38561428 0.11906005 0 0.16287394 0.00363335 -0.02865502 -0.00591004 0.06795680 -0.19029509 -0.03015340 H 0.50099558 0.65385789 1.66753387 0 0.12872022 0.01150041 0.01641666 0.01593279 0.02839489 0.02437594 0.03902016 H -2.00569344 -0.07505194 2.52906156 0 0.13851152 -0.01465731 0.02065248 -0.00590896 0.03726444 0.06218060 -0.00433326 H -2.42190957 0.47741276 0.92917728 0 0.17762320 -0.00126868 -0.02369852 -0.01676331 0.00541171 0.22204919 0.19850007 H -1.66474700 2.69435692 1.39156365 0 0.14658785 0.01320824 -0.02779800 -0.00098928 0.19216359 0.13142356 0.23282936 51 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:6]([N:12]([C@@:24]([C:9](=[O:4])[N:10]([C:14]([H:31])([H:32])[H:33])[H:26])([C:23]([C:22]([C:15]([H:34])([H:35])[H:36])([C:16]([H:37])([H:38])[H:39])[H:48])([H:49])[H:50])[H:51])[H:27])[C:13]([H:28])([H:29])[H:30].[O:2]=[C:7]1[N:11]2[C:18]([C:8](=[O:3])[O:5][H:25])([H:42])[C:19]([H:43])([H:44])[C:20]([H:45])([H:46])[C:21]2([H:47])[C:17]1([H:40])[H:41]" energy=-31759.832499180022 dipole="1.320352554321289 0.9960070252418518 0.8679664134979248" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -2.83905506 -0.19135112 -2.86097288 0 -0.66375309 0.01770931 -0.00678652 -0.03837089 -0.45512664 0.21335533 0.11039094 O -1.33303511 0.09440322 1.11211205 0 -0.60067016 -0.02861056 -0.02596470 0.02674163 -1.44816911 0.27452660 0.54476887 O -3.29716825 -0.96884668 4.70048523 0 -0.56904024 0.01973674 -0.03541156 -0.05964683 1.54273236 -0.39328468 0.66052818 O 0.85747761 -3.62381840 -2.15373778 0 -0.60128522 -0.03839900 -0.00719946 0.00476929 -0.02629635 0.43550131 -0.07532195 O -1.55839646 -1.81510651 5.86787081 0 -0.62484628 0.01380965 -0.00591713 0.05250144 0.01176552 0.47273764 -0.56207299 C -1.80794597 -0.84493291 -2.85861135 0 0.79504365 0.00474946 0.01375832 -0.01216409 -0.72404242 0.24846546 -1.09938359 C -1.67881334 0.95556414 1.90964365 0 0.72596455 -0.03166614 -0.00407048 -0.01624176 3.39869928 -1.81924188 -1.23929572 C -2.09826827 -1.01042759 4.92429781 0 0.73371822 -0.03091159 0.03259981 -0.00376821 -2.01695395 0.66580534 -1.01205838 C 0.94872940 -2.42109799 -2.36971235 0 0.66096354 -0.03456093 -0.02580860 0.01862988 -0.61555398 -0.80804133 0.01528454 N 1.66859281 -1.93832922 -3.39058185 0 -0.56371439 -0.05924137 -0.04475113 0.02936366 0.61370015 0.86762327 -0.51179886 N -1.82726848 0.86883253 3.27260542 0 -0.33635682 -0.02863929 0.05601119 0.02482838 -1.03289425 -1.01170206 -0.09974551 N -1.07540345 -0.89895231 -1.74253857 0 -0.61843473 -0.02544019 0.00268815 0.07271102 1.26105833 -0.42793757 0.39293915 C -1.41793025 -1.57796884 -4.12559366 0 -0.65833324 -0.00218210 -0.00227000 -0.00198869 -0.02115413 -0.17348528 0.25958350 C 2.38891649 -2.76986241 -4.35143757 0 -0.18860117 0.04354442 0.05783936 -0.04513954 -0.29537120 -0.15295115 0.38890821 C 1.93394792 2.09841895 -0.68392950 0 -0.47859451 -0.02316890 -0.02021720 -0.01288162 -0.34624997 -0.14927050 0.04747077 C 1.33350217 1.30022061 -2.94108343 0 -0.48165417 0.00444904 0.03860860 -0.00530388 -0.55314839 0.00768591 0.29889661 C -1.25825262 2.40738916 1.91976607 0 -0.50369716 0.02462372 0.00399357 0.01612002 -1.51296067 1.00021827 0.24495120 C -1.14152491 -0.10646011 4.12123823 0 -0.03435909 0.06368998 -0.03496909 -0.01754184 0.08921919 -0.33953217 0.44110972 C -0.29161215 0.79591680 5.03215885 0 -0.25168753 0.01806481 -0.03134392 -0.01395439 0.32162327 0.09839950 0.52463746 C -0.10080852 2.09837127 4.25119686 0 -0.26889238 -0.02894195 0.00164818 -0.01388047 0.12834416 0.34374443 0.18709214 C -1.39673936 2.23946857 3.45385528 0 0.14635412 -0.02849328 -0.00144754 -0.00086931 0.65199858 1.33568859 0.51213646 C 1.01388991 1.14837193 -1.45251656 0 0.03876877 -0.00643952 -0.00912782 0.02096803 0.60551447 -0.18146694 -0.11088738 C 1.22612512 -0.29031122 -0.93720359 0 -0.31747738 0.01310195 -0.02562665 -0.02352520 -0.19308950 0.53702331 0.10128599 C 0.27356261 -1.41185391 -1.42650414 0 0.00149240 0.06209499 -0.02146727 -0.05950027 -0.37038264 0.00869146 0.82325947 H -2.31330729 -2.29766965 6.23876905 0 0.47314951 -0.00687097 0.00548690 -0.00762949 0.16775879 0.04235643 -0.01847347 H 1.71027970 -0.93690717 -3.49692774 0 0.36252713 0.01877600 -0.00067819 0.00100014 0.02469908 -0.31982711 -0.03018566 H -1.53345716 -0.44931322 -0.95927376 0 0.40458500 0.00638093 0.01459056 -0.00743182 0.22252649 0.00432780 -0.00002604 H -2.25503206 -1.53088629 -4.82045078 0 0.19744129 0.00268632 -0.01107340 -0.01915533 0.08079202 0.13296878 0.22410598 H -0.55637896 -1.10297465 -4.58387613 0 0.16720556 0.01002504 -0.01022002 0.01605884 0.12853177 -0.18684569 -0.05352536 H -1.21874523 -2.62336278 -3.89899564 0 0.19263233 -0.02161039 0.00779399 0.00197043 0.29607081 0.00183041 -0.13477540 H 2.99055552 -3.50929618 -3.81882715 0 0.13331866 -0.01901016 0.02027573 0.01222089 -0.10362714 0.08677762 -0.10769442 H 1.67675149 -3.29861021 -4.98706150 0 0.12165029 -0.01285991 -0.01182482 -0.02426025 0.12288198 -0.02168902 -0.00571084 H 3.04162669 -2.15500426 -4.97170687 0 0.11832520 0.01793359 -0.01627147 0.01783022 -0.17099546 0.02670787 0.17464423 H 1.75225878 2.00759840 0.38584471 0 0.12475229 -0.00655670 0.02051548 -0.00693543 0.14030182 0.06469608 0.06714667 H 2.97803593 1.86211050 -0.88955325 0 0.14524265 -0.00856772 -0.00788152 0.01916665 0.02216215 0.07293801 0.07696340 H 1.73139656 3.12592411 -0.98628944 0 0.14239463 0.01962329 -0.01028863 -0.00820741 0.13935682 0.00785556 0.05911868 H 0.62822562 0.71779668 -3.52968669 0 0.14283638 -0.01128401 -0.00617124 -0.02338467 0.01625956 0.03080979 -0.21195954 H 1.22429955 2.34569407 -3.23051333 0 0.15499167 0.02324253 -0.00011487 -0.00450363 0.08316454 -0.10488211 -0.13231172 H 2.35495138 0.97900313 -3.14470792 0 0.12921505 -0.00340941 0.00232762 0.02335181 0.05037308 0.05916815 -0.05903259 H -1.98015082 3.08454108 1.45754290 0 0.17521073 0.01336766 -0.00944635 -0.01850705 0.25711060 0.03662265 0.08768346 H -0.25159127 2.59812784 1.54297459 0 0.19631188 0.00462247 -0.00830208 0.02133309 -0.28197524 -0.29389736 0.04454428 H -0.49184689 -0.74847418 3.51806211 0 0.14029385 -0.01433834 -0.01750979 0.01999601 -0.19870792 0.05876296 -0.08715963 H -0.82938713 1.00599766 5.96347189 0 0.13391791 0.00844067 0.01966331 -0.01589175 0.11203551 -0.13467352 -0.16365156 H 0.66472393 0.32780486 5.28614235 0 0.13883500 -0.01066429 0.00261883 0.02558181 -0.31875047 0.06895013 0.02833365 H 0.06185253 2.95154881 4.91719818 0 0.13144907 0.01948064 0.01896797 0.00026553 0.08872463 -0.20964947 -0.18148308 H 0.76158994 2.01002812 3.58248544 0 0.12849854 -0.00672339 -0.01605674 0.01785448 -0.18135588 0.05114054 0.04515041 H -2.13792634 2.89534569 3.92805219 0 0.08742997 0.01745419 0.01209794 -0.02330400 0.22885653 -0.26448563 -0.02407971 H -0.01337546 1.46333802 -1.27180767 0 0.12106151 0.00887129 0.00450652 -0.02588874 -0.04044531 -0.19357853 -0.05272493 H 2.26149297 -0.58614248 -1.11210704 0 0.12563434 -0.00528894 -0.00576863 0.02236397 0.01935450 -0.00289554 -0.08966333 H 1.11233425 -0.25198668 0.14655641 0 0.13391089 0.00356773 0.02354928 -0.00914830 -0.01518109 0.04239935 -0.05486759 H 0.10830221 -2.02186799 -0.53612161 0 0.13626456 -0.01429645 0.02452629 -0.00795344 0.09540354 -0.10888736 -0.23895915 49 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:11]([N:14]([C:18]([C:12](=[O:2])[N:13]([C:17]([H:38])([H:39])[H:40])[H:31])([H:41])[H:42])[H:32])[C:16]([H:35])([H:36])[H:37].[O:3]=[P:25]([O:8][H:29])([O:9][H:30])[O:10][C:19]([C:21]1([H:46])[O:5][C:20]([O:4][H:26])([H:45])[C:24]([N:15]([H:33])[H:34])([H:49])[C:23]([O:7][H:28])([H:48])[C:22]1([O:6][H:27])[H:47])([H:43])[H:44]" energy=-46057.9559637867 dipole="0.5258083343505859 -0.9010162353515625 -0.8929846286773682" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -3.17786026 3.48239112 -1.16440153 0 -0.63882488 0.01504731 -0.00252792 -0.04070031 -0.28319436 0.00307249 0.21622804 O -2.63249326 1.96963084 3.08012342 0 -0.62106860 0.00461072 0.03900276 0.00165549 -0.14356840 -0.15824166 -0.24532944 O 4.16178179 1.80674744 -1.17318928 0 -0.93503129 0.14882573 -0.08640300 -0.00386408 -0.32134652 0.14203957 -0.46609569 O -1.09760416 -3.08879566 -1.82501018 0 -0.67780519 -0.01973839 0.05129784 0.02395911 0.04180018 -0.38952655 0.15616761 O 0.95656025 -2.09215403 -1.77080035 0 -0.41308242 0.00840718 0.04797317 -0.00777470 0.51783079 -0.17172225 0.47314984 O 0.44265106 -0.86375141 1.70031321 0 -0.63839030 -0.00146376 -0.06504673 0.00902200 0.21515436 -0.13592313 -0.06184683 O 0.52372795 -3.72192788 2.07113099 0 -0.66230112 0.05290604 -0.03452054 0.00702682 -0.09478853 0.00022705 -0.16881205 O 5.57062721 -0.11772545 -0.59071839 0 -0.78965199 -0.02982544 0.07038551 0.10368225 -0.32786748 -1.39959812 0.37021077 O 3.90711498 0.91630524 1.09119737 0 -0.78931028 -0.02323208 0.09156328 -0.08007091 0.31106696 -1.42929065 0.58048201 O 3.04149103 -0.47341952 -0.97999769 0 -0.53900659 -0.04940775 -0.04178460 -0.09536046 0.89673287 0.34881279 1.59466970 C -2.18350148 2.78148293 -1.28552425 0 0.79455400 -0.00097191 0.01233965 -0.02853682 -0.31764594 0.89559394 -0.80097228 C -2.61186004 2.39686394 1.93262470 0 0.70329225 0.02176384 0.03547236 0.00260916 0.44446689 -0.31381223 1.07814384 N -2.51645088 3.70548415 1.66747987 0 -0.57746595 0.04601862 0.07042739 0.00026132 0.16021599 0.75090253 -1.08492935 N -1.85986352 1.82238901 -0.42122924 0 -0.59444088 -0.01403540 0.06723916 -0.04978581 0.34001863 -1.15637696 0.89954805 N -0.14239582 -5.30946255 -0.12024292 0 -0.89475775 0.06300274 -0.01379809 0.03623212 0.26446798 0.48249581 -0.16257581 C -1.22679365 3.00142074 -2.43343616 0 -0.68547821 0.01148870 -0.01700448 -0.00318012 -0.05639892 -0.08140502 -0.02158641 C -2.39180803 4.75077343 2.68111324 0 -0.17573670 -0.06614461 -0.05829529 -0.01002069 -0.14211917 -0.59785903 0.09142773 C -2.64723635 1.41389012 0.75262719 0 -0.22244337 0.02601150 -0.07039014 0.04546608 -0.07448360 0.56865621 -0.39060119 C 1.69753301 0.02944382 -0.88816631 0 -0.01610579 -0.06152312 -0.01074225 0.09144546 -0.99358761 -0.17648822 -0.58252603 C 0.29132950 -3.35081792 -1.65711343 0 0.40826711 0.06446043 0.00268872 -0.04735198 -0.24543318 0.97329164 0.11145008 C 0.73067641 -1.14803004 -0.69908953 0 0.10681362 -0.05592804 -0.04718671 0.02242826 0.43618011 -0.24187589 0.31675118 C 0.94536608 -1.75780463 0.69919723 0 0.08561737 0.05665901 0.04547278 -0.02338039 -0.45893472 -0.76929104 0.73162442 C 0.20197816 -3.08445525 0.83191919 0 0.10998238 -0.03565380 0.06451531 0.01626516 0.30474022 -0.88087332 -0.19049519 C 0.59044325 -4.03443575 -0.30375051 0 -0.03266506 -0.06198105 0.02687170 -0.03937416 -1.11451912 0.05949148 -0.41543901 P 4.15640640 0.54609179 -0.41777369 0 1.76180851 -0.04439328 0.04257771 -0.00721740 -1.11783099 2.26151800 -2.21357632 H -1.20596910 -2.55803943 -2.63082480 0 0.44781461 0.00701326 -0.00852217 -0.00339271 0.20348997 -0.40749502 0.43354186 H 0.45549035 -1.32904863 2.56086159 0 0.46947280 -0.00579409 0.01034603 -0.00103779 0.04396791 0.31813607 -0.82775122 H 0.28580302 -4.66639662 1.96586001 0 0.46822774 -0.01004867 -0.00183032 -0.00162137 0.14476697 0.75754863 -0.03273959 H 5.61879253 -0.16751158 -1.55214763 0 0.51015651 -0.00077956 -0.01204596 0.00392787 0.74979591 -0.12778577 -0.17694320 H 4.57263947 1.60278678 1.20864809 0 0.51682049 0.00971860 0.00398438 0.00680982 -0.18259023 0.40614679 0.57286984 H -2.60024452 3.98096251 0.69556797 0 0.38354215 0.00507428 -0.01829902 -0.00260742 -0.14859039 0.00822326 0.34242767 H -0.99393654 1.33662856 -0.57610077 0 0.36264008 -0.00854865 -0.00156560 0.01627061 -0.06034689 0.05352738 0.09740214 H -1.14592922 -5.14993286 -0.24268860 0 0.38388908 0.00505447 0.00195351 -0.01382151 0.53606707 -0.15545827 -0.15335448 H 0.18294173 -6.01371670 -0.78329450 0 0.36844200 -0.01105538 -0.00529164 0.00880286 -0.30620334 0.30278981 0.30510807 H -1.09340835 2.07165384 -2.98290157 0 0.17612556 -0.01760020 -0.01286001 -0.00078221 0.18249136 0.02277805 -0.05664712 H -0.26982704 3.34490991 -2.04448748 0 0.19263087 0.01026042 0.00818705 0.01863948 0.08647855 -0.06967888 -0.10583088 H -1.64140594 3.75887394 -3.09734416 0 0.21202734 0.01553528 -0.01112891 -0.01108015 0.06282846 -0.14126773 0.15844734 H -1.55737066 4.51871061 3.34628057 0 0.12378887 -0.01350486 0.01529152 0.02248197 -0.14902993 0.06047003 -0.04147734 H -3.30731440 4.79887724 3.27384615 0 0.11849025 -0.00616718 0.01246801 -0.02693619 0.14755693 0.08556943 0.03925118 H -2.21647072 5.71663666 2.20524859 0 0.11856832 0.02574304 -0.01537663 0.00458817 -0.04961278 -0.26920789 -0.05533723 H -3.68986273 1.29716551 0.45489839 0 0.15538709 0.00003118 -0.01020968 -0.02670074 0.03661534 0.01333490 -0.03847091 H -2.28251648 0.44927609 1.10778022 0 0.16672078 -0.02376955 0.01235142 0.01139152 0.03126081 0.29783693 -0.01833539 H 1.44732332 0.55905759 -1.81323361 0 0.11568747 0.01177051 -0.03121569 -0.00222217 0.27430063 -0.13820718 0.08638807 H 1.57067561 0.73623866 -0.05894800 0 0.14361688 0.01844737 0.03004077 -0.00177371 0.11265948 -0.31591693 -0.07591356 H 0.63756222 -4.00880909 -2.46124959 0 0.05716386 -0.02411904 -0.02690468 0.01004024 0.21593615 0.46363550 -0.05911459 H -0.29902086 -0.78247529 -0.75458175 0 0.08966073 0.00505187 0.00064515 -0.03065217 0.05712390 0.05153454 0.03928270 H 2.01304412 -1.94430411 0.86235929 0 0.11210877 -0.00294339 0.00618438 0.02947781 -0.10096511 0.03045228 -0.10163593 H -0.87744981 -2.89879084 0.78996688 0 0.10150328 0.00312071 -0.00017460 -0.02890356 0.09897460 0.11060293 -0.05968484 H 1.66663456 -4.23288822 -0.25079808 0 0.13882878 -0.00746301 0.00545059 0.02601175 -0.24098028 0.05433270 -0.08334026 60 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:11]([N:15]([C:12](=[O:2])[C:19]([H:40])([H:41])[H:42])[H:36])[N:17]([C:23]1([H:51])[O:6][C:24]([C:22]([O:5][H:31])([H:49])[H:50])([H:52])[C:26]([O:8][H:33])([H:54])[C:27]([O:9][H:34])([H:55])[C:25]1([O:7][H:32])[H:53])[H:38].[O:3]=[C:13]([N:18]([C@@:29]([C:14](=[O:4])[N:16]([C:21]([H:46])([H:47])[H:48])[H:37])([C@:30]([O:10][H:35])([C:28]([H:56])([H:57])[H:58])[H:60])[H:59])[H:39])[C:20]([H:43])([H:44])[H:45]" energy=-43543.16041109556 dipole="0.26232126355171204 -0.3192327916622162 0.7267088294029236" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 2.43392181 3.04643893 3.85511565 0 -0.69397080 0.01093748 0.01058697 -0.06500202 -0.43943229 0.06554598 -0.03324686 O 6.34476089 2.50453663 3.00332665 0 -0.61102903 -0.01019393 -0.04414155 0.02257028 -0.49339345 -0.00769472 0.36685979 O -1.54414034 -1.43806636 -3.34428334 0 -0.64226151 -0.03943345 -0.00099084 0.01361106 -0.13729289 -0.17516765 0.12688908 O -6.19970703 -0.53568685 -2.53081656 0 -0.60429424 0.02119751 -0.00365919 -0.02925802 0.24258034 -0.35549042 0.11022622 O 2.56421304 -2.64811420 0.96852970 0 -0.61748993 0.07469121 0.00311764 -0.02765552 -0.10753716 0.11715665 0.00642817 O 2.55173564 0.18066545 1.73399591 0 -0.38240120 -0.00081997 -0.02570025 -0.01911859 -0.57369345 -0.21824791 -0.55414188 O 3.10383463 3.20487642 -0.30900815 0 -0.63216716 -0.05878270 -0.00727814 -0.03955523 -0.00856968 -0.37134501 0.27639011 O 0.34580129 -0.66764462 -1.10702932 0 -0.63202292 0.01207227 0.05664253 0.02698440 0.27305689 -0.06686068 -0.14557900 O 2.10384560 1.38522947 -2.22885537 0 -0.64442772 -0.04609767 0.04865983 -0.01736376 -0.10731703 0.14714867 0.15842344 O -3.97481465 -1.05812669 0.16318588 0 -0.62373209 -0.05554865 -0.01424448 -0.02532563 -0.61856300 0.30703393 0.16472748 C 3.54278040 2.71808696 3.47596860 0 1.03288651 0.00056903 0.00059892 0.00959320 -2.72452974 -0.18225689 -0.68697774 C 5.91159964 2.90423489 4.07468987 0 0.85445583 -0.00575204 -0.02014569 -0.02227185 1.31436551 -0.29522717 -0.82043654 C -2.22034764 -0.44630763 -3.10438991 0 0.81580365 -0.03074259 -0.00042066 -0.00502107 1.38528168 -0.45730141 -0.74447298 C -5.65777063 -1.62546349 -2.38136125 0 0.70229757 0.01486251 -0.00245423 -0.04644838 -0.10596871 1.75261641 -0.48009908 N 4.56651449 3.04029655 4.31943941 0 -0.79772127 -0.00582423 -0.01697486 0.00328989 2.19242859 0.00706892 0.61841774 N -6.35375309 -2.77111983 -2.40942860 0 -0.58585012 0.01344522 -0.00913796 -0.08541349 0.05154225 -1.18539560 0.11271074 N 3.73216605 2.07562733 2.28014016 0 -0.77563828 -0.02985572 -0.02697863 -0.05028694 0.94981778 0.15493241 0.40034989 N -3.43309402 -0.50033718 -2.55528402 0 -0.60080981 -0.07972801 0.01040312 -0.03544187 -1.85402036 -0.38003796 0.89617097 C 6.89260530 3.27236462 5.17154741 0 -0.67973429 -0.00021487 0.00167304 0.01917363 -0.32020894 0.11323583 0.23169009 C -1.68892527 0.92715365 -3.44032335 0 -0.71978462 0.01091537 -0.01764279 0.00810084 -0.11273528 0.00698056 0.07284974 C -7.80578232 -2.84079313 -2.56234384 0 -0.17189017 0.00950418 0.00787121 0.08746307 0.18496169 0.45572940 0.06404933 C 1.39240599 -1.93375468 1.39610744 0 0.00542098 -0.01366461 -0.03980261 0.09293412 0.13760835 -0.35425818 0.23984353 C 2.64154840 1.57985413 1.47531819 0 0.38162541 -0.03749334 0.05140980 0.04724113 0.21660092 -0.25105906 0.14786232 C 1.45387173 -0.44075912 1.03755748 0 0.11244585 0.01412484 0.02448942 0.06357817 0.36017919 -0.40740657 -0.31754130 C 2.94506574 1.80561006 -0.01153811 0 -0.02329103 0.07802842 -0.03506871 0.00683794 0.14939466 0.28389886 0.39250866 C 1.56564987 -0.24473901 -0.48929900 0 0.07999797 -0.02721792 -0.02397971 -0.06600347 -0.01810019 0.50204235 -0.76560611 C 1.79373181 1.23280656 -0.83815145 0 0.11112075 0.00543282 -0.08153974 0.01641521 0.83940274 0.62566727 0.02810568 C -2.49418354 -2.77855873 -0.50599480 0 -0.61726511 0.00452536 -0.00667517 -0.01059481 -0.14186713 -0.21342492 -0.33244607 C -4.14228487 -1.73949134 -2.17468667 0 -0.13440558 0.07985668 -0.01450552 0.06516642 0.26034096 -0.03923557 -0.21825223 C -3.86668444 -2.15050435 -0.71470630 0 0.26962671 0.05479437 0.04638864 0.00918456 0.95981503 -0.32876241 0.31126130 H 2.48877525 -3.59393263 1.17639625 0 0.42564020 -0.01265725 0.00157808 0.00178743 -0.20969278 0.79567212 -0.06547520 H 3.77558684 3.59273601 0.28230923 0 0.44967735 0.00622155 0.00674884 0.00699036 -0.49715754 -0.53239655 -0.37497193 H 0.44069466 -0.65808660 -2.08087516 0 0.47008777 0.00089985 -0.01207649 -0.00116260 -0.01949289 -0.08952094 0.84409761 H 2.41765833 2.29864764 -2.37149072 0 0.45879775 0.01041573 -0.00107240 0.00493684 -0.28837469 -0.70405912 0.27596304 H -3.23360300 -0.47731078 -0.02494984 0 0.43784067 0.00616685 -0.00135517 0.00904396 -0.00649536 0.02393498 0.01260662 H 4.27800035 3.43975806 5.20255995 0 0.42355523 0.00606033 0.01345838 -0.00458008 -0.17978787 -0.12890886 -0.33497766 H -5.85240173 -3.63625193 -2.28725171 0 0.35019201 -0.01733987 0.00200279 0.00753075 -0.09839486 0.16763057 -0.05329387 H 4.64819908 1.65174913 2.15172315 0 0.41474748 -0.00712646 -0.00253108 0.01451618 -0.28223610 0.26208520 -0.18009761 H -3.94894242 0.36075619 -2.44209385 0 0.38263848 0.01497653 0.00120480 -0.01029367 -0.13161255 -0.26182565 -0.01628429 H 6.77674294 4.32600737 5.43718243 0 0.18732312 0.02259740 0.00340922 0.00003532 -0.01862564 -0.12707345 0.10024817 H 6.71050024 2.65801978 6.05690193 0 0.18867438 -0.01487591 0.01731757 -0.00159761 -0.01971332 0.16630802 -0.02499855 H 7.91997766 3.10608602 4.83486605 0 0.21595852 -0.00409692 -0.00858674 0.02044359 -0.45630702 -0.00654854 -0.09455647 H -1.63511908 1.52419376 -2.53230762 0 0.18785660 0.01077863 0.01812075 0.00337596 -0.01574946 0.15810110 -0.07622819 H -0.69176537 0.82771432 -3.86796904 0 0.21166199 -0.00384472 -0.00941211 0.01881033 -0.20172131 -0.00518697 0.10190802 H -2.34915519 1.40393841 -4.16254187 0 0.19452557 0.00729194 -0.01617813 -0.01199065 0.02067230 0.15250175 0.06065598 H -8.28580856 -2.30069280 -1.74343979 0 0.12711406 0.01837713 0.02390984 -0.00639711 -0.02012725 -0.07622248 -0.15228926 H -8.10208511 -2.37527943 -3.50448561 0 0.12769258 0.01609980 -0.02600300 -0.00160006 -0.00600700 -0.06119796 0.14526506 H -8.13815784 -3.87975264 -2.55262160 0 0.11943115 -0.02945462 0.00031082 -0.00823932 0.23030810 0.16045314 0.01323427 H 0.50809306 -2.37830830 0.92777950 0 0.10564625 -0.01295163 -0.02145612 -0.02356571 0.02997726 0.31658724 -0.02598434 H 1.27981389 -2.03228402 2.48033547 0 0.08273746 -0.00018823 0.03215093 0.00411563 0.03059902 0.15975744 -0.05767696 H 1.70130348 2.08215261 1.73489881 0 0.09294062 0.01792554 0.01114112 -0.02977086 0.35854492 0.03267727 0.17836240 H 0.51909357 0.02097197 1.37237513 0 0.09111066 0.01126435 0.00950723 -0.02555381 -0.05593063 -0.08355652 0.00759978 H 3.86597276 1.26793432 -0.26549897 0 0.11461572 -0.01310598 -0.00914458 0.02264761 -0.09333682 -0.00565819 0.02168811 H 2.40602303 -0.83659381 -0.86904746 0 0.12042183 -0.01914979 -0.00904848 0.02227226 -0.08371323 0.10241272 0.13658990 H 0.88215625 1.79374695 -0.60293770 0 0.08796465 0.01581787 0.00221937 -0.02386238 -0.00318957 -0.07308488 0.03540900 H -1.71322536 -2.04908085 -0.70151550 0 0.19736877 0.01547983 -0.00842408 0.01655594 0.13024320 -0.04545118 -0.10005816 H -2.36579299 -3.62522459 -1.17987061 0 0.16232158 -0.01454965 -0.01492742 0.00225743 0.18444709 0.02361876 0.01917453 H -2.40686750 -3.12591243 0.52332956 0 0.16230638 -0.00524344 0.02088023 -0.00167641 -0.05255638 0.05375789 -0.05315170 H -3.79568076 -2.54707360 -2.81937289 0 0.15272659 -0.01724814 -0.01643106 0.01467194 0.21298468 0.10981465 -0.02574740 H -4.60455036 -2.89694142 -0.41980991 0 0.08096027 -0.02102174 0.01504707 -0.01740118 -0.21487342 0.26100942 0.05649875 39 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:5]1[c:14]2[c:12]([H:25])[c:10]([H:23])[c:9]([H:22])[c:11]([H:24])[c:13]2[N:4]=[C:8]([C:19]([H:32])([H:33])[H:34])[N:15]1[H:26].[O:2]=[C:6]([N:17]([C:21]([C:7](=[O:3])[N:16]([C:20]([H:35])([H:36])[H:37])[H:27])([H:38])[H:39])[H:28])[C:18]([H:29])([H:30])[H:31]" energy=-26933.48485634661 dipole="-0.43754932284355164 -0.18553045392036438 -0.44775259494781494" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.30629045 1.63921738 0.52094275 0 -0.67185283 0.01400174 0.02564007 -0.01286212 -0.24970448 0.57147658 0.33868927 O -2.45862937 -0.85926723 3.55687857 0 -0.66066492 -0.02646305 0.01474298 -0.02114658 -0.24374466 -0.12674057 -0.23121047 O -1.77660716 -1.40190160 -0.37597594 0 -0.65131408 -0.01682695 -0.01703926 0.01642997 -0.18521139 -0.21606423 0.07443715 N 2.51365185 -0.19911252 -2.25750637 0 -0.65576112 0.05294099 0.02107632 0.01263868 -0.85162848 -0.87209892 0.27108377 C 1.02565610 1.11639297 -0.32153821 0 0.79345846 -0.01708044 0.01570770 -0.02941353 -0.73411912 0.46063128 1.08273840 C -1.72658932 -0.02292534 3.04117346 0 0.82840484 -0.01515876 -0.00605182 -0.02522621 -0.16907674 -0.92447519 1.30982852 C -2.78817391 -1.25715506 0.31158349 0 0.73334181 -0.03934494 -0.01962499 0.02680589 0.48893028 0.19050077 -0.18595338 C 1.45887113 -0.76897222 -1.72245753 0 0.69761544 0.01447528 0.01596176 -0.00564308 1.50523221 1.19065106 -0.62148952 C 4.46274471 2.92672825 -2.02633071 0 -0.07496277 -0.00326495 0.00738760 -0.01144544 -0.42120036 -0.83466071 -0.13725904 C 3.74802017 3.62862062 -1.04955494 0 -0.19121049 -0.01285079 -0.00852157 0.00185689 -0.59170407 -0.27810076 0.30814907 C 4.04062462 1.65030205 -2.41773558 0 -0.26588741 0.00339301 0.00053174 0.00175413 0.62065363 0.76579911 -0.06452525 C 2.61181092 3.05498147 -0.46964213 0 -0.05851986 -0.02415758 -0.01318043 -0.00078546 0.40647835 0.25155228 -0.20278932 C 2.90970206 1.06886053 -1.84297812 0 0.40993243 -0.04402950 -0.01796892 -0.00900245 -0.31657439 -0.29982871 0.08719198 C 2.19486976 1.77462626 -0.86971807 0 -0.29467571 0.03091104 0.00584807 0.01446838 0.48635548 0.02952913 -0.32686204 N 0.71905148 -0.14721043 -0.73639798 0 -0.68475187 -0.00299453 -0.00242903 0.01433569 0.87724936 -0.46339625 -1.23948979 N -3.68693709 -2.23171902 0.48790699 0 -0.56430078 -0.07902487 -0.03344833 0.02054282 -0.60321331 -0.15682714 0.24348460 N -1.96971428 0.51043504 1.84753573 0 -0.61935472 -0.03427992 -0.04220596 -0.06587805 -0.30392203 0.80066335 -1.49922681 C -0.48339665 0.45059660 3.75559306 0 -0.68716949 -0.00164148 0.01136633 0.00677021 -0.00700980 0.04536584 -0.13015245 C 1.04138672 -2.12457061 -2.19637728 0 -0.62720054 0.00233084 -0.00208843 0.00569230 -0.11743801 -0.11274806 -0.00708573 C -3.58203173 -3.56415462 -0.10430466 0 -0.16964078 0.08038086 0.03512788 -0.00239747 0.29096597 0.27262655 -0.05760815 C -3.07370019 0.08741996 0.98698127 0 -0.21805540 0.03703338 0.06095507 0.06914919 0.14527467 -0.20001003 0.78849602 H 5.34366035 3.36955595 -2.48184848 0 0.13627574 0.01203044 -0.01257988 0.02413696 -0.16604617 -0.10678466 0.07928421 H 4.07443571 4.61817408 -0.74235219 0 0.14542311 0.02566989 0.00787349 0.00861122 -0.09772106 -0.20916930 -0.04171081 H 4.58514833 1.09433496 -3.17345905 0 0.16631955 -0.01485778 -0.01829035 0.01217159 -0.11681662 0.05980488 0.12820865 H 2.05277658 3.59932852 0.28816605 0 0.14720894 0.01511597 0.02174112 -0.01648426 0.06798756 -0.25470433 -0.19746007 H -0.17401527 -0.54672897 -0.45296898 0 0.44753408 -0.00731142 0.00304787 -0.01378555 -0.16942091 -0.04133373 0.16410975 H -4.45269537 -2.05116367 1.11958206 0 0.36548445 0.00058009 0.01291654 -0.01437617 0.26820159 -0.03751790 -0.10142864 H -1.28146684 1.15370524 1.46796024 0 0.41430554 0.01172075 -0.00640056 0.01340416 -0.04177392 -0.31230152 -0.17617069 H -0.56840497 1.51718152 3.95233321 0 0.18544917 0.02093318 0.00425667 -0.00351434 0.18258423 0.03793717 -0.00838367 H 0.38411090 0.26616678 3.12462521 0 0.19079064 -0.00493312 -0.01378442 0.01673402 0.06526946 0.16973434 0.03943425 H -0.37999660 -0.09225480 4.69354343 0 0.20039766 -0.01252502 0.01764212 -0.00097564 -0.09823117 0.07829690 -0.17313470 H 0.01415644 -2.08958530 -2.56933522 0 0.18873487 0.00226889 -0.00766102 -0.02179577 0.09280677 -0.06455138 0.17607021 H 1.69827926 -2.47073984 -2.99964333 0 0.20036401 -0.00419602 -0.01638302 0.01536515 -0.10227933 0.28627077 0.29749024 H 1.08727741 -2.83839488 -1.36962533 0 0.18215160 -0.01409639 0.01761396 0.00233275 -0.13164352 0.07995780 -0.10112467 H -3.71679258 -3.49964643 -1.18568957 0 0.11878848 0.00863547 -0.02915033 -0.00298602 0.03901140 -0.09345638 0.11081890 H -2.59420061 -3.98212814 0.10140452 0 0.13082127 -0.00556214 0.00850607 0.02910494 -0.15380187 0.05506613 -0.05817344 H -4.34241676 -4.22412729 0.31623331 0 0.12460297 -0.01762720 0.01365930 -0.02147717 0.10886984 0.26242185 -0.01413875 H -3.98448849 0.00949176 1.58205926 0 0.13121389 0.00028782 0.02207858 -0.01779068 0.08028448 0.08724086 0.01333334 H -3.23226690 0.83563900 0.21093687 0 0.15674809 0.02187021 -0.01897154 -0.00005816 0.14598943 -0.09384803 0.05789181 50 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:8]1[C:14]2=[C:13]([N:5]=[C:12]([N:15]([H:30])[H:31])[N:16]1[H:32])[N:18]([H:34])[C:23]([H:43])([H:44])[C:24]([C:10](=[O:3])[O:6][H:28])([H:45])[N:19]2[H:35].[O:2]=[C:9]([N:20]([C@@:26]([C:11](=[O:4])[N:17]([C:22]([H:40])([H:41])[H:42])[H:33])([C@:27]([O:7][H:29])([C:25]([H:46])([H:47])[H:48])[H:50])[H:49])[H:36])[C:21]([H:37])([H:38])[H:39]" energy=-37632.8124403281 dipole="-1.404772400856018 0.6270557045936584 -0.07741335779428482" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -1.41141212 -0.44581041 0.49973896 0 -0.66561800 -0.01393845 0.01882781 0.02275697 0.40583888 -0.25679734 0.74876243 O 5.36538792 -1.49843049 0.58749491 0 -0.66392273 0.00737980 -0.00101559 0.04650193 0.25310099 0.26520687 -0.11484579 O -1.59542215 6.00123549 1.25234210 0 -0.58510453 0.06082526 -0.01295297 -0.03320197 0.65495890 -1.34396911 0.18363036 O 1.07519805 -3.77506423 1.46014905 0 -0.64648014 -0.03587937 0.00304519 -0.00469456 -0.23762263 -0.08703338 -0.39091834 N -3.60019255 1.15006328 -2.43642831 0 -0.78216064 0.03935215 0.02559307 0.00107298 0.63063776 0.59405982 0.68681723 O -0.22482543 4.33450365 1.94114137 0 -0.62741548 -0.05107738 -0.01351678 -0.00223321 -0.79637390 0.17134666 -0.56830555 O 1.74342680 -3.51999831 -1.21200764 0 -0.65664464 0.06458560 -0.02914774 0.01445298 0.38545015 -0.45756519 0.01021312 C -2.07279849 0.09222081 -0.38111812 0 0.72794008 -0.04840732 -0.00078022 0.00980383 1.52939785 1.69164276 1.81693375 C 4.27966118 -2.05107403 0.67116302 0 0.81492013 0.01448285 -0.00933631 0.00343905 1.66744387 -0.88062191 0.37105244 C -1.29090166 4.82000685 1.25379539 0 0.76598054 0.00198113 0.02455750 0.04110029 -0.71159941 1.18158972 -0.36090511 C 1.29636765 -2.57759523 1.61170697 0 0.71034652 -0.02113805 0.02086807 -0.01026355 0.56280309 -0.81673193 -0.40463668 C -3.43967581 -0.12306512 -2.26866174 0 0.95336115 -0.01560943 0.00172489 -0.00720263 -0.08513413 0.86870557 -0.54820871 C -2.97609448 1.98902917 -1.54311001 0 0.55503744 0.03257577 -0.04605397 -0.03846191 0.20789847 0.21515937 0.42296576 C -2.20400763 1.54238260 -0.48752987 0 -0.29441187 0.07442954 0.08629132 0.05868884 -0.93455893 -0.56938869 -0.83726585 N -4.11207438 -0.89156419 -3.14642096 0 -0.98299724 0.00157640 0.01612076 -0.02365675 -0.31259173 -1.39427900 -0.59265554 N -2.65355682 -0.70618260 -1.31998765 0 -0.71756774 0.00522462 0.00529670 0.02035968 -1.46477497 0.49433300 -1.26056778 N 1.20994568 -2.05253172 2.83768630 0 -0.56358236 0.06946936 0.01142673 0.00705877 0.08769045 0.87291670 0.73299736 N -3.19534206 3.33485198 -1.74357343 0 -0.58329666 0.00954915 0.04124536 0.04476628 0.19212131 0.12966631 0.41596335 N -1.61749279 2.45585227 0.41681251 0 -0.45637956 0.00509342 -0.04520968 -0.07163024 0.61378628 0.32539302 0.26365909 N 3.17800927 -1.33561313 0.43427277 0 -0.60070753 -0.04162103 -0.01450182 -0.06904417 -2.16875648 0.32408768 0.09094073 C 4.23080635 -3.50976801 1.07527435 0 -0.66012818 -0.00386905 -0.00140745 0.00130487 -0.18057548 0.11701236 -0.19646959 C 1.44331813 -0.66047609 3.21939397 0 -0.19168624 -0.08150015 -0.02272908 -0.01429701 0.00288166 -0.09644994 -0.34461018 C -2.40438819 4.32881498 -0.98042852 0 -0.00716488 -0.07441014 -0.01310880 -0.03284749 -0.07989234 -0.25860882 -0.45781001 C -2.17581797 3.83398318 0.46700892 0 -0.09975789 -0.07284835 -0.03678108 0.00885360 0.60264945 -1.79364502 0.02220142 C 1.62590110 -1.32358205 -2.09556246 0 -0.53205967 -0.02742561 0.01456868 0.00316336 -0.04733159 -0.17201062 0.43549049 C 1.73927939 -1.69594491 0.43072867 0 -0.11518431 0.00322349 -0.01319363 0.08966089 0.16632392 0.52973700 -0.16608182 C 1.24823427 -2.23707414 -0.92839992 0 0.25314161 -0.04817096 -0.03499966 0.05152072 -0.05987637 -0.04278471 -0.18599167 H 0.18189281 5.11064529 2.35669613 0 0.47387585 0.00787631 0.00558288 0.00656358 -0.06076455 -0.15770651 -0.02776443 H 1.52405417 -4.06317759 -0.44048491 0 0.46084312 -0.00632304 0.00980753 -0.00140841 -0.03227760 0.07291336 -0.06242596 H -3.66356063 -1.75857115 -3.41477966 0 0.40188074 -0.01345886 -0.00218530 0.00480875 -0.34053671 0.22724770 -0.14396021 H -4.53316784 -0.33019030 -3.88037920 0 0.43836084 0.00997401 -0.00673580 -0.00749058 0.22447222 -0.46570122 0.20023659 H -2.78557968 -1.67817664 -1.08800614 0 0.41764569 -0.01474823 0.00551087 -0.00207326 0.28742224 0.02656415 0.02370008 H 0.94065791 -2.70186472 3.56111598 0 0.36973357 -0.01102001 0.01309789 -0.00507533 0.02350704 0.01091190 -0.24465944 H -3.52604175 3.57010150 -2.67512155 0 0.36851200 0.00234504 -0.01668301 -0.00701069 0.15018754 0.03547353 0.54958206 H -1.17303395 2.08103800 1.26109672 0 0.34713352 -0.00745202 0.01594640 0.01105170 -0.60294271 0.22343653 -0.78295583 H 3.39187646 -0.39070466 0.15873022 0 0.36549357 0.01590029 -0.00615422 0.00382675 -0.02849785 -0.05911751 0.03812512 H 3.76809072 -3.60706902 2.05385280 0 0.18398340 -0.00166483 0.01997005 -0.00962510 -0.15145124 -0.15111682 -0.04335786 H 5.24994183 -3.88921499 1.12709963 0 0.19551581 -0.00491176 -0.00051930 0.02151691 -0.11252981 0.26087576 -0.00698580 H 3.68259525 -4.08372545 0.33455068 0 0.19340406 -0.01063189 -0.01762326 -0.01029410 -0.16664577 -0.05531304 0.16793284 H 0.73358768 -0.00961154 2.70490479 0 0.11862201 0.01148725 -0.01609518 -0.02333456 0.08425316 0.01872879 0.10032231 H 2.46242929 -0.36463389 2.96295142 0 0.12574455 0.00173467 -0.00958049 0.02935376 -0.13190871 0.04408842 0.06351889 H 1.30619001 -0.54428422 4.29556608 0 0.12841845 0.00093176 0.02975961 -0.00434495 0.00170414 -0.14011997 -0.22139899 H -1.43656838 4.48206997 -1.47019863 0 0.10015599 -0.00336464 -0.01446456 0.02786308 -0.03896440 0.01581664 0.22454564 H -2.93299770 5.28794956 -0.96240413 0 0.12646827 0.02682707 0.00324344 -0.01869291 0.09517411 -0.34749541 0.02792451 H -3.14494801 3.79548049 0.97299105 0 0.14195418 -0.00817976 0.00856321 -0.02667519 -0.00418215 0.35609466 0.04121529 H 2.70828485 -1.30088925 -2.22405457 0 0.16800748 -0.00544825 0.00003408 0.02328202 -0.09426045 0.01563846 0.00335268 H 1.17145276 -1.70507252 -3.00979233 0 0.16015106 -0.01305385 -0.01681882 -0.00897411 0.06241245 0.03545891 0.08849043 H 1.25600433 -0.31569231 -1.90785670 0 0.14607060 0.02012898 0.00641158 -0.00995018 0.02967699 0.02627905 -0.07684703 H 1.19706523 -0.76044399 0.55673265 0 0.15487541 0.02327117 0.00135101 -0.01610891 0.06176409 0.13294005 0.03908121 H 0.16023968 -2.30313253 -0.88869035 0 0.06440755 -0.00348124 -0.00314191 -0.03194163 -0.14246264 0.26306689 0.27159950 65 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:8]1[C:14]2=[C:12]([N:4]=[C:11]([H:35])[N:16]1[H:37])[C:15]([C:28]([N+:32]1([H:65])[C:29]([H:60])([H:61])[C:25]([O:6][H:34])([H:54])[C:26]([C:23]([O:5][H:33])([H:50])[H:51])([H:55])[C:30]1([H:62])[H:63])([H:58])[H:59])=[C:13]([H:36])[N:17]2[H:38].[O:2]=[C:9]([N:19]([C@@:31]([C:10](=[O:3])[N:18]([C:22]([H:47])([H:48])[H:49])[H:39])([C:27]([C:24]([S:7][C:20]([H:41])([H:42])[H:43])([H:52])[H:53])([H:56])[H:57])[H:64])[H:40])[C:21]([H:44])([H:45])[H:46]" energy=-51313.84174637796 dipole="1.166946291923523 -0.019811490550637245 -0.11390279233455658" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 2.74621248 -1.87858081 -5.49708223 0 -0.60536987 -0.01280356 -0.03661771 0.02685617 0.10021336 -0.08739418 -0.32216239 O -1.94547534 2.04620767 -1.13662899 0 -0.66431564 0.03807909 -0.02730020 0.00644013 0.30421069 0.44739875 -0.10457728 O -4.16695595 1.04068661 3.00824547 0 -0.59089351 0.02070315 0.03347953 -0.01033878 -0.01182457 -0.32705095 -0.54018956 N 0.55473846 -0.88757831 -2.29893899 0 -0.55480301 0.03988090 -0.04354104 0.03750656 -0.60794944 -1.24693394 -0.35021693 O 4.79714346 1.16950428 0.53959465 0 -0.66775882 -0.01572938 0.04063640 -0.05838341 0.32288945 -0.06887513 -0.11863998 O 1.61071134 1.89144444 3.34858894 0 -0.63200116 -0.04785132 -0.03910408 0.01475998 0.15191482 0.28671569 0.16860755 S 0.12819809 -2.45654511 1.79966891 0 -0.15985909 -0.04861701 -0.01450840 -0.01201810 -0.00146631 -0.07644168 0.34665465 C 2.07260203 -1.53495383 -4.54190302 0 0.70841986 -0.03750660 -0.01201172 -0.01364113 2.29177785 0.21563578 -2.21318150 C -2.53666806 1.03439617 -0.78974926 0 0.79885578 0.02085035 0.00410132 -0.00392814 0.32953596 -0.05062547 -1.20345199 C -4.43314505 0.11412491 2.24910593 0 0.67510593 0.02191326 0.03769314 -0.02421061 0.44868934 0.97502226 0.67184967 C 0.37344617 -2.02679443 -2.93841672 0 0.37504393 0.02569812 -0.03363752 0.03533130 0.95371962 1.86386883 0.41047734 C 1.49219811 0.00966978 -2.79532170 1 0.25283501 -0.01588267 0.03769128 -0.06279205 -0.12911704 0.34082451 0.37559730 C 2.80217028 1.83692515 -3.20957375 0 -0.03873069 -0.02488278 -0.05538128 0.00467191 -0.46210209 -1.32454312 -0.19740558 C 2.25698566 -0.26205075 -3.88981318 0 -0.08831115 0.05570093 -0.04396160 0.05923376 -0.26455745 0.47821870 0.45164463 C 1.84780741 1.34244537 -2.34968948 0 -0.21158442 0.01417773 0.01676748 -0.04196625 -0.91709101 -0.40825552 -0.19815335 N 1.12314236 -2.38421988 -4.05115318 0 -0.58415890 0.02086055 0.01117974 0.00267361 -1.61460555 0.51264423 1.96675563 N 3.06266999 0.84100938 -4.14620399 0 -0.33304340 -0.01183152 0.02833816 -0.03663551 0.30691886 0.00496539 -0.45440084 N -5.55572462 -0.60746258 2.36071825 0 -0.56706542 0.02628518 0.06591742 -0.05371320 -0.44979835 -0.79016286 -0.33772257 N -2.87725616 0.87137765 0.48615879 0 -0.59695649 -0.06262006 0.02814998 -0.02910608 -0.91781199 -0.60019845 1.41278219 C 0.88298768 -3.42013836 0.46688873 0 -0.45039609 0.01146144 0.03543752 -0.01698569 -0.15583137 0.20828047 -0.15397601 C -2.87658143 -0.02875318 -1.81427670 0 -0.67282975 0.00632297 -0.01136441 -0.00310362 -0.01501276 0.14156875 0.17857371 C -6.56916189 -0.37367243 3.38960767 0 -0.17281832 -0.00876307 -0.05955937 0.06079150 0.23182869 0.28507540 0.11632407 C 4.25081110 0.19802110 1.44613802 0 0.05796276 0.07019547 -0.05360380 -0.00092421 0.19534568 -0.31098345 0.43347171 C -1.26337171 -1.69829893 0.92261732 0 -0.25364631 0.00008948 0.03547990 -0.00789319 -0.25965512 0.26760006 -0.34256542 C 2.57573271 1.92504787 2.29418921 0 0.22964250 -0.02392737 0.03526216 -0.05553453 -0.34755278 0.27738187 0.86592239 C 2.77872491 0.49620920 1.77954137 0 -0.23457788 0.01389164 -0.01396741 -0.00310648 0.48952791 -0.26979196 -0.03257519 C -2.28265834 -1.06866837 1.87442195 0 -0.25071284 -0.00383224 -0.03281669 0.01985092 0.32789057 -0.39878142 0.28299600 C 1.23033988 2.03967476 -1.18177259 0 -0.11163460 -0.02249849 0.00475200 0.03652931 -0.18915181 0.13387588 -1.51952434 C 2.01067424 2.69647837 1.09418702 0 -0.24364832 -0.04292756 -0.03118203 -0.00023560 0.29361257 0.95281976 0.75191784 C 1.89689386 0.43885133 0.54305875 0 -0.12921293 0.04606133 -0.00037203 0.01774197 0.14580944 -1.48460603 0.65712458 C -3.42171836 -0.30805328 1.17255044 0 -0.03604610 0.04551812 -0.04407081 0.06022010 0.39907807 -0.01837861 -0.23042871 N 2.11891365 1.76450229 -0.04455538 0 -0.10010329 -0.00188339 0.02284060 -0.03837247 -0.21948756 0.56432301 0.05746422 H 5.75167799 1.00094330 0.40711513 0 0.46797186 -0.00076028 -0.00192704 0.01195298 -0.98667258 0.12314388 0.15452544 H 1.53315866 2.74588680 3.81232667 0 0.44320315 0.00906123 0.00907646 -0.00382038 0.26259810 -0.61861044 -0.50466770 H -0.38196966 -2.71431398 -2.56700706 0 0.10861522 -0.02258664 0.01846963 -0.03082893 0.24638668 0.03201647 -0.22461680 H 3.25997019 2.82332659 -3.17470574 0 0.17455263 0.03319348 0.00189924 0.01146507 0.03399509 -0.51481366 -0.40222147 H 0.96320534 -3.25225186 -4.54605722 0 0.41585121 -0.01502274 -0.00971309 -0.00204576 0.16214626 0.20412587 0.03543030 H 3.70436239 0.91615951 -4.93960428 0 0.38562205 0.00102146 -0.01791736 0.01359664 -0.51200271 -0.11164892 0.62905949 H -5.71173239 -1.36320662 1.71289706 0 0.34984678 -0.01534777 -0.01030921 -0.00640763 0.02786241 0.19112055 0.09579277 H -2.71202135 1.67425311 1.07676840 0 0.38460660 0.01385864 0.01008113 0.00071784 -0.00878625 -0.08960164 0.08380525 H 0.15276772 -4.11582184 0.05353517 0 0.16828546 -0.01576728 -0.00257434 -0.02031232 0.10318172 0.01190011 0.01415389 H 1.24089670 -2.75031543 -0.31333295 0 0.15903229 0.02049640 -0.01560164 0.00531368 -0.01439736 -0.11365668 -0.02900358 H 1.72583401 -3.98488021 0.86638874 0 0.19561604 -0.01265537 0.01408420 0.01803962 -0.17633119 0.11552772 0.08181191 H -2.45181704 -0.98302943 -1.52144039 0 0.17546976 -0.01772126 0.00595249 0.01201520 -0.11068723 -0.14495957 -0.02149951 H -3.95820832 -0.10713673 -1.90306509 0 0.19017883 0.00269075 -0.00377216 -0.02236914 -0.01922629 -0.16971585 -0.01262942 H -2.45667148 0.26717266 -2.77469325 0 0.21142188 0.00931368 -0.01830674 0.00936652 -0.06414592 0.01522502 0.24225901 H -6.09036779 -0.29892370 4.36869383 0 0.13792962 0.00327570 0.02499834 0.01811155 -0.07877813 0.01055536 -0.18312933 H -7.28946686 -1.19300103 3.40942788 0 0.12761720 -0.02363817 0.00090909 -0.02048676 0.23827155 0.10264769 -0.15715314 H -7.09409809 0.56303680 3.19088030 0 0.13053858 0.02777272 -0.00888562 -0.01008185 0.04661711 -0.13193293 0.07748798 H 4.33253860 -0.80229795 1.00696290 0 0.09043398 -0.02952863 -0.01539182 0.00005389 -0.09916011 0.11456305 0.04648527 H 4.83489656 0.20003480 2.37310076 0 0.09716089 0.00362546 0.02993275 0.01584224 -0.14914367 0.02790333 -0.09263117 H -0.86541235 -0.93475169 0.25439933 0 0.14772120 0.02046835 -0.01333379 0.01030961 -0.08970480 -0.12960307 -0.15694289 H -1.76890683 -2.45910096 0.32702702 0 0.14150813 -0.02180625 -0.00615923 -0.01231114 0.13803256 -0.05643328 -0.07649364 H 3.52072001 2.36058712 2.64307809 0 0.09048233 0.01011838 0.01203997 0.03197806 -0.25501868 -0.11172384 -0.08608124 H 2.43542743 -0.23708940 2.51804423 0 0.20353560 -0.01631157 0.01918064 -0.01087645 0.16354454 0.27046061 -0.15630600 H -2.71121502 -1.86537611 2.48483491 0 0.14854105 -0.02248635 0.01202396 -0.00722460 0.00044884 0.09666386 0.08672724 H -1.75929081 -0.38275227 2.54364443 0 0.16068844 0.01564889 0.01331544 0.01573100 -0.22294670 0.03384206 0.03954649 H 0.22013134 1.65435863 -1.00687766 0 0.19595738 -0.01247149 -0.00367330 -0.03069336 0.30997634 0.20862013 0.25585142 H 1.15131092 3.11488390 -1.37960780 0 0.15621416 0.02833946 -0.01257349 -0.00471485 0.15680629 -0.25757951 0.35711741 H 2.57460690 3.62111211 0.92391855 0 0.15289935 0.02568327 0.00109420 0.01735341 -0.21544290 -0.34240094 -0.35814404 H 0.96268082 2.95768809 1.28560734 0 0.18065941 0.00504670 0.00814477 -0.02701374 0.26513308 -0.31123990 -0.27469462 H 2.18483520 -0.37654665 -0.13257243 0 0.16556509 -0.02514507 -0.01652844 0.00839037 -0.19243218 0.52311164 0.01604687 H 0.84612966 0.29890051 0.82551181 0 0.17145704 -0.00667154 0.01485112 -0.02789407 0.31623060 0.35537434 -0.26592556 H -3.91930056 -0.97111601 0.46545765 0 0.12626021 -0.01689016 -0.02038368 -0.00914640 0.12623914 0.14407864 -0.19156665 H 3.09093833 1.77276170 -0.38085920 0 0.39724839 -0.00103727 -0.00512773 0.01974979 -0.13422674 0.02996762 0.15129636 64 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([N:18]([C@@:30]([C:9](=[O:3])[N:16]([C:20]([H:42])([H:43])[H:44])[H:36])([C:29]([C:23]([H:51])([H:52])[H:53])([C:24]([H:54])([H:55])[H:56])[H:63])[H:64])[H:38])[C:19]([H:39])([H:40])[H:41].[O:2]=[C:8]([N:17]([C:26]([C:27]([C:25]([S:6][H:31])([H:57])[H:58])([H:61])[H:62])([H:59])[H:60])[H:37])[C:28]([O:5][c:15]1[c:12]([H:34])[c:10]([H:32])[c:14]([Cl:4])[c:11]([H:33])[c:13]1[H:35])([C:21]([H:45])([H:46])[H:47])[C:22]([H:48])([H:49])[H:50]" energy=-58376.76877605679 dipole="-0.38346198201179504 0.2940184772014618 -0.5451101660728455" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 4.74057579 0.42565474 -0.79744196 0 -0.63992053 0.04280280 0.00781296 0.01130904 0.03303610 0.47106960 0.12742317 O -3.97935367 -0.08763143 1.50207973 0 -0.57302719 -0.02728002 0.02000247 0.00719216 -0.55034691 0.48550731 -0.47113407 O 3.72400975 -5.05387354 -0.42171493 0 -0.58737993 -0.03097117 0.00116121 -0.00717080 -0.08611540 0.47784203 -0.24866971 Cl -0.35909745 5.90926600 3.68128109 0 -0.15877396 0.03473885 0.03994370 0.04809070 -0.18904063 -0.10324187 -0.15968031 O -4.45434046 3.17953539 0.32663399 0 -0.33998466 -0.02068743 0.03744279 -0.00996756 0.39822575 -0.24286473 0.18576418 S 1.05083573 -0.76252484 1.46827090 0 -0.39541054 0.00329778 0.00943133 0.00423042 -0.02670326 -0.19401136 -0.12797840 C 4.45664501 -0.68700141 -1.20662379 0 0.76874632 0.01204630 0.00552277 -0.01310383 1.00975525 0.86046124 -0.65876502 C -4.01326561 0.73668742 0.59486878 0 0.64073926 -0.04704088 -0.00345738 0.02612252 1.77951944 -0.49173653 1.01944351 C 4.02864933 -3.86656785 -0.39386004 0 0.64662403 -0.03850991 0.01015018 0.02468213 -0.28022856 -0.95314634 0.10158537 C -2.14230585 5.70865393 1.61760211 0 -0.12755351 -0.00645302 -0.00194870 -0.01127100 -0.13482794 -0.32933268 -0.02726091 C -1.97521257 3.79797411 3.07325006 0 -0.12625404 -0.00184648 -0.00662385 -0.01299970 -0.11752112 0.30330846 -0.28245732 C -3.10354137 5.03615808 0.85142779 0 -0.28823736 0.01456274 0.01014381 0.00454471 0.21572687 0.08878957 0.19934861 C -2.94474983 3.13358092 2.31354666 0 -0.32542264 0.01036733 0.01316908 0.00593913 -0.11520581 0.12199840 -0.18914977 C -1.56940353 5.08725357 2.72898555 0 0.10949170 0.01756161 0.01894583 0.02033740 -0.45247114 -0.36240944 -0.32155129 C -3.52165604 3.74082088 1.17881942 0 0.35130057 -0.02758176 -0.03098153 -0.05357333 0.34032047 -0.10854462 0.53540140 N 5.21444130 -3.46927285 0.08932876 0 -0.56003684 -0.06360015 0.02912386 0.04390474 0.78310275 1.03099585 -0.01659197 N -3.01481915 0.73677242 -0.36289838 0 -0.61203676 -0.04052502 0.02867250 0.05660043 -1.59725010 0.69985217 -0.19737524 N 3.49816322 -1.38555133 -0.59246397 0 -0.62342268 -0.06136584 -0.03660056 -0.02908204 -1.12044263 -1.64860761 0.49958608 C 5.20112276 -1.23939693 -2.40726042 0 -0.67280966 0.00527109 -0.00524170 0.00102878 -0.08580702 -0.22898258 0.21526945 C 6.26201105 -4.36337757 0.57848072 0 -0.18052652 0.04945734 -0.02707621 -0.06626493 -0.46671924 -0.13202500 -0.06932866 C -5.97067213 1.92364812 1.81305170 0 -0.52127784 0.00646779 -0.02276387 0.01402359 0.51621348 -0.22763464 0.16011882 C -5.97394753 1.64336371 -0.64725900 0 -0.52579033 0.00998642 0.02008751 0.00666894 0.13467713 0.16651143 -0.31042650 C 1.66567326 -4.29886436 -2.42523885 0 -0.47899932 0.03216312 0.01035256 0.00800987 0.64853632 -0.22382678 0.19774969 C 1.22595990 -1.88027000 -2.37352347 0 -0.48688006 -0.03098407 0.00959699 0.02826453 0.60911787 0.17228553 0.10322179 C 0.64227474 0.77179277 0.55671191 0 -0.23161307 -0.02614532 0.01392693 -0.02287610 -0.27634490 0.42721185 0.77800417 C -1.71461892 0.10669383 -0.16750681 0 0.02109178 0.04387666 0.00675814 -0.04993174 0.01791256 0.22261479 0.32029653 C -0.85021937 1.06774402 0.65499514 0 -0.27010739 -0.01956351 -0.00671643 0.01461778 0.41140249 -0.10336567 -0.30460316 C -5.06118107 1.88311899 0.56505245 0 0.22212312 0.07314877 -0.00332530 -0.00992838 -0.85040832 0.02196093 -0.17819157 C 2.33075404 -2.93775988 -2.19072437 0 0.00843136 -0.00143556 0.00932983 -0.02098747 -0.46999672 -0.12591341 -0.33231521 C 3.01584601 -2.77347255 -0.80445725 0 -0.06085873 0.07133718 -0.02199129 0.00974444 -0.01888069 0.50461030 -0.33024794 H 0.23456213 -0.63890421 2.53897285 0 0.20816053 -0.00052496 0.02938605 -0.02069741 0.20221928 0.24692039 -0.39782813 H -1.83247209 6.71408796 1.34930515 0 0.16168241 0.02718585 -0.00576053 0.00926729 -0.09771708 -0.21776226 0.01318003 H -1.53502476 3.31261182 3.93930101 0 0.16031380 -0.01121532 0.02403867 0.01247624 -0.13131386 0.06198913 -0.19679664 H -3.53645110 5.52139330 -0.01761181 0 0.17289402 0.01228772 -0.02076352 -0.01071795 0.06052885 -0.08872683 0.15705992 H -3.21894383 2.13620281 2.63306069 0 0.18903233 -0.02549893 0.00947155 -0.00587080 -0.05730726 0.10689826 -0.19065081 H 5.37629652 -2.47544217 0.14981809 0 0.36849734 0.01926008 0.00073972 0.00432637 -0.00282372 -0.29872137 0.09031825 H -3.04671884 1.54040468 -0.98505968 0 0.35724398 0.01422033 -0.01081923 -0.00020544 0.20706554 -0.36789066 0.23578502 H 3.05191112 -0.88284051 0.16390564 0 0.40921143 0.00958571 0.01231335 -0.00969503 0.31875074 -0.10520902 -0.09159222 H 6.13408613 -0.68885827 -2.51992536 0 0.20433879 0.01357824 -0.00026858 0.01764856 -0.21870206 0.00573382 0.08863916 H 5.42556047 -2.29472232 -2.28673220 0 0.18333305 -0.02209148 0.00415941 0.00484619 -0.08298291 -0.09974740 -0.18598992 H 4.59476042 -1.09037042 -3.29789162 0 0.18950492 0.00643107 -0.01757075 -0.01229482 0.01299469 -0.08094096 -0.03662977 H 6.01558685 -4.70053625 1.58690083 0 0.11848702 -0.00651256 0.02595818 -0.01394905 0.12124205 -0.07840401 -0.08565877 H 6.34115219 -5.23668003 -0.07259952 0 0.13503914 -0.02281987 -0.02016395 -0.00347357 -0.07425711 0.16414040 0.12373711 H 7.22088242 -3.84342337 0.59746766 0 0.11920792 0.01595595 -0.00048921 0.02600200 -0.24614523 0.03317896 -0.04743340 H -6.66926003 2.76296043 1.74346435 0 0.16537450 0.01889338 -0.00262804 -0.01341554 0.24463409 -0.13912861 -0.19631039 H -6.54853630 0.99732822 1.89242923 0 0.17481178 -0.02176287 0.00016601 -0.01035914 0.24037261 0.19697572 -0.06752665 H -5.39632225 2.03500891 2.73462844 0 0.16366471 0.00248837 0.01955462 0.01454394 -0.12281825 -0.05800983 -0.17098595 H -5.39775562 1.66741562 -1.57728338 0 0.15089323 0.00171965 -0.01893989 0.01298704 -0.12020864 -0.01448818 0.15490499 H -6.74608326 2.41701961 -0.70328021 0 0.17090343 0.01789667 0.00154847 -0.01436075 0.20948824 -0.12680463 0.08479679 H -6.46591091 0.66819459 -0.57148975 0 0.17515962 -0.02145422 0.00371880 -0.00999200 0.19334956 0.20381223 0.06941052 H 1.09813285 -4.28977489 -3.35562134 0 0.13838211 0.00266702 -0.01986454 -0.01048138 -0.03174906 0.14603077 0.08540128 H 2.42244482 -5.07737637 -2.51278663 0 0.16120456 -0.01510034 0.00182755 0.02097770 -0.23147567 -0.05413184 0.19877505 H 0.99804157 -4.53630877 -1.59629846 0 0.14955238 -0.00261135 0.01968137 -0.01111687 0.01728667 -0.11390791 -0.09527709 H 1.64865696 -0.87666333 -2.35497308 0 0.13553455 0.01881328 0.00076650 0.01641564 -0.14856842 0.06434473 0.08480459 H 0.73573041 -2.01436257 -3.33789587 0 0.14832485 -0.00676050 -0.02149187 -0.00727363 0.02119188 -0.04822821 0.11349878 H 0.48450407 -1.97678220 -1.57984030 0 0.15835221 -0.00626209 0.01995948 -0.01248292 -0.02038642 0.04873209 -0.02543128 H 0.95383656 0.68938971 -0.48942739 0 0.16680220 -0.00242147 -0.02617151 0.00455059 0.04975962 -0.33936688 0.30659765 H 1.19972205 1.60237968 1.00255001 0 0.16315138 0.01932399 0.01705964 0.01248722 -0.03255685 -0.27443552 -0.14719465 H -1.80721164 -0.86053014 0.33938798 0 0.13670893 -0.02607533 0.02048656 -0.00307359 -0.24763137 0.38270658 -0.20511964 H -1.25408089 -0.07839651 -1.14335871 0 0.10358793 -0.00181882 -0.02775861 0.01396932 -0.17878400 0.09009594 0.12743463 H -1.00601804 2.08723187 0.28768325 0 0.14081912 0.02349123 -0.00922617 -0.00166532 -0.06964479 -0.12723687 0.08706584 H -1.16140890 1.03822327 1.70295334 0 0.15220696 -0.00351417 0.02441312 -0.00598957 -0.01428497 0.12449259 -0.23274884 H 3.06761265 -2.80135894 -2.97935343 0 0.11056441 0.00228043 -0.02131630 0.01619193 0.12734118 0.07910720 0.02745848 H 2.21014023 -2.90967584 -0.08381251 0 0.17513835 -0.00241390 0.01685408 -0.02449149 0.04456763 0.09635971 0.10800213 53 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:10]([N:22]([C@@:29]([C:14](=[O:5])[N:21]([C:27]([H:46])([H:47])[H:48])[H:37])([C@:30]([O:9][H:31])([C:28]([H:49])([H:50])[H:51])[H:53])[H:52])[H:38])[C:23]([H:39])([H:40])[H:41].[O:2]=[C:11]([c:20]1[c:18]([H:35])[c:16]([H:33])[c:15]([H:32])[c:17]([H:34])[c:19]1[H:36])[C:25]([C:13](=[O:4])[C:26]([C:12](=[O:3])[C:24]([F:6])([F:7])[F:8])([H:44])[H:45])([H:42])[H:43]" energy=-43520.62783636519 dipole="-0.41362035274505615 -1.441690444946289 0.15733644366264343" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -5.30324793 -5.84233665 1.37720942 0 -0.65998620 0.00817583 0.02603991 -0.02526291 -0.07795195 0.28295565 0.12967713 O 4.35753107 3.66686797 1.24342144 0 -0.50007850 0.00489842 0.02212572 0.02498078 -0.80101460 0.09086609 -0.55589747 O 5.82558918 6.84419346 -2.16425657 0 -0.40799329 -0.02469569 -0.02586521 0.00230399 -0.21915945 1.94101322 1.84750974 O 3.02417922 7.00390053 0.05834078 0 -0.49830782 0.03902378 -0.00087071 -0.02422045 0.69999593 -0.81838709 0.35162368 O -3.73235869 -2.58925438 -1.26817393 0 -0.61470389 0.02174914 -0.02561339 -0.00003958 0.21274059 0.00957495 0.27112722 F 6.97498417 9.28973961 -1.06780207 0 -0.22663735 0.01198313 -0.00860730 0.01974934 -1.05164206 -0.44047123 0.18812938 F 5.52009201 9.10289955 0.56536704 0 -0.22609915 0.00722548 0.02090361 -0.00919082 0.17813918 -0.27317309 -1.10492003 F 4.81861496 9.52939987 -1.47834980 0 -0.21898177 0.01413528 -0.01240875 -0.01666843 0.91249335 -0.71366090 0.64285219 O -0.88514388 -4.76706600 0.90952021 0 -0.64008707 0.02514903 -0.05441508 -0.01471266 0.13927363 -0.87608832 -0.15485181 C -4.43959475 -6.31530046 0.64782339 0 0.81963605 0.02523647 0.01548832 -0.00917379 -0.89946586 -0.47511649 0.54568154 C 3.47696376 3.56959534 0.39466959 0 0.61422986 0.01735574 0.01963454 0.01651357 1.46829128 0.02594889 0.63575548 C 5.62805128 7.30929518 -1.04190767 0 0.43808493 -0.04673894 -0.01689530 -0.00070230 0.29871640 -2.36448836 -2.17272353 C 3.77955103 6.04840422 -0.04102794 0 0.70422125 0.00749828 0.00960938 -0.01018895 -1.29613578 1.51810944 -0.86649418 C -4.14083052 -3.27689195 -0.33789194 0 0.70093775 0.02596704 -0.02963663 -0.01814730 0.11147967 0.32881266 -1.22662163 C 1.42686081 -0.16493210 -0.17174043 0 -0.08382733 0.01472667 0.00319408 0.00634234 0.15176445 0.19523636 0.01786731 C 2.34386110 -0.02311719 0.87202561 0 -0.16546769 0.01091343 -0.00943674 -0.00415026 0.07124609 0.46036679 -0.20661955 C 1.14538205 0.91565335 -1.00427794 0 -0.15646836 0.00200997 0.01353268 0.00886896 0.24262969 0.02458902 0.13860163 C 3.00094843 1.19659948 1.06550527 0 -0.07350724 0.00630105 -0.01788513 -0.01245403 -0.11513507 -0.09550367 -0.10795469 C 1.80261731 2.13150024 -0.81650877 0 -0.10627163 -0.01409365 0.01409315 0.00615826 0.06525505 -0.23330823 0.17644690 C 2.75108910 2.29381609 0.21625178 0 -0.14289314 -0.02539286 0.00030515 -0.00993911 -0.92296028 -0.81585300 -0.43543953 N -5.43896103 -3.33726382 -0.02032050 0 -0.58580494 0.04356707 -0.05797205 -0.05186908 -0.70952863 -0.47173479 0.92866826 N -3.42215824 -5.59914637 0.17511091 0 -0.60659325 0.07907894 0.01908606 0.01058086 0.98147392 0.78532088 -0.63559681 C -4.49186945 -7.76737642 0.23792587 0 -0.68268150 -0.01409481 0.00474306 -0.01204139 0.06857876 0.04523010 0.04329028 C 5.73282242 8.83063126 -0.75168788 0 0.66967124 0.08739683 0.01547057 0.00553046 -0.10544056 1.01202917 0.12186354 C 3.20007777 4.74169159 -0.53709763 0 -0.62161016 0.00353287 0.00726048 0.00432283 -0.21954070 -0.44162077 0.64212519 C 5.27033663 6.29245996 0.03202175 0 -0.58277905 0.00427114 -0.01312410 0.00780909 0.45502004 0.03199175 0.83481157 C -6.49640179 -2.58765817 -0.69514191 0 -0.17169721 -0.04407286 0.03872624 0.06683798 0.55412763 -0.01735229 -0.16736344 C -1.32494748 -2.45978022 0.82685620 0 -0.59006995 -0.00954320 -0.00775411 -0.00816551 -0.58250201 0.27183977 -0.59543920 C -3.18991280 -4.17477894 0.46999046 0 -0.12527390 -0.07714113 -0.01260212 -0.00079504 -0.18433328 -0.23946534 0.18309532 C -1.70485783 -3.82305408 0.25305745 0 0.25886598 -0.03296101 0.03377259 0.03777612 0.00832074 0.55232430 0.44781607 H -0.98739022 -4.64208555 1.85575926 0 0.43833059 0.00203402 0.01060827 0.00012063 0.00946703 -0.03720780 -0.00740047 H 0.94137818 -1.11665046 -0.35348588 0 0.14247967 -0.02638819 -0.00665560 -0.01474543 0.06441892 0.16695336 0.08225846 H 2.55839682 -0.86332971 1.52610934 0 0.14566830 -0.02216529 0.01737903 0.00628684 -0.02380880 0.18861528 -0.11860736 H 0.42621079 0.80229259 -1.81110132 0 0.14826283 -0.00372639 -0.02144891 -0.01966781 0.16762568 0.06750607 0.17093416 H 3.72003913 1.28525710 1.87703478 0 0.15126303 0.00226743 0.02336066 0.02080675 -0.16462846 0.15421720 -0.27362210 H 1.56062007 2.93152905 -1.50874770 0 0.14009283 0.01993671 -0.02127541 -0.00832039 0.16607696 -0.00850929 0.23387012 H -5.70591402 -4.00951624 0.69279969 0 0.38926747 -0.01392801 0.01152797 -0.00685392 0.12652802 0.11844710 -0.14560209 H -2.72643948 -6.07046461 -0.38313112 0 0.38265285 -0.00732168 -0.00885342 0.01370141 -0.07553907 0.15867913 0.13170314 H -5.34452629 -8.24254036 0.72169155 0 0.20966998 -0.00647011 0.01127559 -0.01791031 0.16635498 0.13388996 -0.08783425 H -3.57287288 -8.26303864 0.54636449 0 0.18480504 -0.00991934 0.00930168 0.01764484 -0.01179285 -0.11544478 -0.13602103 H -4.60233641 -7.83057165 -0.84350282 0 0.18711172 -0.00035295 -0.02173966 -0.00507593 0.07441916 -0.13198596 0.00883844 H 3.61246705 4.52011681 -1.52293277 0 0.21800432 -0.00367337 -0.02007155 0.01008893 0.04343726 -0.01765142 -0.02110909 H 2.12075424 4.87443304 -0.63222611 0 0.20923769 0.00514835 0.00211132 -0.02220155 0.20717056 0.12455449 -0.09711070 H 5.82152796 5.36696482 -0.14391562 0 0.21885221 -0.02104699 -0.00386001 0.00955814 -0.02314418 0.31647801 -0.15201384 H 5.53275776 6.65241766 1.02775896 0 0.21015607 0.00773144 0.02219086 0.00506826 -0.21459100 -0.05041171 -0.03239064 H -7.47271204 -2.88916016 -0.31232616 0 0.12250245 -0.01030767 0.01213022 -0.02618817 0.29185176 -0.03572695 0.03726309 H -6.35527706 -1.51874030 -0.52610755 0 0.11855842 0.02731134 0.00722734 0.01080393 -0.08656168 -0.08367684 -0.10209059 H -6.45704412 -2.78054619 -1.76915765 0 0.12131047 -0.00848953 -0.02809595 0.00789773 -0.04338600 0.10821172 0.10605592 H -0.24274009 -2.39233303 0.91711968 0 0.17122294 -0.00083551 0.00080571 0.02275704 -0.11133941 -0.08989741 -0.04402342 H -1.68213642 -1.66792297 0.16750132 0 0.18598834 0.01366935 -0.01739283 -0.01015060 0.00704235 0.04588708 0.21532086 H -1.76597488 -2.32829976 1.81524611 0 0.15015455 0.00412693 0.01797330 -0.01075190 0.00936234 0.04528993 0.03383034 H -3.42010856 -4.00683928 1.52151656 0 0.13168772 0.00220225 0.02539011 -0.00587818 -0.01927581 -0.17990167 0.15099271 H -1.46794927 -3.84966207 -0.81117952 0 0.10499545 0.00352539 -0.03090507 0.00912604 -0.00303728 -0.17338853 0.12280673 56 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:10]1[S:9][C:27]([C:18](=[C:17]([C:15](=[C:14]([H:33])[H:34])[H:35])[C:23]([H:41])([H:42])[H:43])[H:36])([C:26]([H:47])([H:48])[H:49])[C:19]([O:8][H:32])=[C:16]1[C:12](=[O:3])[C:24]([F:5])([F:6])[F:7].[O:2]=[C:11]([N:21]1[C:28]([H:50])([H:51])[C:29]([H:52])([H:53])[C:30]([H:54])([H:55])[C@@:31]1([C:13](=[O:4])[N:20]([C:25]([H:44])([H:45])[H:46])[H:37])[H:56])[C:22]([H:38])([H:39])[H:40]" energy=-53378.57578310653 dipole="1.5943331718444824 0.2908242344856262 0.46048644185066223" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -5.24181652 2.96109462 -2.33855724 0 -0.44403961 0.01591958 -0.01015358 -0.02220757 0.92940158 -1.12919462 0.26475915 O 3.14119911 -2.56606269 -0.33854339 0 -0.61764300 -0.00210136 -0.02150531 0.03064308 0.03228118 0.47223371 0.36554787 O -6.97505188 0.76597756 -1.88115180 0 -0.37502533 0.02415544 -0.03362080 -0.00446664 1.05673659 -0.80939496 2.01561785 O 4.01558876 -1.13504481 2.88566661 0 -0.62091708 -0.02521061 0.02558484 -0.00949253 -0.41511482 0.11615855 -0.37099385 F -7.99855709 -0.29604161 0.38764665 0 -0.22552460 0.00201714 0.00044479 -0.02466723 1.42362750 -0.08683877 -0.44955215 F -6.39994526 -1.72690177 -0.09759142 0 -0.22819129 -0.02239734 -0.00331709 0.00440890 -0.15318707 1.12753832 0.34376314 F -6.05679798 -0.07728110 1.35758376 0 -0.23601891 0.00254369 0.01758926 0.01189641 -0.33790576 -0.36970282 -0.92376590 O -3.69348121 -0.78105223 0.11876184 0 -0.53119010 0.01124271 -0.01761460 -0.05377018 0.49702010 1.32858074 -0.58013552 S -2.72709155 2.43800354 -2.03316975 0 -0.11764437 0.03606816 -0.05157445 0.04767768 0.45779684 -0.45512456 0.35892290 C -4.44897366 2.14160800 -1.89879704 0 0.50918144 0.00777684 -0.01824106 -0.04685391 -1.99916184 2.49313378 -0.82527041 C 2.15885901 -2.42468524 0.38279209 0 0.74158818 0.00631666 -0.00580789 0.02304562 0.55440229 -0.87690884 -0.91193914 C -6.17230320 0.48065692 -0.99387729 0 0.40200838 0.03623858 -0.04178439 0.00998334 -1.39378726 0.82356304 -2.54605150 C 4.08988190 -0.46795210 1.85807133 0 0.69007921 -0.01346154 0.01902218 0.02265171 -0.59487987 -0.78229511 1.03276980 C 2.00509477 -0.70309943 -2.83994699 0 -0.36581081 0.00658227 -0.00068277 0.01155827 -2.03413224 -0.24254720 0.86235368 C 0.74036986 -0.77765530 -2.29949212 0 -0.17030664 0.01242565 0.00594692 -0.01176376 2.50544715 0.36953986 -1.05943203 C -4.78109837 0.96391362 -1.12967479 0 -0.37891543 0.00825832 -0.02586823 -0.06057489 1.19945967 -1.86967468 1.69899297 C -0.04540242 0.38519245 -1.85980105 0 0.16916640 0.03227606 -0.02266819 0.03449944 -2.18943620 -0.43467337 0.99876767 C -1.31344604 0.12424178 -1.35914576 0 -0.28166521 0.04024052 -0.00277512 -0.05100609 2.11365938 0.38641429 -0.84799397 C -3.65971065 0.38789248 -0.58895165 0 0.45077586 -0.06672389 0.03929523 0.00820525 -1.02381337 -0.50487804 -0.00816180 N 5.27161646 0.03412466 1.48975313 0 -0.57376319 0.03084795 -0.06121748 0.00841205 0.85991353 0.75007373 -0.74789751 N 1.89514768 -1.27300251 1.02564812 0 -0.30656531 0.04838610 0.03373720 -0.00092995 -0.00230668 0.99871314 0.71191251 C 1.19106758 -3.58426952 0.53065139 0 -0.65598553 -0.01036932 -0.00298708 0.00487675 0.12688358 0.34720534 0.16942115 C 0.55561697 1.76856446 -1.98669660 0 -0.47192344 -0.03657882 -0.00520242 -0.02498263 -0.14377253 -0.30870664 -0.00450946 C -6.65721321 -0.41649577 0.17994507 0 0.67919981 -0.05414331 0.06533434 -0.02592408 -0.64050424 -0.33152613 0.87133431 C 5.55874014 0.83950084 0.30361760 0 -0.18921092 -0.04729204 0.06911618 -0.01492183 -0.30339825 -0.30081818 0.09607149 C -1.89204085 1.72244024 0.50959933 0 -0.43574619 -0.01358287 -0.03624642 -0.00068087 -0.15671121 0.29240415 0.37215152 C -2.34554529 1.10478437 -0.82245111 0 -0.04582811 0.01131338 -0.00134044 0.04103965 0.71490812 -0.38938722 -0.26999301 C 0.74639618 -0.99222994 1.87510169 0 -0.01390626 0.01494902 -0.02929395 0.05816891 -0.25353301 -0.26667786 0.40552968 C 1.07946062 0.30666643 2.61200500 0 -0.26675987 -0.00191087 -0.03061316 0.02099567 0.18094850 -0.09205361 -0.09196483 C 2.03805804 1.01327014 1.65249813 0 -0.25999883 -0.03658343 0.01386525 -0.01520079 -0.08744156 -0.22016910 0.31361616 C 2.82402229 -0.14660618 1.03536999 0 -0.05174790 -0.03258969 0.01109412 -0.06014408 0.71435332 -0.06430855 -0.78521961 H -2.80949640 -1.00686431 0.44864461 0 0.45877802 -0.00519030 0.00561778 0.01081581 -0.31072691 0.16205791 -0.17695184 H 2.52549410 0.23561107 -2.99731064 0 0.16644509 0.02331955 -0.00422215 0.01081303 -0.16769797 -0.07621267 0.06736391 H 2.53579712 -1.60863709 -3.12246013 0 0.19112511 -0.02496541 -0.00396988 0.01210800 -0.18056867 0.22128804 0.13059859 H 0.31552011 -1.77200544 -2.19202733 0 0.15616500 -0.02734161 0.00081572 -0.00511284 -0.12221073 0.24522401 0.07741825 H -1.61124873 -0.91990048 -1.38546669 0 0.13619722 -0.02597078 -0.00867057 -0.00702135 -0.02660529 0.08670088 0.00696920 H 6.04087782 -0.21541074 2.09301400 0 0.37180004 -0.00501249 0.01013609 0.01362630 -0.23281334 -0.00509044 -0.04326640 H 0.20393826 -3.28294754 0.18878269 0 0.16338176 0.00628315 -0.00875380 -0.01784484 -0.17406307 -0.08584505 0.14513342 H 1.15649664 -3.88581681 1.57629693 0 0.18534237 -0.00685284 0.02128059 0.00425730 -0.23040262 -0.03604460 -0.01569917 H 1.54898822 -4.41877270 -0.07161052 0 0.20697829 -0.01522468 -0.01256230 0.01080426 -0.00870333 0.26166895 0.08536378 H -0.07480793 2.54899263 -1.56455672 0 0.18009616 0.01564639 0.00742279 -0.02032010 0.02191120 -0.13941978 -0.05834738 H 0.71045929 2.00356460 -3.04415703 0 0.17407045 0.00123859 -0.02557614 -0.00043590 0.06486408 -0.03524941 0.18648656 H 1.52102888 1.80929255 -1.47505438 0 0.14864571 -0.00359861 0.01213959 0.02187248 -0.07599202 -0.02744295 -0.15525216 H 5.30618048 0.27558640 -0.59708542 0 0.12249967 -0.02281373 -0.02051935 -0.00721907 0.08459416 0.15771958 0.00867601 H 4.98211002 1.76575148 0.32722384 0 0.10886465 0.02285039 0.00695472 -0.01813474 0.12670818 -0.00857438 -0.10779346 H 6.62136936 1.08579993 0.27361152 0 0.13255772 0.00457842 0.00133237 0.02986996 -0.22964881 -0.07289172 0.09412897 H -2.65940046 2.40473390 0.88977790 0 0.17273837 0.01657276 0.00427571 -0.02009281 0.13984190 -0.14979069 -0.08644398 H -1.72453916 0.94448268 1.25899851 0 0.13560788 -0.01703515 0.01649382 0.00490770 0.02719877 0.06259979 -0.09986442 H -0.96666008 2.28979445 0.39430788 0 0.17008904 0.01245733 -0.00614205 0.02036585 -0.14887615 -0.21294031 -0.05904758 H -0.13669135 -0.85072571 1.25260711 0 0.06045525 0.01107477 -0.02197209 -0.01673368 -0.16904163 -0.12383633 -0.02259782 H 0.57896793 -1.79389071 2.59550643 0 0.10666760 -0.02079598 0.02425740 0.00324662 -0.11450237 -0.01840698 -0.21373542 H 0.18820873 0.90235287 2.80954146 0 0.12453718 0.01670077 0.00099512 -0.02074141 0.10367232 -0.11106135 0.11572929 H 1.59638274 0.07630764 3.54508138 0 0.15153034 -0.00876364 0.01902474 0.01857974 -0.14756945 0.05942763 -0.11518550 H 2.68614221 1.72124803 2.17123675 0 0.14110374 0.01267761 0.01866027 0.01632643 -0.09544145 -0.00550650 -0.20786658 H 1.46508908 1.52074516 0.87745196 0 0.12869079 0.00544602 -0.01917614 -0.01859376 0.14463553 0.06515957 -0.00899173 H 3.09714794 0.10115525 0.01078178 0 0.12777466 0.00452854 -0.02855620 0.00474848 0.08732336 -0.17210865 0.00605057 44 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:6]([N:12]([C@:20]([C:8](=[O:3])[N:10]([C:14]([H:32])([H:33])[H:34])[H:25])([C:19]([S:5][H:22])([H:42])[H:43])[H:44])[H:28])[C:13]([H:29])([H:30])[H:31].[O:2]=[C:7]([N:9]([H:23])[H:24])[C:16]([C:17]([C:18]([N:11]([H:26])[H:27])([C:15]([O:4][H:21])([H:35])[H:36])[H:41])([H:39])[H:40])([H:37])[H:38]" energy=-36803.12549422209 dipole="-0.08071637153625488 1.0675805807113647 -0.21282432973384857" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -2.03145766 0.00983361 1.49598992 0 -0.64810634 -0.00666869 -0.02802631 -0.02665277 0.22763516 0.34987882 -0.07277322 O 1.20127392 -4.03565979 0.66591024 0 -0.64030915 0.00061012 0.03824072 -0.01848657 -0.39425045 0.76100969 0.21637191 O 1.08869410 1.67258179 0.46263418 0 -0.60063964 -0.01654077 -0.00430391 0.02878866 -0.52939618 0.22845972 0.27759558 O -2.51683164 -1.29958367 -2.51946640 0 -0.62396848 0.00689912 0.00474499 0.07939890 -0.24407625 0.11366060 0.09622122 S 1.43395960 3.45263743 3.39198494 0 -0.27126047 0.03590151 0.06676212 -0.00999048 0.12998269 0.18364775 0.34285977 C -1.16770327 0.03587778 2.36617708 0 0.82460797 0.01854576 -0.01925165 -0.01261379 -1.07644606 -1.35050321 -0.75355184 C 1.54296505 -4.08616686 -0.50214267 0 0.86534488 -0.03433201 0.01570618 -0.00642408 0.02217130 -0.33149326 1.08511567 C 0.06494834 2.33744454 0.60715556 0 0.67620116 -0.01000395 -0.03408704 0.03217556 1.01776540 -0.67302746 0.08567648 N 2.07362843 -5.27592611 -0.91293722 0 -0.98544550 -0.00514043 0.00315787 -0.02410635 0.45972204 0.18595991 -1.23370540 N -0.43393567 3.09534645 -0.38014445 0 -0.56866693 -0.00422098 -0.07512572 0.04153896 -0.42878973 0.67348903 -0.20055905 N 0.98347896 -0.04673064 -2.12817359 0 -0.91796744 -0.05454342 -0.00475261 -0.04750062 -0.17997618 -0.22964428 0.09927113 N -0.54772776 1.15953231 2.72392368 0 -0.60733420 0.06236823 -0.04292623 -0.00233739 0.59364033 1.55584884 0.03201083 C -0.76557726 -1.22999847 3.08256888 0 -0.70320469 -0.01919932 0.00307531 -0.00580427 0.02158479 0.08671949 -0.04331502 C 0.14650048 3.22047186 -1.71743679 0 -0.17083761 -0.01044156 0.08104577 -0.03515128 0.01212345 -0.09955841 0.16970389 C -1.47325194 -0.38714159 -2.15155554 0 -0.01869385 -0.06969426 -0.02813742 -0.04897251 -0.36135221 -0.07930958 0.08061200 C 1.40575731 -2.91088772 -1.46023202 0 -0.46963078 0.03981253 -0.00497208 -0.04639994 -0.14390521 -0.43501732 -0.03640885 C 0.08721579 -2.14973116 -1.25229752 0 -0.23472530 -0.00217703 -0.01595847 0.04265337 0.16844577 -0.17351598 -0.20825118 C -0.08942215 -1.04090595 -2.29701567 0 0.17622516 0.02417637 0.01388352 0.05118538 -0.16523859 0.26857492 0.46133852 C -0.27426252 3.60706568 2.79760599 0 -0.30837956 -0.02038774 0.01106910 0.02453680 0.18864059 -0.21391192 -0.56895596 C -0.69064707 2.39334035 1.95154917 0 -0.02477141 -0.05194573 0.06876972 0.01895273 -0.43611702 -0.32714716 0.28287956 H -3.38246036 -0.95047426 -2.24663091 0 0.42311603 0.00258760 0.00368174 -0.01151340 0.80427772 -0.16484448 -0.09274965 H 0.18517701 1.11633956 3.41422462 0 0.38966364 -0.00079109 0.01193326 0.01278635 0.08443624 0.11054178 -0.24389842 H 2.55931044 -5.31588459 -1.80223548 0 0.39659402 0.00056898 -0.01322503 0.00458118 -0.16818392 -0.23289046 0.45903614 H 2.29274797 -5.94090271 -0.17762443 0 0.42706215 -0.00777403 0.01111339 -0.00011057 -0.06645382 0.34818804 -0.44080141 H -1.28051674 3.60918260 -0.19301741 0 0.35312781 0.01017531 0.00093257 -0.01577178 0.10036245 -0.16263311 -0.08696241 H 0.89864880 0.70728052 -2.80534387 0 0.34511998 0.00721355 -0.01246894 0.00123476 0.02411082 -0.23213755 0.40919438 H 1.00423598 0.32375646 -1.16933060 0 0.40200710 0.00210787 0.01572258 0.00284801 -0.06820238 -0.02261550 -0.73234051 H -1.74845099 2.51167011 1.71043622 0 0.13365164 -0.00122727 -0.00065793 -0.02948194 -0.00557190 -0.11990485 0.05663091 H 0.29360712 -1.41647947 2.91135073 0 0.20173384 -0.00611976 -0.00683800 0.02083019 0.00257615 -0.06628106 0.13406831 H -1.34055173 -2.06260967 2.67889214 0 0.21915531 -0.01531042 -0.01078400 -0.01149781 0.09728900 0.20548196 0.07587405 H -0.96063465 -1.12699759 4.14787817 0 0.18174507 0.00108665 0.02037091 -0.00647991 0.12169785 -0.08579893 0.07577922 H -0.34199110 2.52173662 -2.39752173 0 0.10377189 -0.02111698 -0.01260568 -0.01755710 0.10115166 0.10217168 0.00890869 H 0.00962401 4.23591661 -2.09195447 0 0.11461703 0.02905743 -0.00814058 -0.00413669 -0.03319541 -0.11111214 0.14667153 H 1.21638370 2.99989414 -1.69069564 0 0.14628509 -0.00833795 0.00550398 0.03014168 -0.28674242 -0.01166765 0.15195754 H -1.61463821 -0.05845914 -1.11751831 0 0.10708291 0.00164203 0.03334414 -0.00415534 0.12830551 -0.02892469 0.00865555 H -1.53074622 0.49559787 -2.79487419 0 0.05045181 0.01784905 -0.02218864 -0.00343888 0.13532057 0.03644599 -0.08719121 H 1.44922543 -3.27980208 -2.48810077 0 0.14467932 -0.00559323 -0.02051976 -0.00597299 0.09045432 0.08666395 0.02129553 H 2.25328231 -2.23723412 -1.30727291 0 0.18615437 0.02160918 0.00490992 0.01265081 -0.09651258 -0.15373854 -0.03274654 H -0.74753702 -2.85461593 -1.32642007 0 0.14082892 -0.01722870 -0.00560613 -0.01913173 0.10943238 0.23047346 0.04442226 H 0.06479014 -1.71462822 -0.24727295 0 0.14572735 0.01018717 0.02468048 0.00344946 -0.02814060 -0.08533908 -0.18533216 H -0.01564555 -1.47080696 -3.30149269 0 0.08798317 -0.01083852 -0.02443998 0.00326146 0.00789582 0.04912200 0.09694786 H -0.93934429 3.68960810 3.65930247 0 0.19026788 -0.00159100 0.02225847 -0.01394085 0.26982123 -0.04707760 -0.04445686 H 2.00272012 3.17842364 2.20772052 0 0.20002109 -0.00980165 -0.03325974 0.01780710 -0.13793260 -0.01155303 0.04686331 H -0.36484140 4.51808834 2.20340443 0 0.16068628 0.02290427 -0.01411389 0.00508432 -0.06951029 -0.13126710 0.09406879 42 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([O:5][H:24])[c:12]1[c:10]([H:26])[c:13]([H:28])[n+:17]([O-:4])[c:14]([O:6][H:25])[c:11]1[H:27].[O:2]=[C:8]([N:16]1[C:20]([H:36])([H:37])[C:21]([H:38])([H:39])[C:22]([H:40])([H:41])[C@@:23]1([C:9](=[O:3])[N:15]([C:19]([H:33])([H:34])[H:35])[H:29])[H:42])[C:18]([H:30])([H:31])[H:32]" energy=-31600.989812237913 dipole="-0.15572485327720642 -1.772666335105896 0.8530028462409973" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 0.42516902 -1.39738500 -4.05838299 0 -0.58701134 0.04457708 -0.04216247 -0.03835604 0.58051002 -0.79184878 0.58593869 O -1.95419228 1.97790420 -1.29518890 0 -0.62259078 0.02487443 -0.02948755 0.00828167 0.48593372 -0.39304990 0.30140567 O -1.67249334 1.26530051 2.88725042 0 -0.58214974 0.03325562 0.00944223 0.00408250 -0.01123033 -0.42126229 -0.17726922 O 4.65667391 2.25807548 -1.38248265 0 -0.54448682 -0.03528317 0.00326170 -0.00013574 1.37404537 2.53507757 0.71281463 O 1.52660370 -2.95561075 -2.85700583 0 -0.63616109 0.00879287 0.03058459 0.04463203 0.02515286 0.49272782 -0.11142911 O 2.63946891 3.02278686 -2.95464683 0 -0.55506414 -0.02929112 -0.02587909 -0.04038429 0.83018482 -1.28371632 0.78312677 C 1.32736611 -1.69104362 -3.29309940 0 0.77769822 -0.04297474 -0.00145836 -0.00250970 -1.29683244 1.00394571 -1.12468326 C -2.25528002 1.26396322 -0.34471586 0 0.74427706 0.01063095 -0.01274258 0.01745084 -0.85589641 0.94034922 -0.90694577 C -1.91888392 0.08707239 2.66598630 0 0.67282796 0.02706071 0.03957258 0.00063943 0.37282604 1.54547095 -0.30966103 C 3.31968713 -0.92954391 -1.96410811 1 -0.20039631 0.00499508 -0.01584338 -0.00753130 0.16998997 0.74478167 0.05684432 C 2.01476240 0.72425359 -3.12135601 -1 -0.25266248 -0.02177436 -0.00914759 -0.00711431 0.18349607 -0.31675842 0.15638757 C 2.22658944 -0.62951481 -2.79658961 0 -0.12455402 0.02095819 -0.00186179 0.01478631 1.22952199 0.42623827 0.84504730 C 4.13898039 0.10473288 -1.49090016 0 -0.08373354 0.03670846 -0.01243274 -0.00593450 -0.98009092 -2.69948864 -0.40239871 C 2.86957359 1.71261191 -2.62251902 0 0.39816368 0.06986286 -0.00962244 0.00378243 -1.96134496 0.27859554 -1.44975901 N -2.43401933 -0.70874715 3.61219215 0 -0.58310485 0.04074182 0.07329603 -0.01125765 -0.33838052 -1.20062721 0.41269913 N -1.39500248 0.37842926 0.19533178 0 -0.30337045 -0.03134112 0.02699660 0.04041309 0.52171975 -0.83684629 1.28600693 N 3.90358710 1.38066804 -1.82386780 0 0.27783516 0.03566521 0.03307837 0.05312548 -0.32029688 -0.82440579 -0.13478290 C -3.66937995 1.36153817 0.20157957 0 -0.65428072 0.00382692 -0.00632700 -0.00176049 0.32748628 -0.12471019 0.14141876 C -2.74189138 -0.26330608 4.97088623 0 -0.17476214 -0.02147471 -0.08260787 0.01835328 0.17352143 0.31218195 -0.29756287 C -0.04556905 0.19386978 -0.31459174 0 -0.03777383 -0.00622596 0.04107668 -0.05008251 0.54785073 0.31548816 -0.25918701 C 0.69601923 -0.60017890 0.75464797 0 -0.27008244 -0.00418157 0.00318895 -0.03471355 -0.42266464 0.09099425 0.00294428 C -0.41593340 -1.47049415 1.33444059 0 -0.25670314 0.03854677 -0.01817811 0.01037771 0.30568695 0.01759194 -0.05391089 C -1.65382135 -0.56255549 1.29337585 0 -0.06550900 0.03307347 -0.05990984 0.04006084 -0.61944860 -0.09136381 -0.02679547 H 0.83725417 -3.47188044 -3.30243778 0 0.47264785 -0.00780344 -0.00454636 -0.00738127 0.16582680 0.01738769 0.11424492 H 3.29683805 3.57602549 -2.49327755 0 0.46281359 0.01094280 0.00406358 0.00630430 -0.02596524 -0.39593017 -0.00975332 H 3.53345680 -1.95901179 -1.68439960 0 0.17978494 -0.02873876 0.00542906 0.00432419 -0.01947151 0.36254001 -0.04654342 H 1.18153822 1.02549267 -3.75267291 0 0.22052950 0.00720641 -0.01632281 -0.02305273 0.25797859 -0.09414274 0.22807379 H 4.98421383 -0.11252541 -0.84554392 0 0.17907225 -0.00874632 0.01906845 0.02491009 -0.19384527 0.53852552 -0.21429683 H -2.61141491 -1.67239916 3.37853527 0 0.34942672 -0.01830227 -0.00267102 -0.00333161 -0.00998465 0.17613211 0.04924881 H -4.12742138 0.37670937 0.23112072 0 0.15949352 -0.01904855 -0.00312549 -0.00847275 -0.13742229 -0.05646285 0.20010370 H -4.25048113 2.00711203 -0.45497403 0 0.20118539 0.01430026 -0.01522262 -0.00810154 0.21832094 -0.12559830 0.03966587 H -3.64015961 1.80192804 1.19597125 0 0.19813912 0.01216439 0.02008682 0.00449359 -0.08853249 -0.15634665 0.08285511 H -1.88457656 0.27032405 5.38799095 0 0.13261053 0.01573568 0.00514204 0.02593700 -0.16514425 -0.07773156 -0.06997479 H -3.59381104 0.41903847 4.95072174 0 0.12265705 0.01960148 -0.00782792 -0.02184909 0.10198328 -0.05296846 0.09866630 H -2.97684693 -1.11690509 5.60782528 0 0.11852674 -0.02452908 0.01708932 -0.00603931 0.05524039 0.05725983 -0.25529709 H 0.44989967 1.14958096 -0.49293861 0 0.12580945 0.02893898 -0.00002621 0.01316075 -0.28828457 -0.10670028 -0.23424211 H -0.09642570 -0.38159651 -1.23814094 0 0.10674188 -0.01811407 -0.02392934 -0.00460946 0.09567159 0.18618044 -0.17155719 H 1.07438302 0.07890882 1.52058327 0 0.14008734 0.01896316 0.01883334 0.00165329 0.08571238 -0.11465468 -0.10842822 H 1.50284064 -1.19887769 0.33302876 0 0.13708375 -0.01681628 -0.01346147 0.01644189 0.00777988 0.19617365 0.11419963 H -0.57674682 -2.32798147 0.67881334 0 0.12521933 -0.01515072 -0.02146189 -0.00227199 -0.00291216 -0.00986780 0.17335755 H -0.17184022 -1.81014955 2.34146667 0 0.13052694 -0.00160248 0.02518582 0.01168453 -0.21018299 -0.10383679 -0.13151984 H -2.51871490 -1.17661905 1.04209185 0 0.10129741 -0.01629680 -0.01345415 -0.01950384 -0.16835038 0.04060870 0.10578863 64 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[Br:3][c:10]1[n:4][c:9]([H:35])[c:19]([N:23]2[C:28]([H:54])([H:55])[C:27]([H:52])([H:53])[N:22]([H:44])[C:29]([H:56])([H:57])[C:31]([H:60])([H:61])[C:30]2([H:58])[H:59])[c:16]([H:41])[c:11]1[H:36].[O:1]=[C:5]([N:24]([C@@:33]([C:6](=[O:2])[N:21]([C:26]([H:49])([H:50])[H:51])[H:43])([C:32]([C:8]1=[C:7]([H:34])[N:20]([H:42])[c:18]2[c:15]([H:40])[c:13]([H:38])[c:12]([H:37])[c:14]([H:39])[c:17]21)([H:62])[H:63])[H:64])[H:45])[C:25]([H:46])([H:47])[H:48]" energy=-108501.12798589462 dipole="0.4065825045108795 0.21888603270053864 0.7884895205497742" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 4.52978182 1.18279076 -1.17493236 0 -0.62598151 -0.00744262 -0.04320654 -0.00386542 -0.37392724 -0.19436193 0.25462088 O 0.21786219 0.96939033 1.12494504 0 -0.61966324 0.00852332 -0.00905966 -0.03883797 0.06907185 -0.20541403 -0.12911783 Br -3.55146790 -2.64027071 4.90032721 0 -0.16902857 -0.06337177 0.04750079 -0.00313045 0.09178220 0.00088858 -0.18556876 N -2.69088650 -2.22204685 2.25832343 0 -0.40351331 0.05399027 -0.00737623 -0.02744809 -0.52202290 0.76476771 0.18124118 C 4.57790279 1.42230809 0.02323946 0 0.81735289 -0.01356806 -0.01777854 -0.02033490 1.01648259 0.34436697 -1.60160017 C 1.27541041 0.49593654 1.51959789 0 0.68000895 -0.00452958 0.01990575 -0.02889524 -0.20183848 0.79089737 -0.70353585 C 0.81855255 -2.86958313 0.25998899 0 -0.06878567 -0.03717276 -0.02641932 -0.05094223 0.13004127 0.13447551 -0.18164256 C 1.61927044 -1.96250176 -0.34471118 0 -0.06558950 0.03450649 -0.01361402 0.03620333 -0.28928247 0.36407709 -0.67553818 C -2.59781528 -1.53168273 1.10578263 0 0.01055651 -0.02243737 0.05017619 -0.00280721 -0.28770941 0.09718273 0.38165930 C -3.39985824 -1.68207479 3.25917029 0 0.27986133 -0.03752081 -0.01675513 0.02247268 0.40577042 0.38413537 -1.36488366 C -4.02859020 -0.44174248 3.13209367 0 -0.21881448 0.01096096 -0.01519286 -0.00468983 0.05720538 -0.11241294 -0.02132303 C 0.84427762 -1.21623957 -4.06745863 0 -0.20002671 -0.01602581 0.01035774 -0.00303386 0.24378972 -0.24458633 1.03447402 C -0.24713600 -2.09475040 -4.19483709 0 -0.10615133 -0.00177702 0.01533852 0.01161578 0.23094991 -0.29677796 1.10352755 C 1.53323090 -1.10425889 -2.84371114 0 -0.15683857 -0.01627338 0.00232440 -0.00650519 -0.29138595 -0.15012535 -0.33010775 C -0.65081924 -2.87684441 -3.09853554 0 -0.30280784 0.00137453 -0.00815121 0.01092063 0.27569330 0.27466783 -0.27202702 C -3.92061853 0.27916372 1.94159877 0 -0.21161772 -0.00516094 0.00354894 -0.00111849 0.07459909 -0.46991870 0.40517026 C 1.14879394 -1.87036312 -1.72263360 0 -0.04852816 0.00682063 0.00295571 0.02181892 -0.17021349 0.31073672 -0.95584947 C 0.04718726 -2.76182914 -1.88720906 0 0.25806904 -0.02984949 0.02777243 -0.00857157 0.97681004 0.67402822 0.35463658 C -3.18269229 -0.26011673 0.87524724 0 0.18281169 0.03011293 -0.03353211 0.00147172 0.18903190 0.90013099 -1.22155917 N -0.09679528 -3.35870218 -0.65258855 0 -0.43897536 0.02253767 -0.00129412 0.03292789 -1.03596842 -0.95458823 0.49413595 N 1.39685428 0.22666535 2.82728624 0 -0.57196635 -0.04328594 0.02346886 0.05043627 0.83767968 -0.26173270 0.90979749 N -0.85593045 2.22973657 -1.31433225 0 -0.67737305 -0.02007100 -0.01033754 -0.10233859 0.26006830 0.17435443 -0.20151308 N -3.02750492 0.43196508 -0.35858157 0 -0.25531578 0.02523600 -0.00676064 0.02272126 0.13239583 -0.63611424 0.30254462 N 3.65408659 1.01698852 0.89419955 0 -0.63261104 -0.03953797 -0.03002008 -0.05800022 -1.29751718 -0.33126915 1.35271728 C 5.73292065 2.21106267 0.59368813 0 -0.68486720 0.00842816 -0.00988122 0.01527222 -0.04857235 -0.01722598 0.02531037 C 2.49081445 -0.41778231 3.55898619 0 -0.18234982 0.03132972 -0.04351595 -0.06270532 -0.37995788 -0.14181840 -0.19954804 C -1.33878469 1.12179196 -2.16050053 0 -0.01420369 0.05116803 0.05614228 0.00715660 -0.31838605 0.56204247 0.96513003 C -1.96862257 -0.00073151 -1.31823862 0 -0.12907299 0.04315961 0.03465557 -0.04169718 -0.40135416 -0.12775768 0.17062536 C -1.79361534 3.32183409 -1.02958977 0 0.04922469 -0.06865505 -0.00153497 0.02419375 0.13676704 -0.84051639 0.25918990 C -3.73112917 1.70679820 -0.63465083 0 -0.00326177 -0.02872979 0.01528729 0.05770137 0.58115232 -0.47157514 0.78463793 C -2.91949344 2.88842630 -0.08972824 0 -0.36707750 -0.02755791 -0.02592184 0.01435606 -0.37252381 0.53589022 -0.18601425 C 2.73845291 -1.19643664 0.28509215 0 -0.27258238 0.00924458 -0.01112456 -0.03434933 0.01075459 -0.38976020 -0.25984040 C 2.43159032 0.29297534 0.52017719 0 -0.00699861 0.00598671 0.00890874 0.07398363 0.31797770 -0.27715614 -0.25663906 H 0.88550401 -3.16253996 1.30073762 0 0.15400603 -0.00528830 0.03179468 0.00387268 -0.40254161 -0.25884405 -0.32282147 H -2.04964781 -2.01070666 0.30620456 0 0.12448006 -0.01536485 -0.02262051 0.01785545 0.00820655 0.02164762 0.17380869 H -4.59043121 -0.04605173 3.97066116 0 0.16850419 0.00859353 0.02209198 -0.01419012 0.07239119 -0.00595585 -0.17814955 H 1.15196145 -0.61592937 -4.91332197 0 0.14790712 0.01547838 -0.02167165 0.00843692 0.00993410 -0.02879332 0.09700342 H -0.76986873 -2.17173219 -5.13874292 0 0.13771306 -0.00182739 -0.02583570 -0.01328386 -0.01390829 -0.03324807 0.10696259 H 2.36320066 -0.41594520 -2.75240469 0 0.15585329 0.01833728 0.00207372 0.02297293 0.01064629 0.02892874 -0.06897954 H -1.48466647 -3.55707407 -3.18721890 0 0.15642099 -0.01601840 -0.00493114 -0.01998313 -0.04192610 -0.01967903 -0.01670056 H -4.39906788 1.24876487 1.87860191 0 0.16277349 0.02583916 -0.00040482 -0.01107489 0.11194074 -0.15605347 -0.05592822 H -0.80139148 -4.04378271 -0.41592994 0 0.36131787 -0.01355401 0.00562439 -0.01401242 0.24826956 0.25818488 -0.11557804 H 0.55932170 0.43207413 3.35203671 0 0.38146663 0.00312327 0.00906486 -0.01498027 0.06164303 -0.07306629 -0.15134826 H -0.45979679 1.85866630 -0.43831477 0 0.39443082 -0.00675111 0.01558367 0.00448261 -0.32036677 0.27113968 -0.76912814 H 3.76106429 1.29305542 1.85493362 0 0.36313298 0.00534089 0.01736364 0.00110751 0.00063090 0.07889618 -0.16985252 H 6.25055361 1.60847998 1.33687472 0 0.17690237 -0.01397979 0.01176166 0.01201922 0.07318627 0.12807158 0.12416965 H 5.35528564 3.12461519 1.04781449 0 0.18206993 0.01989082 0.00524068 -0.00831748 0.12119281 0.03350231 0.13918039 H 6.41926384 2.46366596 -0.21356851 0 0.21240619 0.00338563 -0.01878573 0.01126655 -0.16725580 -0.07792526 0.14199969 H 2.33077335 -1.49754786 3.57529807 0 0.11278626 -0.02831409 -0.00195022 -0.01170030 0.19794668 0.03890434 0.08862329 H 3.46154094 -0.21407519 3.11029053 0 0.11716423 0.00432431 -0.01534040 0.02528043 -0.17909837 -0.07276271 0.03923187 H 2.50328588 -0.05583012 4.58862114 0 0.12876458 0.01138164 0.02837042 -0.00319967 -0.02699924 0.01106398 -0.20850307 H -0.49112523 0.70909619 -2.70999885 0 0.12844749 -0.01015808 -0.01055919 0.02901662 -0.21307948 -0.14365287 0.11427724 H -2.05167103 1.48682189 -2.90600896 0 0.07929961 0.01179869 -0.01557723 -0.01954683 0.16083713 0.14206073 0.13454533 H -1.13694453 -0.44609904 -0.76662087 0 0.14191453 -0.00721475 0.01520451 0.02577099 -0.28791106 0.00588853 0.10867390 H -2.37706590 -0.76215631 -1.98940372 0 0.09454761 -0.01661838 -0.01974060 -0.01273951 0.11965232 -0.06111345 0.03207823 H -2.21844578 3.69680643 -1.96690273 0 0.07660242 0.00412520 -0.02575852 -0.01045820 0.11250819 -0.09940949 0.05228095 H -1.24494207 4.14738846 -0.56498969 0 0.08332913 0.01635616 0.01680346 0.01882988 -0.00615994 -0.12629174 -0.14681163 H -3.90523148 1.83062375 -1.70820415 0 0.10352342 0.00476641 -0.02880417 0.00202812 0.17189005 -0.24690339 0.16829005 H -4.72599459 1.69623899 -0.18112433 0 0.08711952 -0.00012409 0.01648778 -0.02560201 0.18677559 -0.22449896 0.00246967 H -3.59067225 3.73909044 0.05557926 0 0.11021747 0.01831318 -0.00297003 -0.01351238 -0.04134818 0.05463022 0.09994342 H -2.49618006 2.62803912 0.88517904 0 0.14972007 -0.01098793 0.01726519 0.01403003 -0.10942669 -0.03253455 -0.13944517 H 3.59496284 -1.27533996 -0.38607034 0 0.16364619 -0.00110220 -0.02170067 0.01611693 0.07924148 0.29413974 0.15175396 H 3.02052402 -1.67901671 1.21902835 0 0.12800674 -0.01193842 0.02205404 0.00116451 0.02843048 0.02675285 0.04058478 H 2.08067036 0.70052278 -0.43053994 0 0.17200305 0.00855925 -0.02807434 -0.00805619 -0.01702719 0.07792071 0.28734916 67 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:8]([N:28]([C@@:36]([C:9](=[O:2])[N:27]([C:31]([H:55])([H:56])[H:57])[H:48])([C:35]([C:34]([C:32]([H:58])([H:59])[H:60])([C:33]([H:61])([H:62])[H:63])[H:64])([H:65])[H:66])[H:67])[H:49])[C:30]([H:52])([H:53])[H:54].[O:3]=[S:37](=[O:4])([C:15]1=[C:11]([H:39])[C:10]([H:38])=[C:13]([C:12]2=[C:14]([H:40])[N:26]([c:23]3[c:19]([H:44])[c:17]([H:42])[c:21]([H:46])[c:24]4[c:20]([H:45])[c:16]([H:41])[c:18]([H:43])[c:22]([H:47])[c:25]34)[N:6]=[N:5]2)[S:7]1)[N:29]([H:50])[H:51]" energy=-65245.53782648154 dipole="-1.5488159656524658 -0.6232377290725708 -0.8809223175048828" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 3.66226721 3.82278562 3.81047249 0 -0.66289413 0.00243788 0.04179905 0.02029559 0.25511608 -0.14722586 0.20212768 O 1.37354636 5.24258232 -0.33950055 0 -0.62505591 0.01606559 0.00447600 -0.03332469 -0.14127487 -0.47191373 -0.08405376 O 3.41092110 2.03116798 -2.73342371 0 -0.63774580 0.06874373 0.06258925 0.04247965 -1.32635868 -0.93087691 -0.75051063 O 3.86670852 0.18056168 -4.28170872 0 -0.63464713 -0.06894615 -0.03241441 0.08529253 -1.53163588 -0.15659626 1.02711141 N 0.01187552 -3.61385345 -1.40976560 0 -0.21208572 -0.00929799 0.02588705 -0.06913920 -0.66755444 0.32407781 0.01386830 N -0.69115865 -4.50036860 -0.80762678 0 -0.12673847 0.10276114 -0.03731636 -0.02197086 -0.35645822 -0.14940138 0.31397766 S 1.45811462 -1.36357605 -2.80434704 0 0.17564604 -0.01399786 -0.01983340 0.01861448 -0.98885792 0.62666440 0.19758809 C 2.96249557 4.01239491 2.82770896 0 0.80793792 -0.01369776 0.00249663 0.01053909 -0.05951123 0.92408383 1.54493749 C 2.39372587 4.57101154 -0.23412468 0 0.67319751 0.02853293 -0.01354536 -0.00437221 -1.32684124 0.47540450 0.75012267 C -0.82231188 -0.10187322 -2.52714896 0 -0.21542160 0.00695164 -0.01388788 -0.00323575 1.24038386 0.36370245 -0.31478179 C 0.11649016 0.87028795 -3.07310295 0 -0.04289225 -0.01352457 -0.00438532 -0.00186730 -0.26943135 -0.70626414 0.46488857 C -0.77999270 -2.51031780 -1.65808845 0 0.18534255 -0.00539071 -0.01033732 0.04038066 0.55685806 -0.18735735 -0.20232852 C -0.22619677 -1.32460845 -2.30124974 0 -0.04859561 -0.01736604 0.00095711 -0.01194374 0.48050556 0.37290269 -0.25748065 C -2.03017855 -2.75440931 -1.18252110 0 -0.21190807 -0.03530555 0.01338707 -0.02516994 -0.02540573 -0.46238479 0.36219016 C 1.36169541 0.31666172 -3.24468064 0 -0.35911116 -0.00672517 -0.00243198 -0.02160089 0.35303083 -0.08238791 -0.14623755 C -5.67513084 -3.44390368 2.96104503 0 -0.13096997 0.00577600 -0.00883230 0.01398968 -0.44190359 -1.32161367 -0.11654897 C -3.95906448 -7.01494455 0.16456775 0 -0.12728289 0.01228716 -0.00340918 0.01297953 -0.96420121 0.16673712 0.98481292 C -4.73395205 -2.55881524 2.43601227 0 -0.12278390 -0.01729645 0.00442488 -0.00712776 1.03329504 -0.14342251 -0.95850205 C -3.02585983 -6.14484549 -0.39529118 0 -0.18765861 -0.01637101 0.01505118 -0.00642032 0.49712625 1.31626105 -0.13182423 C -5.71287107 -4.76351643 2.51008177 0 -0.18065414 0.00052433 -0.00735468 0.01075543 -0.29968894 1.63445246 0.85971910 C -4.85584879 -6.54370260 1.11915624 0 -0.17985407 0.00927135 0.00232124 0.00297567 0.79876208 -1.11065781 -1.08768296 C -3.83589721 -2.98816061 1.45412362 0 -0.19784753 -0.02267672 0.00462868 0.00014137 -0.72670692 0.88413101 1.00545406 C -2.96421981 -4.78909254 -0.02394191 0 0.10113254 0.03480658 -0.00854524 0.03330227 -0.50977069 -2.73077369 -0.17806990 C -4.81801176 -5.20483732 1.52521265 0 0.11281033 0.00984596 -0.00123055 0.00877262 -0.04132476 -0.19511296 -0.11382113 C -3.86793303 -4.30976057 0.96269310 0 0.01796577 0.00063706 0.01093053 -0.00788943 0.40220350 0.62473500 -0.00831852 N -1.95191693 -4.01930618 -0.62510949 0 0.11281792 -0.01642385 0.00170402 0.01582783 0.43674910 1.84264684 -0.82464075 N 3.55015802 5.07267380 -0.67904425 0 -0.56728929 -0.03625918 0.00608011 0.05941984 1.38871884 -0.20020656 -0.27382001 N 3.07997489 3.19877100 1.77613974 0 -0.61565942 0.00489587 -0.05074014 -0.05254016 0.01417991 -0.48071629 -1.86786997 N 2.40448666 2.03219938 -5.03054237 0 -0.96041709 0.04019651 -0.00046654 -0.04208500 -0.82007205 0.05010660 0.57357341 C 1.97810197 5.16419363 2.83575892 0 -0.65071005 0.00154515 -0.00105657 -0.00479757 0.03022869 -0.26131499 -0.18993743 C 4.87061882 4.44317865 -0.61195427 0 -0.20003316 0.03808838 -0.00344547 -0.07701743 -0.30923453 -0.16936553 0.15272658 C -0.49918357 0.63586265 1.28264070 0 -0.48651394 0.01056742 -0.00413893 0.03849744 0.17533721 0.39695993 0.27879027 C 1.85687673 0.16181841 0.69852662 0 -0.47012508 0.01911932 0.01082107 -0.02350686 0.04917367 0.41408136 0.35914817 C 0.92305845 1.19773507 1.32581854 0 0.03497477 -0.00618837 -0.02210087 -0.00503570 0.09486379 -0.12048604 -0.42992565 C 0.97638440 2.55651116 0.59648871 0 -0.30649331 -0.01587085 0.01458163 0.02460378 0.10410485 0.28916496 0.12790038 C 2.37878966 3.19868040 0.47790343 0 0.00658656 -0.00938395 0.07922289 -0.00085647 -0.02210542 -0.59448582 0.15991171 S 2.88116193 1.11469734 -3.74298000 0 1.40530980 0.02687846 0.00382466 0.02136617 2.41793680 0.51114100 0.06824166 H -1.85235953 0.13369070 -2.27775860 0 0.17095174 0.00701195 0.00613954 -0.02716859 0.27066663 -0.07514302 -0.08195481 H -0.12419965 1.91454673 -3.27026892 0 0.17702374 0.03201669 -0.00595805 -0.00573867 0.13455600 -0.40707693 0.01593226 H -2.89145160 -2.10111737 -1.22714877 0 0.19573410 0.02106280 -0.00408949 -0.02318762 0.00517384 -0.56296378 0.23069084 H -6.36832952 -3.11068273 3.72801805 0 0.14178741 0.00906271 0.02073446 -0.01830672 0.12255826 -0.08681694 -0.15666811 H -3.98192430 -8.05729198 -0.14078955 0 0.14730130 -0.02819719 -0.00796119 -0.00032355 0.01790890 0.24926035 0.04837022 H -4.68978596 -1.53685951 2.80193639 0 0.14345516 0.02739266 0.01066779 0.00087158 0.05459404 -0.20495467 -0.11224373 H -2.32945848 -6.53086233 -1.13503134 0 0.16908339 -0.01200139 -0.01871691 0.01883885 -0.09526257 0.26348957 0.16149977 H -6.43872786 -5.44948578 2.93690968 0 0.14790568 -0.01598012 0.01250507 -0.01939690 0.18602899 0.03674602 -0.16446739 H -5.57823372 -7.22808456 1.55393767 0 0.14822607 -0.01913970 0.01014615 -0.01752795 0.07902884 0.21346694 -0.02004400 H -3.09859657 -2.27399397 1.10874784 0 0.15340951 0.02005994 -0.00627375 0.02033708 -0.05030869 -0.20331082 -0.05551796 H 3.47752976 5.97547483 -1.12081814 0 0.36691377 0.01567551 -0.00816776 -0.00081260 -0.13104621 -0.13897429 0.12598960 H 3.76576304 2.47348619 1.91141498 0 0.36266038 -0.01280123 0.00312227 0.01116820 -0.02855102 0.09621484 0.04838371 H 2.18640542 1.37429345 -5.76345634 0 0.41972288 -0.00968302 -0.00911451 -0.00655324 -0.01544353 0.08140099 -0.38046595 H 3.21512437 2.58295393 -5.27221107 0 0.43008065 0.01081820 -0.00092057 0.01001731 0.08552316 0.22225912 -0.16982570 H 2.30248308 5.92710304 2.13252401 0 0.19391207 0.01543907 -0.01538062 0.00699690 -0.20960239 0.01224280 -0.11022525 H 1.94666433 5.59390354 3.83516073 0 0.19442879 0.00675471 0.02119872 0.00169150 0.15600030 -0.19031927 -0.11811129 H 0.98658949 4.81066275 2.56969666 0 0.18202159 -0.00831420 -0.00565940 -0.01924273 -0.05834250 0.19215821 -0.21783003 H 4.83838701 3.44835973 -1.06005824 0 0.13692187 -0.02671602 -0.01663905 -0.00702842 0.07511141 0.11826766 0.01140373 H 5.59792423 5.04375124 -1.15912366 0 0.12609465 0.01752274 -0.01560732 0.01819983 -0.23326539 -0.03719391 0.06126912 H 5.19620514 4.35920382 0.42638060 0 0.11895318 0.00077812 0.03063037 0.00275863 0.06629240 -0.00363999 -0.12536056 H -1.18903422 1.34984756 1.73162973 0 0.13658585 0.01914211 0.01115889 -0.00881618 -0.16106325 -0.08930736 -0.06202659 H -0.79444367 0.44693229 0.25235707 0 0.15069024 -0.00303585 -0.02417230 0.00081640 -0.07356973 -0.03731450 -0.02169777 H -0.54097903 -0.29591301 1.84643853 0 0.14122510 -0.01855910 0.01376271 0.00578633 -0.09908386 0.00442244 -0.06673507 H 2.89508367 0.45544559 0.84247339 0 0.12447205 0.00976710 0.00619410 0.02019065 0.09427857 -0.16602352 -0.14486264 H 1.65185070 0.08724229 -0.36540577 0 0.17641698 0.00121827 -0.02456274 -0.00895715 0.06475631 -0.09374627 -0.09559417 H 1.70678186 -0.81078202 1.16673648 0 0.14674352 -0.01860104 0.01275329 -0.00696625 0.07051406 0.00505350 -0.11456307 H 1.20012724 1.33287418 2.37113857 0 0.10807445 0.00250624 0.02593902 0.00652768 0.04963743 0.09728692 0.00125197 H 0.30963957 3.24566031 1.11238241 0 0.13242804 0.01515277 0.01421686 -0.01251828 -0.02927313 0.07389371 -0.13157180 H 0.58666539 2.42394876 -0.41348910 0 0.13999915 -0.00626066 -0.02281464 -0.00633097 -0.04406285 0.05470145 -0.02125845 H 2.94657707 2.54180717 -0.18052186 0 0.14428011 -0.02079880 -0.02043585 0.01145888 0.19735812 -0.01974847 0.15775912 58 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[N:3](=[C:7]([N:16]([O:4][H:30])[H:36])[N:19]([C:24]([C:26]([C:25]([C:23]([H:47])([H:48])[H:49])([H:52])[H:53])([H:54])[H:55])([H:50])[H:51])[H:39])[H:29].[O:1]=[C:5]([N:20]([C@@:28]([C:6](=[O:2])[N:18]([C:22]([H:44])([H:45])[H:46])[H:38])([C:27]([C:9]1=[C:8]([H:31])[N:17]([H:37])[c:15]2[c:13]([H:35])[c:11]([H:33])[c:10]([H:32])[c:12]([H:34])[c:14]21)([H:56])[H:57])[H:58])[H:40])[C:21]([H:41])([H:42])[H:43]" energy=-35296.671175590396 dipole="0.12033741176128387 -1.2940009832382202 0.03412682190537453" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -1.62497163 1.51967442 1.70411718 0 -0.68974727 0.03576415 0.02023908 -0.02493434 -0.11204087 0.66154617 0.52388608 O 0.08005282 -0.89390045 -0.92804241 0 -0.55553818 0.02770989 -0.02908950 0.00182093 -0.11299107 -0.76041925 0.48695382 N 1.74394143 1.38608730 -1.69532275 0 -1.07395911 -0.02426839 -0.01421076 -0.02307550 -0.26051810 -1.12079215 0.11713993 O 0.81807011 2.30967975 0.90340424 0 -0.48118621 0.04133588 -0.08133169 0.05230422 1.17039275 0.63039035 -0.98132116 C -1.62743163 0.38509658 1.24467766 0 0.83608609 0.00508556 0.01720776 0.00670119 -0.69436806 0.55072248 -1.20083046 C 0.25675750 -1.83718085 -0.16523948 0 0.65066022 0.00600406 -0.04489203 0.01229563 -0.61979550 1.71053696 -0.66435361 C 1.88623476 2.59213638 -1.30204737 0 0.87186068 0.01460156 -0.00516449 0.00077189 -0.72303605 -3.34837747 0.36759868 C -2.76646996 -3.39117146 -0.32435569 0 -0.08536429 0.00010593 -0.03269638 -0.05593514 -0.10305707 0.12303119 0.20380098 C -2.53470755 -3.02718711 0.95847702 0 -0.04208991 0.01971615 0.04261069 0.02286227 -0.64977092 0.39488918 0.37233460 C -5.62829065 -1.87995970 2.99287224 0 -0.18694399 -0.00540539 -0.01697225 0.00081948 0.90759826 -0.29343930 -0.55226481 C -6.57365656 -2.02918625 1.96238053 0 -0.10614254 -0.00439453 -0.00228748 0.01732506 0.87284905 -0.36187458 -0.72078001 C -4.27219534 -2.18324518 2.76736522 0 -0.14916049 -0.00219179 -0.01340601 -0.00324751 -0.53975695 0.02836196 -0.19610535 C -6.16746998 -2.48805833 0.69723094 0 -0.28820625 0.00165869 0.00915067 -0.00085411 -0.02684222 0.13367088 0.50287998 C -3.83253884 -2.65121627 1.51001656 0 -0.05592409 -0.00031650 0.01411199 0.01551185 -0.61464566 0.31871891 0.51077437 C -4.81579733 -2.79433489 0.48623797 0 0.26116136 -0.01707139 -0.03744056 0.00944355 1.03131592 0.02875789 0.73506641 N 1.22588909 3.11396217 -0.21459422 0 -0.47846052 -0.10191438 0.10393725 -0.01023046 -0.73136663 1.33600342 0.32864445 N -4.11120462 -3.24986720 -0.60802084 0 -0.42817166 0.00458192 0.03230713 0.02194185 -0.39342141 -0.28269380 -1.27459121 N 0.93909961 -2.92684054 -0.54029453 0 -0.56523138 0.00467435 -0.07845566 0.02660847 0.44273925 -1.02859914 0.38077110 N 2.74561238 3.31673622 -2.06084466 0 -0.66980994 0.03548149 0.03090153 0.02858983 0.69887334 2.07955265 0.29065779 N -0.76332963 -0.50048441 1.75801980 0 -0.59505600 -0.06763957 -0.04312017 0.00782311 0.78520340 -1.64487016 -0.16980869 C -2.59269428 0.09092081 0.11471719 0 -0.68689120 -0.00441480 -0.00335437 -0.00232737 0.42638227 -0.42915514 0.01839340 C 1.51979184 -3.10996413 -1.86935341 0 -0.18475015 0.01458239 0.07653103 -0.03742570 -0.16898003 0.40209731 -0.00746343 C 5.88066912 3.18364406 -0.09580672 0 -0.43241900 0.00454471 -0.04641381 -0.00827216 -0.04242849 -0.13432978 -0.15720142 C 3.47941637 4.49338865 -1.57863021 0 0.03714358 -0.06614446 -0.03151544 -0.00580220 -0.00628894 -0.27885607 -0.52545685 C 5.73570871 3.24420643 -1.61868763 0 -0.16045831 0.02504697 0.03770805 -0.02031775 -0.09043283 0.20815766 0.12364101 C 4.92143869 4.45979309 -2.09779477 0 -0.29698867 -0.02978871 0.02480280 -0.00680950 0.05344666 -0.19168845 0.12514092 C -1.20208013 -2.97970366 1.63275051 0 -0.26177225 0.02792308 -0.02631302 -0.03356094 -0.27860677 -0.26311561 0.17795473 C -0.26104948 -1.80981517 1.28589785 0 -0.01584494 0.06056969 0.02411752 -0.06648261 -0.24125637 0.14912805 0.39425832 H 1.08299124 0.81558442 -1.16034722 0 0.42075953 -0.01176176 0.00245178 -0.00761934 0.28755915 0.67817950 -0.23890382 H -0.16420089 2.23349261 1.01643860 0 0.48021314 -0.00332353 0.00441459 -0.01230072 0.62337583 0.57663125 -0.77767783 H -2.00551939 -3.70402503 -1.02919650 0 0.15721217 -0.00727322 -0.01769367 0.02663586 -0.52287018 0.00003728 -0.17464986 H -5.94510937 -1.51882517 3.96192741 0 0.14546038 0.00978591 0.02492897 -0.00833023 0.06988270 -0.03269966 -0.05251519 H -7.61162519 -1.78495359 2.14326239 0 0.13942163 0.00699692 0.00551312 -0.02788821 0.06391374 -0.03859869 -0.07779290 H -3.55379558 -2.05066371 3.56180644 0 0.13285258 0.00474791 0.02069003 0.01765072 0.00282574 0.04099942 0.10914318 H -6.88517809 -2.60115194 -0.10082391 0 0.15495516 -0.00166235 -0.01755920 -0.01945484 -0.05588549 -0.00204170 -0.03264865 H 1.47961295 4.07935095 -0.03232758 0 0.32919303 0.02019213 0.00067463 0.00419202 -0.35576853 -0.52240354 0.94258565 H -4.51243162 -3.43999648 -1.51522160 0 0.35594010 -0.00350345 -0.01832466 -0.00777750 0.11149065 0.06593437 0.34499514 H 1.07127631 -3.65933013 0.13823000 0 0.34440488 -0.01471515 0.01116526 0.00389890 0.00344940 0.11286755 -0.16533695 H 3.19424176 2.72469211 -2.75220490 0 0.39643812 -0.01103000 -0.00937003 0.00598270 -0.29253808 0.26356971 0.36755171 H -0.25225696 -0.10652999 2.53159809 0 0.36896539 0.00787680 0.01337363 0.00900216 0.10300360 0.06127398 -0.17020586 H -2.29552031 -0.77339095 -0.46172985 0 0.20787676 -0.01806778 -0.01131900 0.00883844 -0.11379817 -0.06700706 0.00971023 H -2.61545110 0.95185131 -0.55043453 0 0.20207366 0.01770778 -0.01294242 0.00151664 0.04993987 0.00616850 0.22885318 H -3.58294868 -0.06845077 0.53368682 0 0.20925818 -0.00429894 0.00961260 -0.02085535 -0.00344038 0.02603498 0.04362550 H 2.29314113 -3.87860751 -1.84156001 0 0.11923397 -0.02026920 0.00201796 0.02252785 -0.19024046 0.09787770 0.14349806 H 1.96359134 -2.17096210 -2.21104622 0 0.16141093 0.03069625 -0.00521769 0.00908033 -0.14421657 -0.15911263 0.11042694 H 0.74166924 -3.40160680 -2.57663822 0 0.11072372 -0.00429465 -0.01542735 -0.02472433 0.13483176 0.01521420 -0.04028203 H 6.28550673 4.12381744 0.29084995 0 0.12814973 0.02175379 0.00268110 0.00916108 -0.06630889 -0.13046627 0.00379447 H 4.91519213 2.99043846 0.38091627 0 0.14468345 -0.00636300 0.00415784 -0.02470131 0.19412865 0.04489212 -0.00994010 H 6.56245995 2.37379980 0.18046735 0 0.13321142 -0.01957816 0.00029662 0.01535235 -0.13804381 0.15541002 0.05291034 H 3.48293805 4.53674269 -0.48463783 0 0.07988948 -0.00400485 0.02959508 0.00918141 -0.01452122 -0.12307674 -0.13922317 H 2.98584676 5.40094090 -1.94220889 0 0.07042359 0.02056440 -0.01987844 -0.01412745 0.13861199 0.00977612 0.11210820 H 6.73412848 3.29884553 -2.06358600 0 0.10329158 0.00665282 -0.00579565 0.02532640 -0.16543762 -0.03380640 -0.03747277 H 5.26975060 2.31909108 -1.97265041 0 0.11070998 -0.02216559 -0.00149157 -0.01624140 0.10708140 0.11965615 0.02513465 H 4.90203762 4.46112871 -3.19221377 0 0.12210149 -0.00427499 -0.02395043 -0.00212121 -0.03251005 0.08562903 0.09450942 H 5.42909384 5.37528276 -1.77937829 0 0.12510005 0.01728762 0.01195589 0.01216645 -0.07300071 -0.05807988 -0.07423326 H -1.37443960 -2.96033692 2.70936584 0 0.14312458 0.00433833 0.02341071 -0.01045250 0.16029173 0.02660516 -0.02694039 H -0.68945068 -3.91848040 1.42097378 0 0.11341385 -0.02371827 -0.00920563 0.00520781 0.13040029 0.02396725 0.07606145 H 0.63565421 -1.99095690 1.87755287 0 0.12289449 -0.00386268 0.01836725 0.02260530 0.00853647 0.13315605 0.14480856 66 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:9]([c:19]1[c:15]([H:39])[c:13]([O:8][H:37])[n:6][c:20]2[c:17]([H:40])[c:14]([H:38])[c:16]([F:5])[c:18]([H:41])[c:21]12)[N:23]1[C:30]([C:11](=[O:3])[O:7][H:36])([H:59])[C:31]([H:60])([H:61])[C:32]1([C:27]([H:50])([H:51])[H:52])[H:62].[O:2]=[C:10]([N:24]([C@@:35]([C:12](=[O:4])[N:22]([C:26]([H:47])([H:48])[H:49])[H:42])([C:34]([C:33]([C:28]([H:53])([H:54])[H:55])([C:29]([H:56])([H:57])[H:58])[H:63])([H:64])[H:65])[H:66])[H:43])[C:25]([H:44])([H:45])[H:46]" energy=-46385.30298360103 dipole="2.3773739337921143 0.06814689189195633 -1.055199384689331" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -4.02717924 0.48908946 -0.79204583 0 -0.55076617 0.03767610 -0.00535072 -0.00136716 -0.08429835 -0.51277894 0.27093071 O 2.05586052 2.72076154 2.84568572 0 -0.64480048 0.00123121 0.03681346 -0.03085342 -0.13099219 -0.06421115 0.07059407 O -1.83829844 -4.19413948 0.61436969 0 -0.59207219 -0.06747664 -0.01153239 -0.01240726 0.27873224 1.21288395 0.46031037 O 1.79117370 3.01191401 -1.61770976 0 -0.60785413 -0.00235185 0.00002466 -0.03923628 0.13722570 -0.14584033 0.38441086 F -6.61551619 0.93288863 3.40516949 0 -0.19689822 -0.01339313 -0.01200555 0.00101762 -0.01461693 -0.40858832 -0.25056243 N -6.74839211 -3.62059331 0.32224286 0 -0.56203669 0.03273727 0.01047802 0.00959577 0.82066017 -1.43045890 -1.82890320 O -1.51271999 -2.20923877 1.65712214 0 -0.61846209 0.05135791 -0.02335900 0.00106265 -0.13675389 -0.28248712 -0.86276227 O -5.97657490 -4.96368027 -1.37266016 0 -0.60475099 -0.00121621 0.03559595 -0.05387494 0.01137094 -0.00563962 0.12329166 C -3.72978687 -0.69228590 -0.65895867 0 0.64878380 0.02546422 -0.00701367 0.01785741 1.23289847 1.70670056 -0.89569640 C 2.83493257 2.88109469 1.92077005 0 0.81516743 -0.00954319 0.00048315 -0.01569432 -0.23130320 0.87137318 1.58044171 C -1.69525969 -2.98476458 0.56211072 0 0.76021892 0.00948166 0.04787308 0.00606760 -0.50622910 -1.57944727 -0.69418156 C 2.99927783 3.03455353 -1.42093086 0 0.66086739 0.01853530 -0.02359184 -0.01963286 -1.39439189 -0.72020340 0.13215739 C -5.88221169 -3.81133389 -0.66512418 0 0.67909801 -0.05559780 -0.00624445 -0.03963597 -1.33391666 0.06413040 1.38921154 C -7.58198977 -1.17267048 2.86244202 0 -0.25546926 -0.01151668 -0.00302451 -0.00853320 -0.47876605 -1.03622818 -0.28159913 C -4.90054226 -2.88326907 -0.99182153 0 -0.42887062 0.03081974 -0.00620394 0.01528981 1.06450915 1.94392455 0.32430032 C -6.63150501 -0.17795245 2.63383484 0 0.34683242 0.06829196 0.04972665 -0.00675846 1.14652836 -0.60779172 -1.51633441 C -7.59589624 -2.32148671 2.06415701 0 -0.20735036 0.00500272 0.00291494 -0.00169648 -0.41842431 1.32930565 1.35262942 C -5.69640493 -0.33722138 1.60672915 0 -0.32255459 -0.01650564 -0.03580318 0.00727856 -0.50793034 0.98317027 1.28645039 C -4.77316475 -1.68314433 -0.27278164 0 -0.01714838 0.00259121 -0.00132274 -0.01761349 -0.05265223 -2.47425628 -0.74900651 C -6.66953278 -2.48941827 1.03192627 0 0.34079489 -0.03577964 -0.02170654 -0.00597356 0.38444316 0.29665777 -0.24396095 C -5.69841385 -1.48539758 0.78190482 0 0.00254596 0.02024556 -0.00400308 0.00532141 0.04144695 0.86052984 0.56737816 N 3.77643681 3.79882455 -2.19419312 0 -0.58004272 -0.00150374 0.00517060 0.06632076 1.20971417 0.64599717 -0.54742187 N -2.41985536 -1.05899882 -0.96817005 0 -0.34153506 0.00101560 0.00781074 0.03493865 -2.86605644 -0.86090058 1.01246727 N 2.80997658 2.06130409 0.87226844 0 -0.61632669 0.00865230 -0.05901748 0.03080398 0.70939589 -0.65623516 -1.90367067 C 3.85474253 4.00120354 1.98165798 0 -0.66323572 0.00566235 0.00936380 -0.00375195 -0.15225007 -0.19079575 -0.14894377 C 5.23656321 3.89902663 -2.16892982 0 -0.18701725 -0.00433801 -0.00218866 -0.08159762 -0.32581434 -0.13655682 0.23811713 C -0.89952523 0.82552516 -0.22518510 0 -0.55594450 -0.01404183 -0.01795497 -0.01511886 -0.33684793 0.06589744 -0.08147991 C 4.65025187 -1.63127005 -0.53938895 0 -0.46889246 0.03006708 0.00689675 0.00577375 -0.26755524 0.15606026 0.26499170 C 6.16471481 0.24863954 0.00255177 0 -0.46175775 -0.01302323 -0.00281051 -0.03075684 -0.41418466 0.09969832 0.33735913 C -1.71536946 -2.32197928 -0.82564837 0 -0.08011743 0.04902647 -0.01916799 -0.01179814 0.31564477 0.71225333 0.28526384 C -0.44756773 -1.52366292 -1.19838858 0 -0.30775928 -0.00185100 0.01047490 -0.02316468 1.25395775 -0.17927189 -0.23834035 C -1.27576423 -0.22796160 -1.26675189 0 0.21380168 -0.00662239 0.03064023 -0.02948482 0.67567760 0.52889049 0.14300157 C 4.70053577 -0.19902787 -0.01117297 0 0.03011727 0.00100186 -0.01892251 0.01275001 0.26923057 -0.06898321 -0.48531142 C 3.83180428 0.70938635 -0.89942908 0 -0.30876100 0.00253861 0.02378039 0.01370576 0.10549957 0.09247670 0.37496370 C 3.63165951 2.13097978 -0.34348604 0 0.00342771 -0.03262540 0.06210336 -0.03174394 -0.09507493 0.08702073 0.27888992 H -1.55930746 -2.81276298 2.41413069 0 0.47388783 -0.00529170 0.01075298 -0.00070071 0.02784589 0.11789947 -0.10210826 H -5.19041109 -5.05540133 -1.92448008 0 0.44779757 -0.00418130 -0.00759068 0.00955960 -0.27597365 0.01320274 0.12433912 H -8.30462551 -1.04620922 3.66288185 0 0.17290065 0.00191780 0.01955685 -0.01865369 0.11389425 -0.03962271 -0.14788969 H -4.24853468 -3.08688164 -1.83122575 0 0.16599499 0.00122653 -0.01871157 0.01576402 0.04681247 0.08053622 0.05801380 H -8.32742023 -3.10458326 2.23310232 0 0.17195688 -0.02093506 0.00294636 -0.01812016 0.16599104 0.16145581 -0.04925806 H -4.97457266 0.46256453 1.47366953 0 0.19966191 0.02130119 -0.00533809 0.01726605 -0.10988904 -0.24259765 -0.17678513 H 3.27594852 4.34843588 -2.87752819 0 0.37456444 0.00977752 -0.01171615 -0.00885580 0.01046239 -0.19983831 0.14726502 H 2.06974792 1.37847710 0.89194554 0 0.37993163 -0.01062001 0.00066340 -0.01283042 -0.02796373 0.09378770 -0.04832761 H 4.85722256 3.57902288 1.97773671 0 0.16846995 -0.01052361 0.00509856 0.01905745 0.12141624 0.13715844 -0.11793720 H 3.70259404 4.55820036 2.90538788 0 0.20968480 0.00891012 0.01985154 -0.00641659 -0.03479829 -0.18079405 -0.18095607 H 3.71549439 4.66710091 1.13298345 0 0.18161029 0.01365103 -0.01651123 -0.00778662 0.20871131 0.06202608 -0.07984690 H 5.56797409 4.35199976 -1.23254573 0 0.10985489 0.01484749 0.02639324 0.00304455 0.13418265 -0.02823789 -0.11949410 H 5.68588114 2.90911770 -2.27083445 0 0.11649614 -0.02916428 -0.00293531 0.00675849 0.06879825 0.15453893 0.00189518 H 5.57672548 4.52228594 -2.99789953 0 0.13625447 0.01781555 -0.02375318 0.00670390 -0.15771797 -0.13954730 0.16608821 H 0.09086198 1.23398924 -0.44286796 0 0.16705190 0.01187265 -0.00889529 0.01917847 -0.15794237 -0.02339761 -0.11933062 H -0.88915944 0.39441428 0.78042579 0 0.16343729 -0.01109545 0.02055193 -0.00358520 -0.03611058 -0.01398574 -0.18358284 H -1.62158895 1.64725459 -0.24223273 0 0.18240263 0.01661260 -0.00256560 -0.01771269 0.21551266 -0.16708925 0.03521182 H 5.24900627 -2.27915835 0.10071577 0 0.14702673 -0.00979661 0.01683766 0.01356042 -0.02753677 -0.05828559 -0.13325964 H 3.62230587 -1.99239039 -0.53065640 0 0.13542759 -0.00387524 0.00295681 -0.02299966 0.04126398 -0.14300478 -0.11701461 H 5.03967333 -1.67226338 -1.55637348 0 0.14336316 0.00390592 -0.02020024 0.00914324 -0.02128171 -0.09116343 -0.00683527 H 6.75287151 -0.45800105 0.58844715 0 0.15033941 -0.01820190 0.01351470 0.00788754 0.07155503 0.10710360 -0.08134733 H 6.55856609 0.28438514 -1.01339889 0 0.13650519 -0.00274617 -0.02208236 0.00443375 0.05373531 0.02424537 0.03190351 H 6.25606394 1.22852516 0.46724162 0 0.12594211 0.01947065 0.01293207 -0.00282679 0.20970215 0.05509410 -0.06501143 H -1.97963607 -3.05642104 -1.59186137 0 0.13198252 -0.01559474 -0.02379115 -0.00394737 -0.03436847 -0.11107975 0.61982518 H 0.33067328 -1.52001667 -0.42794299 0 0.14060855 0.00319856 0.02172760 0.01426610 -0.21346447 0.02337389 -0.20159693 H -0.00693500 -1.81755042 -2.15572524 0 0.13355413 -0.00558167 -0.02563170 0.00693761 -0.10092812 -0.03943397 0.30772555 H -1.31723332 0.21104817 -2.27018547 0 0.08705133 0.01575107 -0.02815416 -0.00110336 -0.08465967 -0.02769640 0.25392720 H 4.31551552 -0.19846100 1.00826609 0 0.11449477 -0.00109671 0.02554579 -0.00801378 -0.04782416 0.12094373 0.00147777 H 2.84917665 0.25136408 -1.02759099 0 0.14136994 -0.01144790 0.00008120 -0.02156934 -0.02600626 0.10049363 -0.09733500 H 4.29245424 0.77378833 -1.88630843 0 0.13722801 0.00095652 -0.01948921 0.01342876 -0.04587457 -0.01262230 -0.05278387 H 4.60420561 2.54243255 -0.08944336 0 0.13169117 0.00813514 0.00746253 0.02558094 0.00539184 -0.03157561 0.18620339 44 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:9]([C:13]1=[C:14]([H:29])[c:20]2[c:18]([Cl:6])[c:16]([H:31])[c:15]([H:30])[c:17]([H:32])[c:19]2[S:8]1)[N:21]([O:7][H:28])[H:33].[O:2]=[C:10]([N:23]([C@@:27]([C:12](=[O:4])[N:22]([C:25]([H:39])([H:40])[H:41])[H:34])([C:26]([C:11](=[O:3])[O-:5])([H:42])[H:43])[H:44])[H:35])[C:24]([H:36])([H:37])[H:38]" energy=-57007.81036687714 dipole="1.1360934972763062 -0.21099287271499634 0.4506843686103821" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 5.07900858 -3.12708473 -5.33948421 0 -0.62606424 -0.00377018 -0.02872168 -0.02150994 -0.12790126 0.20565805 -0.01023825 O -5.27004147 0.20262522 3.13194275 0 -0.65428841 -0.04101134 -0.00327828 -0.00822572 0.04834588 -0.40316913 -0.08895637 O -1.77717876 2.29911780 0.44002765 0 -0.80141377 0.01201783 -0.02464374 -0.01802791 -0.64759326 -0.43720338 -0.01993488 O -2.86826372 -2.39429259 1.86244655 0 -0.65654033 -0.02497333 -0.02179943 -0.00778269 0.13818558 0.47539413 -0.12949620 O 0.28578761 2.17721295 1.22386873 0 -0.80685979 0.01986360 -0.01154318 0.02737068 0.43231308 -0.63564050 0.18560977 Cl 0.84773743 0.65368664 -5.82046986 0 -0.16931517 -0.00096318 -0.05086540 -0.03488792 0.15232038 -0.02775116 0.27133489 O 7.24789333 -3.94540429 -3.90791869 0 -0.43680450 0.06598131 0.05325688 -0.04673257 -0.58409858 0.79628521 0.62113464 S 4.31248522 -0.97278661 -2.10121036 0 -0.04701442 0.01857728 0.01717530 -0.04466817 -0.39334786 0.12976904 -0.38553607 C 5.21420240 -2.58684874 -4.24547911 0 0.70531875 -0.02104321 -0.02178844 0.00636996 1.48234034 -1.85532260 -1.00926435 C -4.54471111 1.17781270 2.98973417 0 0.81695074 -0.02918090 -0.00888627 -0.00185024 -1.00352871 -0.34098902 0.26748341 C -0.85983694 1.70712638 1.05175960 0 0.90484011 0.02565143 -0.02030990 0.00730320 0.35477942 1.21564293 -0.31911746 C -2.73670292 -1.39454246 2.56474853 0 0.68551725 -0.03173723 0.01588629 -0.00097369 -0.62601674 -0.28665367 -0.98966157 C 4.27197838 -1.58196378 -3.75564027 0 -0.23155957 -0.00260982 0.01202016 -0.00503933 -0.99041629 1.18386316 0.26587623 C 3.27653790 -0.98470765 -4.50077868 0 -0.09434315 0.00792791 0.00587443 -0.01446310 0.56288660 -0.24162717 0.71578676 C 1.25552773 1.74638343 -1.95315051 0 -0.10897596 -0.02187122 -0.00995854 -0.00364018 0.56238145 -0.46389571 0.04940011 C 0.80506516 1.64588654 -3.27520394 0 -0.17827335 -0.00559409 0.01309621 -0.00296625 0.22402763 -0.44607744 -0.66882598 C 2.33628297 0.97172368 -1.52058399 0 -0.15354858 -0.01115445 -0.00574430 -0.00519689 -0.22248015 0.25233814 0.18980491 C 1.42774642 0.77081108 -4.17606783 0 0.11026673 -0.00953557 -0.03542745 -0.01122168 -0.41545102 0.72330010 1.01309979 C 2.95901537 0.09844938 -2.42057300 0 0.04100979 -0.00371055 0.00781242 0.00026334 -0.17732324 0.40288660 0.56691694 C 2.50889206 -0.00683389 -3.73594975 0 0.00978112 -0.00731073 -0.00451353 0.00073920 0.45166925 -0.89810723 -1.26779735 N 6.29782915 -2.97098875 -3.47268891 0 -0.40977305 -0.09861396 -0.04364434 0.09036117 -1.19526398 0.69270498 -0.41726258 N -2.66521358 -1.56184340 3.89390254 0 -0.55369443 0.05932673 0.03932618 -0.00178940 0.54920816 0.55204988 1.23069715 N -3.29035258 1.13105404 2.55374861 0 -0.62261540 -0.06900070 -0.03802846 0.03015481 1.21514249 -0.12261268 0.09235256 C -5.05743122 2.55363083 3.33932209 0 -0.71331978 0.00222957 0.00066423 -0.01223806 0.06627924 0.09901726 -0.03948766 C -2.42960191 -0.55900788 4.93276787 0 -0.18803276 -0.05561810 -0.06777169 -0.01896896 -0.31101802 -0.00300707 -0.49455741 C -1.14346015 0.32644430 1.66011572 0 -0.56867886 -0.00796878 0.00334248 -0.03492931 -0.26768330 -0.31545416 0.50116968 C -2.63383555 -0.00712352 1.88869357 0 0.05746969 0.07645036 0.03192658 0.00018581 0.02194087 0.24276625 -0.20131984 H 6.98624134 -4.27900076 -4.79218245 0 0.45188099 -0.00703716 -0.01187197 -0.00020506 -0.66217864 0.85729158 0.61285645 H 3.08282638 -1.21809077 -5.54467726 0 0.18034448 -0.00696169 -0.03043267 -0.00656204 0.14844869 0.00224915 0.35670736 H 0.75496095 2.41410255 -1.25382209 0 0.20220061 0.01606737 0.02327507 -0.01641918 0.11507793 -0.25569889 -0.04163992 H -0.04302300 2.24347544 -3.59404922 0 0.16918682 0.01502432 -0.00631049 -0.02330820 0.17669004 -0.15719348 -0.01401906 H 2.66265917 1.05114043 -0.48687547 0 0.17289445 0.00328412 0.02925386 0.00532013 -0.11200096 -0.02145912 -0.22180705 H 6.41092730 -2.52213144 -2.56574273 0 0.38431245 0.01162432 0.01980887 -0.00103439 0.85049415 -0.86657685 -0.44596601 H -2.78521633 -2.51690674 4.18744469 0 0.34983805 -0.01626320 0.00487356 -0.00318784 0.00466874 0.08897452 -0.15474544 H -2.84548903 2.02046442 2.36800385 0 0.40023756 0.01399393 -0.00618140 0.00853780 0.00020742 -0.19964433 -0.28900585 H -6.08006048 2.47157454 3.70144200 -1 0.19360667 -0.00642250 0.00535906 -0.01892374 0.15698715 -0.01703048 -0.03350103 H -5.02892399 3.17408085 2.44501042 0 0.19303294 0.00871841 -0.02000429 0.00060224 0.02882727 0.16147172 0.10165667 H -4.41997194 2.98539901 4.10728121 0 0.17631415 0.00538060 0.01516291 0.01310504 -0.02865825 0.22086748 -0.01015829 H -3.36900949 -0.06388436 5.18206406 0 0.11428154 0.00939153 -0.00273608 -0.02969740 0.10509836 0.09253043 0.11000696 H -1.71446192 0.18963321 4.58969021 0 0.12900493 0.01893009 -0.01684206 0.01751322 -0.11769645 -0.13056080 0.09136176 H -2.03311658 -1.03899789 5.82712364 0 0.10058963 -0.01608150 0.02161390 0.01053082 -0.00301584 -0.04851455 -0.14958882 H -0.61861372 0.26215291 2.61452079 0 0.15466532 0.00217171 0.01805514 0.00915048 0.13596475 0.02194446 -0.10360134 H -0.71672475 -0.43324751 1.00260985 0 0.18337528 -0.01344919 -0.01585428 0.00667383 -0.07144888 0.03523937 0.07921328 H -3.09236264 -0.10830137 0.90427798 0 0.13435827 0.00299576 -0.02837682 -0.00911348 -0.03439647 -0.27364677 0.18346585 64 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]1[C:13]2=[C:12]([O:6][C:14]([c:20]3[c:17]([H:39])[c:16]([H:38])[c:18]([H:40])[c:21]([S:34](=[O:4])(=[O:5])[N:25]([C:28]([H:52])([H:53])[H:54])[H:45])[c:19]3[H:41])=[C:10]2[H:35])[C:11]([H:36])=[C:15]([H:37])[N:22]1[H:42].[O:2]=[C:8]([N:24]([C@@:33]([C:9](=[O:3])[N:23]([C:27]([H:49])([H:50])[H:51])[H:43])([C:32]([C:31]([C:29]([H:55])([H:56])[H:57])([C:30]([H:58])([H:59])[H:60])[H:61])([H:62])[H:63])[H:64])[H:44])[C:26]([H:46])([H:47])[H:48]" energy=-53448.775974445176 dipole="-1.4021496772766113 0.29176265001296997 1.8206816911697388" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -1.77428412 1.84755206 1.19132984 0 -0.64598298 0.03346779 -0.03035314 -0.00529222 -0.05946746 0.49436951 -0.20898463 O 7.09450579 4.20567846 0.89952815 0 -0.61868590 0.00137846 -0.03048845 0.03034982 -0.30769879 -0.09862161 -0.22346881 O 4.12399864 4.12668037 -2.24897790 0 -0.62630415 -0.01049524 -0.03570678 -0.00506630 0.13218997 -0.62092268 0.29815575 O -3.92802906 -6.28119755 -4.46423864 0 -0.60349846 -0.01814147 -0.08776051 0.05251337 -1.24685490 0.85690516 1.41538012 O -3.75986671 -6.81754637 -2.08102083 0 -0.62296462 -0.05912197 0.05679091 0.06110284 -1.02281713 1.66234350 -0.44059810 O -3.24051595 -2.49175549 0.74908286 0 -0.25895321 0.02653269 -0.00950494 0.00100527 0.19750477 0.03732594 0.29908720 C -1.85561860 0.71649784 1.64037633 0 0.75391078 0.01886222 0.01384030 0.01482066 -0.09614711 1.45946288 -1.11782646 C 6.15839338 4.17560625 1.68409801 0 0.78405583 -0.00787359 -0.02752266 0.00526026 1.64639640 0.38127291 0.07585390 C 4.28033257 4.48319960 -1.08768058 0 0.66845632 0.02386742 -0.02201304 -0.00605489 -0.12323929 -0.64667726 -0.72493929 C -3.33577728 -0.47866881 -0.26169547 0 -0.28626648 0.04976672 0.02065168 0.03087936 0.15268555 -0.06120294 0.18057251 C -1.89616060 -1.84368789 2.78496027 0 -0.43236819 -0.00797878 -0.02256366 -0.01353697 0.03914657 0.00142045 -0.00951467 C -2.56049871 -1.58994913 1.51552689 0 0.39810658 -0.06982700 -0.01447875 -0.02621564 0.64571387 -0.08581797 1.08806956 C -2.56687164 -0.34909356 0.95594645 0 -0.25655797 0.04553972 -0.05242949 -0.01734828 -0.13442968 -0.68277198 0.21855727 C -3.71272755 -1.79594433 -0.33699065 0 0.24860942 -0.06600909 0.04358838 0.01346575 0.19854645 1.92180240 -0.22916058 C -1.24059308 -0.81672031 3.42780519 0 0.10094459 0.06148294 -0.03566143 -0.00207782 -0.94424868 -0.61660993 -1.36233294 C -6.10968065 -2.37167859 -3.20609140 0 -0.15869863 -0.00504219 0.00584176 0.01185647 0.48162276 -0.19395745 0.27789313 C -5.40901899 -1.72606122 -2.18143320 0 -0.10443962 -0.01037013 -0.00418185 0.00837670 -0.06763629 -0.28214657 -0.14677790 C -5.86505842 -3.71842265 -3.48653579 0 -0.06012584 0.00400902 0.01193717 0.01940284 0.01752401 -0.14141293 -0.18861105 C -4.25059891 -3.78901076 -1.68420219 0 -0.08203699 0.00728544 -0.01729888 -0.00948177 0.08638748 -0.52295935 -0.21794221 C -4.47538328 -2.43421602 -1.40920293 0 -0.01357849 0.00212996 -0.00612364 -0.00051841 -0.14003426 -0.79650414 -0.02889476 C -4.92464304 -4.42646170 -2.73133969 0 -0.18592885 0.03541833 -0.00201084 0.00102579 -0.10418931 0.19767399 0.28009787 N -1.22130787 0.45107812 2.83327627 0 -0.53913629 -0.04531734 0.00495764 -0.00813150 -0.05718455 -1.88352537 1.11281037 N 4.19982958 5.79965734 -0.84330934 0 -0.55444640 0.02089636 0.06665356 0.01376788 -0.11095984 1.11533165 0.89906299 N 4.91810513 3.83197594 1.33524191 0 -0.59191293 -0.01916662 -0.07032204 -0.01861451 -1.24504578 -0.31303340 -0.72762674 N -6.04610968 -6.90652752 -3.23154426 0 -0.69310921 -0.00510395 0.06069029 -0.05265970 0.33597904 1.19200921 0.13392423 C 6.37534618 4.54893875 3.13178563 0 -0.69026035 0.00204689 0.00940158 0.01624293 -0.01681498 -0.04835011 -0.02635278 C 4.29230261 6.55882502 0.40249491 0 -0.17770036 -0.05095495 -0.07084151 -0.00457757 0.19706821 -0.36873409 -0.10886194 C -6.75621510 -7.00078201 -1.95161617 0 -0.15968201 0.01171316 -0.08174328 0.04026809 0.05643625 -0.25368831 0.45051780 C 2.22417974 0.37475359 0.99232054 0 -0.47847804 0.01217732 -0.00772279 0.02792312 0.02839581 0.42737561 0.13953540 C 4.68854189 0.34238717 0.68159795 0 -0.47439107 0.01728702 0.00326846 -0.03086706 0.02027594 0.52518022 0.16299386 C 3.49256492 1.22877717 1.03470385 0 0.05169277 -0.01189310 -0.02048419 0.00336815 0.03221120 -0.17853211 -0.36583391 C 3.33338475 2.43055320 0.08112863 0 -0.32365933 -0.00862436 0.01532245 0.02510622 0.08595981 0.04141766 0.08280906 C 4.54053974 3.38885164 -0.01494472 0 -0.00957998 0.00408480 0.07849556 -0.00167320 0.06436172 -0.12149192 0.32568601 S -4.53051615 -6.14894485 -3.13551402 0 1.26130486 -0.03666685 -0.01051005 0.01850309 1.44128144 -2.38696551 -0.75754648 H -3.54084086 0.30458072 -0.98484886 0 0.19612953 0.02260735 -0.01724490 -0.00195119 0.07027150 -0.33565727 0.23769239 H -1.93100941 -2.84329557 3.20563483 0 0.19980064 -0.02437012 0.00882944 -0.00156555 0.11355019 0.29266915 0.03524710 H -0.74393892 -0.99869251 4.37942791 0 0.14434898 -0.01168199 0.03176184 0.01512552 -0.10060374 0.41811758 -0.37914273 H -6.83465147 -1.82144630 -3.79802108 0 0.15549187 0.01500030 -0.01647033 -0.01928955 0.14752227 -0.12440881 0.13674952 H -5.60151386 -0.67473459 -1.98654640 0 0.14953806 0.02898309 0.00499372 -0.00614599 0.05669852 -0.24220219 0.05601059 H -6.39132881 -4.21179056 -4.30153179 0 0.16235304 -0.01524622 -0.02438261 -0.01388969 0.14595357 0.08933394 0.25032043 H -3.51843691 -4.34274340 -1.09788179 0 0.17419037 -0.01674336 0.01634767 0.02186088 -0.25710762 0.09446824 -0.17379971 H -0.78294283 1.24225819 3.29268408 0 0.38665667 0.01455122 0.00818278 0.00756214 -0.17843057 -0.29907596 -0.31154352 H 4.05532789 6.33623409 -1.68512714 0 0.36611372 0.00944212 -0.01500783 -0.00218299 0.02223643 -0.22349766 0.06505987 H 4.20575809 3.84512424 2.04428029 0 0.35551244 -0.00089024 0.01174009 -0.01302332 0.02295632 -0.03948779 -0.09080621 H -5.85830736 -7.82161236 -3.62112260 0 0.40358257 -0.01461454 -0.00628829 0.00130876 0.08383077 0.04105438 -0.17589319 H 7.41985655 4.82989168 3.26648760 0 0.21265870 0.00452620 -0.00137084 0.02155779 -0.23441100 -0.06202140 -0.05880342 H 6.14669228 3.69166493 3.76217604 0 0.18216649 -0.01886999 0.01096217 -0.00107007 -0.07351612 0.09972811 0.15904157 H 5.73499298 5.38935184 3.39148283 0 0.17677559 0.01866157 0.00359491 -0.01040361 -0.05345597 -0.02400803 0.18554296 H 3.63676095 6.12972116 1.16113305 0 0.10320764 -0.01664340 0.01475299 -0.01973332 0.13187347 0.18274863 -0.03093585 H 5.32560539 6.56621456 0.75489718 0 0.12443937 -0.00596331 0.00304515 0.03128263 -0.16120709 0.07552815 0.16135544 H 3.98451447 7.59004259 0.22253966 0 0.12032617 0.02789378 -0.00805873 -0.00873048 -0.00048966 -0.22603634 -0.08618683 H -6.95998669 -6.00467491 -1.54421616 0 0.13202478 0.02957424 0.00772818 -0.00265181 0.07977008 -0.20470250 -0.23467442 H -6.16965580 -7.56379747 -1.21680224 0 0.11166083 -0.01597420 0.01579620 0.02275763 -0.13650091 0.15329655 -0.02487949 H -7.71265984 -7.51434565 -2.09266996 0 0.12287545 -0.01449092 -0.00848548 -0.02548641 0.24280187 0.19707300 -0.15092579 H 2.30397582 -0.44590643 1.70475161 0 0.13787843 -0.01599383 0.01536734 0.00657378 -0.07671763 -0.02974076 -0.07454073 H 1.36059391 0.98698777 1.25291204 0 0.14393605 0.01693391 0.00411521 -0.01679857 -0.12982196 -0.14678575 -0.07418142 H 2.07917166 -0.03180416 -0.00941150 0 0.15223013 -0.00596181 -0.02206631 0.00121334 -0.05930910 -0.02230988 0.07814164 H 4.71921587 -0.52222359 1.34406245 0 0.14257343 -0.01671475 0.01572687 -0.00355471 0.04157263 -0.00541253 -0.09170452 H 5.61583710 0.90165681 0.80480748 0 0.14508927 0.01711773 0.00462976 0.01750855 0.09361228 -0.15666673 -0.09512200 H 4.61029148 0.00287753 -0.35179314 0 0.15087064 -0.00425619 -0.02202952 -0.00577894 0.06011479 -0.03354308 0.04343212 H 3.61807752 1.59080732 2.05540943 0 0.07546154 0.00432877 0.02407167 0.00343178 0.04987829 0.03703085 0.07020164 H 2.46242309 3.00788569 0.39458674 0 0.12466910 0.01160960 0.00755459 -0.01877139 -0.13869287 -0.00664758 -0.04092818 H 3.12567997 2.04333997 -0.91791677 0 0.16795927 -0.01114453 -0.02229046 -0.00168067 0.03157855 0.21002023 0.03659411 H 5.37794971 2.81408525 -0.41424912 0 0.16111174 -0.01905611 -0.00975897 0.02113890 0.02179073 0.28107658 0.02892540 64 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:8]1[C:13]([C:9](=[O:2])[N:32]([c:30]2[c:22]([H:49])[c:16]([H:43])[c:17]([H:44])[c:26]([Cl:5])[c:23]2[H:50])[H:53])=[C:12]([H:40])[O:7][c:28]2[c:20]([H:47])[c:14]([H:41])[c:15]([H:42])[c:21]([H:48])[c:29]21.[O:3]=[C:10]([N:34]([C@@:38]([C:11](=[O:4])[N:33]([C:36]([H:59])([H:60])[H:61])[H:54])([C:37]([c:31]1[c:24]([H:51])[c:18]([H:45])[c:27]([O:6][H:39])[c:19]([H:46])[c:25]1[H:52])([H:62])[H:63])[H:64])[H:55])[C:35]([H:56])([H:57])[H:58]" energy=-58769.33098663688 dipole="1.051200032234192 -0.18824470043182373 -1.4569084644317627" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -0.85244650 5.98718786 0.11397332 0 -0.56822407 0.01924375 -0.00637284 0.01146349 0.01455506 0.08041237 -0.08513099 O -3.71100283 4.80000210 2.83066320 0 -0.61063170 -0.00603307 0.03337050 -0.02810079 -0.14890693 0.05846484 0.02445726 O -0.50186747 -7.21903133 -1.04409742 0 -0.64587235 -0.01499116 0.00520763 -0.04419709 -0.34013057 0.01607708 -0.01869570 O 4.62725115 -6.84052372 -1.79996336 0 -0.57905227 -0.01582774 0.01172544 0.02828891 -0.26144591 0.36201149 -0.21460398 Cl -6.72054625 8.63916016 4.52423906 0 -0.15742843 -0.00885181 0.02482284 -0.06958807 0.32556805 -0.01326882 -0.11028171 O -0.31922957 -0.62819731 1.35763800 0 -0.59656113 -0.06037825 -0.00000421 -0.00903917 -0.54888880 -0.23183618 0.34668815 O -1.98082793 2.09023952 0.31467301 0 -0.26544294 0.02812509 -0.01102877 0.00639861 -0.72573036 1.14656305 1.02768397 C -1.26329374 4.82974672 0.13933280 0 0.62464267 0.03486282 0.00085522 0.00804516 0.52358562 1.01250744 0.02706542 C -2.87756896 5.28294849 2.07603478 0 0.80481154 0.01762358 0.01641364 -0.01280436 -1.43555164 0.88494873 1.82361090 C 0.70572776 -7.04803276 -1.04305482 0 0.79646182 0.01250164 -0.00526645 -0.01082974 -0.89174038 -1.35266387 0.77791417 C 3.54869175 -6.60024786 -2.32667708 0 0.65499365 -0.03357988 -0.00831953 0.03200677 0.74219674 -0.54869163 1.33633399 C -2.51516294 3.02507734 1.17595565 0 0.26123807 -0.04377921 -0.05420603 0.03351843 0.67956871 1.19967937 -0.60548037 C -2.21393323 4.37550592 1.14193654 0 -0.49181908 0.02596115 0.00321123 0.00309490 0.66851050 -2.09637451 -1.32937419 C 0.09321127 1.95364583 -2.70406079 0 -0.05101971 0.00859407 0.00857519 -0.01024521 -0.39152071 0.16198580 0.65429825 C 0.47923005 3.28948975 -2.84344792 0 -0.18607366 -0.00754975 0.00557999 -0.00848662 -0.17569372 0.42280486 0.40585521 C -2.98708057 9.92171860 3.71745968 0 -0.09033632 -0.01503894 -0.00266876 -0.00528772 -0.37526166 -0.71071458 -0.24208498 C -4.30271912 9.85761070 4.18417406 0 -0.21392296 -0.00498184 -0.00305951 0.00627417 -0.13728338 0.16170512 0.13671538 C 0.20283192 -2.96020532 1.22888517 0 -0.28763616 -0.01186617 0.00086478 0.00293422 0.60288525 0.15768984 -0.36803773 C 1.66407084 -1.31066072 0.17876481 0 -0.35614064 -0.01152535 -0.00957099 0.02889649 -0.11105123 -1.22267926 0.09895846 C -0.72697759 1.57659996 -1.63603687 0 -0.31562659 0.00398198 -0.01975898 -0.00159834 0.06365178 -0.35110894 -0.15876128 C 0.04692614 4.24324226 -1.91721261 0 -0.05082922 -0.01328881 0.01568980 -0.01492852 0.15098955 -0.55331826 -0.37046608 C -2.43854380 8.83099747 3.03369546 0 -0.29135507 0.01387919 0.00701233 -0.00128821 -0.07979822 0.35510448 0.25007996 C -4.50808620 7.62281752 3.29322338 0 -0.30346942 -0.00255097 0.00729397 -0.00113075 -0.43462995 -0.27330509 0.02415838 C 1.05244350 -3.99198890 0.78760695 0 -0.13906984 0.01092482 0.00368918 -0.00409882 0.06360482 1.35952616 -0.25128654 C 2.50296259 -2.34916973 -0.27634558 0 -0.13195336 0.01391021 0.01509810 -0.00845486 -1.13584948 -0.20539621 0.66807336 C -5.06850195 8.71034527 3.96771598 0 0.18712795 -0.00567808 0.01029684 -0.02872230 1.12418616 0.07593315 -0.38254225 C 0.50612700 -1.61785996 0.92704070 0 0.40927052 0.04119464 0.02827143 -0.04989979 1.12037361 -0.39537197 -0.61455590 C -1.17069101 2.52262759 -0.70662814 0 0.35963187 -0.01926369 0.04399139 -0.04608662 0.59155720 0.38552985 -0.75289834 C -0.78024644 3.86442161 -0.84503120 0 -0.24693809 0.01042087 -0.02415517 0.01667784 -0.21298356 -0.76603019 -0.06809293 C -3.18525553 7.66531658 2.82424831 0 0.36641398 -0.05177598 -0.02350728 0.01870826 -0.57540387 0.57309949 0.57943833 C 2.19753456 -3.69353652 0.02149884 0 0.03545836 -0.01367055 -0.00297537 0.00847901 -0.13267522 0.03277906 -0.18957299 N -2.57778287 6.63151503 2.10436702 0 -0.63142502 0.02587689 0.04140383 -0.04255679 0.77517182 -1.08670974 -1.10386872 N 3.10095739 -7.31777716 -3.36611342 0 -0.57147473 -0.06269455 -0.01846588 0.05041847 -0.88825786 -0.04707833 -0.91252267 N 1.20762205 -5.96446943 -1.64111352 0 -0.63393700 0.02132222 0.02827852 0.06883911 1.32165694 1.10103261 -1.09560025 C 1.59439731 -8.07436752 -0.36427197 0 -0.65996659 -0.00281047 0.00211392 0.00315495 0.05879664 0.36155730 -0.02384084 C 3.82819128 -8.43929482 -3.95989442 0 -0.17935400 0.06634577 0.03780983 -0.03817706 0.20768431 0.29055846 0.34673217 C 3.09566975 -4.81862545 -0.47731280 0 -0.29909599 0.00444762 -0.00976364 -0.03519911 0.28527737 0.01533632 0.12736320 C 2.60594296 -5.51431179 -1.76743925 0 -0.00914873 -0.00776813 0.05032264 -0.06378204 -0.61613709 0.35879955 0.20777223 H 0.04734425 0.24385950 1.20765138 0 0.45586255 0.01229043 -0.00119021 0.00219633 0.18351541 -0.09005553 -0.15608935 H -3.22447968 2.65928340 1.91905463 0 0.16183317 -0.00814333 0.03005646 -0.02827617 0.37341252 -0.28990182 -0.42111552 H 0.42592871 1.21147323 -3.42480779 0 0.14502572 -0.02075396 -0.02086204 0.00929669 -0.12016164 0.12002077 0.21864280 H 1.11493087 3.58989286 -3.67167044 0 0.15360801 0.00824405 -0.02192372 0.01670371 -0.14667727 -0.05082836 0.18872331 H -2.39509487 10.81724358 3.88290095 0 0.14236489 0.02449660 0.00463402 0.01630218 -0.13483723 -0.21100274 -0.04547922 H -4.74013042 10.69805145 4.71368170 0 0.16076241 0.02060801 0.01370262 -0.01268094 0.09137191 -0.15180947 -0.09399550 H -0.68215710 -3.18466306 1.80561483 0 0.17519622 -0.00589782 0.01397776 -0.02171716 0.00891109 0.03220287 0.01330028 H 1.90224385 -0.28364941 -0.05211137 0 0.15897265 0.02193697 -0.00875950 0.01053979 -0.00490931 0.11132252 0.00389559 H -1.03590012 0.54098302 -1.52398360 0 0.18785651 -0.02659031 0.00130138 -0.00759200 0.03628634 0.19870949 0.03570741 H 0.35058394 5.28198051 -2.03252769 0 0.16002297 0.03053297 -0.00342704 0.00898603 -0.21045393 -0.27889791 0.22597031 H -1.41826642 8.89098740 2.66885591 0 0.15633836 0.00423814 -0.00687857 0.02500106 -0.12688008 -0.07665150 0.03853181 H -5.13139105 6.75085354 3.13004351 0 0.20094284 -0.02268848 -0.00166580 -0.01635930 0.30636528 0.08957527 0.01702224 H 0.81754529 -5.01778507 1.03587949 0 0.15901920 -0.02779796 0.00524167 -0.00760999 -0.00769022 0.06091240 -0.01506950 H 3.38503790 -2.11398649 -0.85565376 0 0.13883698 0.00755950 -0.01411931 0.02314424 0.00298877 0.00561385 0.02443479 H -1.80270743 6.88659430 1.49325740 0 0.39807165 0.00523795 -0.01119496 0.01292517 -0.26033914 -0.06305990 0.13298039 H 2.18898463 -7.09261036 -3.73249340 0 0.35871527 0.00230180 -0.00698919 -0.01748001 0.15337285 -0.08958145 0.11417390 H 0.50049579 -5.34227848 -2.00104237 0 0.37673187 0.01159567 -0.00404003 -0.01228941 0.03501628 -0.11568221 0.11303770 H 0.96843141 -8.72689724 0.24292348 0 0.20375152 -0.01199118 0.01136626 -0.01544162 -0.01520090 0.18716846 -0.20035303 H 2.32328176 -7.59106827 0.28022692 0 0.18182330 0.01027839 0.01304668 0.01418185 0.22392754 -0.09560288 -0.10236280 H 2.10159707 -8.67520618 -1.11521912 0 0.19513163 -0.01266014 -0.01664546 0.00981465 0.17050342 0.03950121 0.04418637 H 4.79469585 -8.09538937 -4.33379173 0 0.12832937 0.01524987 -0.00607567 0.02567494 -0.10545985 -0.12999268 0.04803857 H 3.25534797 -8.86975193 -4.78208590 0 0.12410884 -0.01143550 -0.02277370 -0.01695207 -0.01277918 0.21126479 0.18708931 H 4.00395632 -9.20900249 -3.20463109 0 0.12338793 -0.01653933 0.02466135 0.00442030 0.02657926 0.08993649 -0.12203696 H 4.09014845 -4.40910339 -0.66226929 0 0.14890105 0.01114266 -0.00483889 0.02227646 -0.04553856 -0.20110163 -0.00596768 H 3.20147181 -5.55480003 0.31845304 0 0.14341222 -0.01566069 0.01905801 -0.00008783 0.07579847 -0.05129476 -0.10835359 H 2.60007668 -4.73692846 -2.53068137 0 0.12487327 0.02507572 -0.01525073 0.00042754 -0.19254158 0.02371809 -0.11037466 46 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:7]([N:12]([C@@:21]([C:9](=[O:3])[N:10]([C:15]([H:34])([H:35])[H:36])[H:24])([C:20]([C:17]([S:6][C:13]([H:28])([H:29])[H:30])([H:39])[H:40])([H:44])[H:45])[H:46])[H:27])[C:14]([H:31])([H:32])[H:33].[O:2]=[C:8]([O:4][H:22])[C:18]([N:11]([H:25])[H:26])([C:19]([C:16]([O:5][H:23])([H:37])[H:38])([H:42])[H:43])[H:41]" energy=-38414.17541773743 dipole="0.6171211004257202 1.0499086380004883 0.6039221882820129" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O 1.55852222 -0.12988220 -0.52901626 0 -0.65049964 0.01650848 -0.03204555 -0.01759854 -0.10778020 -0.06205979 -0.39243329 O -2.22255325 4.37466192 -0.18064816 0 -0.57927364 -0.05554105 -0.02364582 -0.02942685 0.67097026 1.03776467 0.57658607 O 1.36371303 -4.59855604 -1.19258821 0 -0.62738842 -0.03147709 -0.01918466 0.01361583 -0.30671152 0.18856712 0.20073126 O -1.43535936 6.37206984 0.53257203 0 -0.63473535 0.00473815 0.02909715 0.03783992 0.01952975 -0.78549552 0.02006664 O -1.23306131 0.70772219 2.14872026 0 -0.61769235 0.03543226 -0.05874024 -0.02192749 -0.06862969 -0.37004092 0.02548136 S -3.31260943 -2.91230321 -1.44209039 0 -0.15319927 0.01000127 -0.01982974 0.02189021 -0.05476227 0.01062149 0.06117003 C 1.70765579 -0.58857203 0.59546924 0 0.81787741 -0.00638434 -0.02810628 -0.01609700 0.08686090 0.85462415 -0.14821190 C -1.42258954 5.01518774 0.48017508 0 0.71790564 0.04640348 -0.01074703 -0.02553038 -0.50695258 -1.66653109 -0.39768559 C 1.35301781 -3.38286972 -1.02197742 0 0.66796094 -0.02313939 -0.03489945 0.01885924 0.50053293 -1.01254630 0.00203883 N 2.01164341 -2.54795766 -1.83476031 0 -0.57465971 -0.04226403 -0.06067289 0.04375922 -0.05735356 0.91828012 -0.24772823 N 0.36972511 5.14656687 2.27671027 0 -0.87768620 -0.04398813 -0.04610456 -0.03269314 0.09101589 0.06577797 -0.68815362 N 1.26093376 -1.78423178 0.98570114 0 -0.61618090 -0.04076457 -0.05556842 -0.04517445 0.11014759 -0.98920810 0.20361187 C -2.77740741 -2.39514828 -3.09526896 0 -0.43983549 -0.00935966 0.03597612 -0.01796670 0.30240479 -0.05560847 0.18349770 C 2.43833852 0.22217454 1.63964546 0 -0.69900888 0.01603711 0.00296320 0.01365576 -0.07007962 0.00645873 -0.00011837 C 2.78423667 -2.94381642 -3.01187944 0 -0.16857947 0.02070217 0.07552670 -0.04547977 -0.23679180 -0.24232031 0.33177984 C -0.96621054 1.79961371 1.26564658 0 0.09003713 -0.04852488 0.05861351 -0.02528951 0.15526442 0.19996737 0.62720931 C -1.72334182 -3.44421482 -0.74877870 0 -0.25954705 0.03899011 0.00402576 -0.00651350 0.45706531 0.15932840 -0.08586544 C -0.31899485 4.27252340 1.29361641 0 0.03819121 0.00275527 0.06740506 0.03798559 0.22472179 1.40306425 1.23179829 C -0.84267426 3.07054663 2.10472250 0 -0.36726370 0.01815151 -0.02099039 0.01181948 -0.42087296 0.02434246 -0.95109695 C -0.82981497 -2.30452514 -0.23821738 0 -0.26345026 -0.02291024 -0.00729259 -0.00099009 -0.29195690 -0.04311635 -0.45326549 C 0.56672442 -2.80677891 0.17575523 0 -0.01613855 0.06778180 0.03151059 0.00670883 -0.47638008 0.51496518 0.04369371 H -2.18406534 6.63333511 -0.02579084 0 0.47130725 0.00477879 -0.00595336 -0.00830714 0.16109829 0.01337791 0.07317518 H -0.63339978 0.73564178 2.91148734 0 0.40785721 -0.00104330 0.01029999 0.00544153 -0.32293269 0.18919206 -0.61996722 H 1.94125926 -1.55720949 -1.62332928 0 0.39255863 0.01869414 0.00339100 -0.00021841 -0.04923118 -0.15514614 -0.08418914 H 0.70603025 5.99633360 1.81872332 0 0.36626726 0.00914839 -0.00917007 0.00783569 -0.30481178 -0.30747676 0.43438479 H -0.26246983 5.39307213 3.03897476 0 0.36178407 -0.00194965 0.01291200 -0.00736337 0.24487415 0.05709717 -0.45890656 H 1.43433952 -2.02873302 1.94658208 0 0.36685261 -0.00467877 0.01738828 0.00237504 0.00424089 -0.04750267 -0.17420939 H -2.05298495 -1.58492661 -3.01224685 0 0.15965559 0.01845791 0.00886556 0.01534133 -0.08918185 -0.03725324 -0.11383354 H -2.32232165 -3.23907876 -3.61433625 0 0.16197819 -0.02369331 -0.00653041 0.00826223 -0.05783829 0.09096358 -0.00865262 H -3.64094782 -2.04663157 -3.66182780 0 0.18315414 0.00691368 -0.00867974 -0.02320540 0.05100567 -0.06373450 0.19237964 H 1.80184007 0.35407582 2.51095462 0 0.17079143 0.00452238 0.01542926 -0.01253204 0.11750449 0.00312046 0.16524060 H 2.68833780 1.19672465 1.22175324 0 0.21200283 0.01833161 -0.01101409 0.00447850 -0.06760827 -0.20884934 0.05380311 H 3.35275698 -0.29581514 1.92159843 0 0.19420035 -0.00960592 0.00279595 0.01973388 0.00020399 0.05333024 0.15340798 H 3.84758449 -2.95558572 -2.76878858 0 0.10508332 0.00013629 0.01373316 0.02663288 -0.02693581 -0.04307823 -0.11649928 H 2.60884452 -2.23630023 -3.82370162 0 0.11077656 0.02126715 -0.02007876 -0.00834149 0.00590157 -0.03717006 0.16511375 H 2.48729753 -3.94100952 -3.34442091 0 0.13772453 -0.02877460 -0.00404617 -0.01167230 0.01271807 0.20919964 0.19916327 H -1.77245247 1.89224052 0.53079194 0 0.12287350 0.00540026 -0.01861447 -0.02769770 0.10925091 -0.27287582 0.36608255 H -0.03640002 1.61843479 0.71958810 0 0.08343875 -0.01000462 -0.01253654 0.03038009 -0.03377109 0.06039342 -0.03127016 H -1.92458773 -4.11760807 0.08515094 0 0.15773776 -0.01198732 0.02146838 -0.00809535 -0.18279329 -0.06251021 -0.18587404 H -1.19560409 -4.01188183 -1.51539242 0 0.17193265 -0.01028339 -0.02113601 0.01315290 -0.09076396 -0.10547202 0.08381936 H 0.42580807 3.92399716 0.56988806 0 0.13596155 -0.01161662 -0.01264907 0.02419275 -0.17654398 0.10875652 0.03764746 H -1.81186175 3.31342363 2.55134606 0 0.14736860 0.00335029 0.00431734 -0.02415241 0.12687859 -0.07934916 -0.04349075 H -0.14198625 2.86419892 2.92017293 0 0.14576539 0.00016880 0.01311479 0.01887955 0.04364300 0.27457589 -0.21711120 H -0.72296911 -1.55194652 -1.01969361 0 0.14680168 0.01498952 -0.02053426 0.00086199 -0.00023919 0.06586928 0.15567619 H -1.32213855 -1.84179056 0.61875892 0 0.15852556 0.00841924 0.01978865 -0.01507698 0.21371207 0.08467886 -0.07204146 H 0.40019658 -3.65517163 0.84024787 0 0.14096007 -0.02265419 0.01499965 -0.00881815 0.29174405 0.04980583 -0.09985506 52 Properties=species:S:1:pos:R:3:formal_charges:I:1:mbis_multipoles:R:4:forces:R:3 smiles="[O:1]=[C:8]([c:19]1[c:17]([Cl:4])[c:13]([H:35])[c:12]([H:34])[c:14]([H:36])[c:18]1[Cl:5])[c:20]1[c:15]([H:37])[c:21]([H:39])[c:24]2[n:6][c:11]([H:33])[c:16]([H:38])[c:22]([H:40])[c:25]2[c:23]1[H:41].[O:2]=[C:9]([N:27]([C@@:31]([C:10](=[O:3])[N:26]([C:29]([H:47])([H:48])[H:49])[H:42])([C:30]([O:7][H:32])([H:50])[H:51])[H:52])[H:43])[C:28]([H:44])([H:45])[H:46]" energy=-60888.743602528404 dipole="-0.04093610867857933 0.656807005405426 0.8534992933273315" config_type="SPICE Amino Acid Ligand v1.0" pbc="F F F" O -1.92400134 3.07946086 -0.87441748 0 -0.47050232 0.01977387 -0.02257451 0.00830917 -0.38661161 -0.66379434 0.80925268 O 4.02467108 0.61273599 -0.92963654 0 -0.66554010 -0.00187843 -0.03335780 0.02012963 0.36643445 -0.09647331 -0.53447264 O 2.20828843 -3.30301428 0.56228715 0 -0.62399685 -0.04183307 0.00280129 0.00104232 -0.15245365 0.42415193 -0.29397640 Cl -5.06178045 3.12863398 0.69262671 0 -0.12025504 0.01096216 -0.06000211 -0.06544394 0.49237144 -0.08917276 0.25711799 Cl 0.24105731 2.17097759 1.75209618 0 -0.21312077 0.02618915 -0.02540451 0.02542184 -0.45347413 0.09737540 -0.04017841 N -2.58748412 -3.23283744 -1.42109859 0 -0.48672816 0.04763167 -0.03865230 0.00899754 0.03032888 -1.55568206 -1.46223068 O 1.84488297 -0.45135319 -2.09967875 0 -0.67400646 -0.03952089 0.02182097 -0.05280967 -0.13969235 -0.13780601 -0.15554643 C -2.23102903 2.24013734 -0.03261241 0 0.58445537 0.02415247 -0.01333871 0.00337048 0.89418131 0.71660107 -2.57168126 C 3.59032083 0.90534174 0.17668112 0 0.80626357 -0.01694220 -0.02751794 -0.00139648 0.29661202 0.64290154 -0.01655116 C 2.68537021 -2.25113702 0.14433716 0 0.70008969 -0.03987431 -0.01028899 0.01375772 0.05606475 -0.92679787 0.78693277 C -2.48087573 -3.61490202 -2.70286536 0 0.20988338 0.01928852 0.04032564 -0.00005536 -0.12848516 0.76380587 1.59852064 C -2.82080817 3.46190882 4.02212191 0 -0.11809794 -0.00072168 -0.01230438 0.00273155 0.07664950 -0.19725712 -0.72902507 C -3.88668752 3.48316503 3.11846995 0 -0.16817702 0.00218538 0.00008918 0.00741993 0.00847667 0.03278719 -0.03889211 C -1.55652821 3.05544472 3.58794475 0 -0.18009420 0.00584115 -0.00163681 -0.00501986 0.05656470 0.03090500 -0.05860911 C -2.52446866 -0.18982711 0.56714839 0 -0.09694102 0.00878356 -0.01677888 -0.00260252 -0.12631080 -1.52544844 -0.08911353 C -2.29809594 -2.69951725 -3.74224496 0 -0.27147767 0.00580470 0.00201031 0.00456673 0.16151595 1.33209431 -0.44613406 C -3.69864082 3.09521270 1.78766870 0 0.13956083 0.00667810 -0.02497770 -0.01837818 0.54702699 0.02895954 0.69974983 C -1.35456526 2.66863561 2.25888395 0 0.16367638 -0.00034598 -0.01808231 0.03473749 -0.96148729 0.34750518 0.55622721 C -2.42860198 2.68020916 1.35257161 0 -0.15355740 0.01745530 -0.00489023 0.00333405 -0.26067907 -0.04818649 1.14972222 C -2.33701801 0.80940461 -0.40833777 0 -0.16713230 -0.02022479 -0.00040076 -0.00817480 -0.11644837 -0.71509963 -1.09062052 C -2.60376644 -1.53665650 0.20111136 0 -0.27228397 -0.00117864 -0.00280177 -0.00509627 -0.00720716 1.48319447 1.40789175 C -2.21914315 -1.33741033 -3.45791054 0 -0.05904689 -0.00024183 0.00948908 0.00301416 -0.02579999 -1.59606564 -0.86469781 C -2.24134374 0.41401342 -1.75824833 0 -0.08886750 -0.01073670 0.00823472 -0.00526906 -0.03264290 1.01884675 1.26593244 C -2.50799346 -1.92464137 -1.13274014 0 0.37785071 -0.03934645 -0.00956639 -0.00737509 0.03588746 -0.06233830 -0.44326404 C -2.32533836 -0.93789029 -2.12430048 0 -0.05480878 0.00291776 -0.00461140 -0.00347287 0.04293627 0.70695716 0.09550291 N 3.91037440 -2.18854594 -0.39035618 0 -0.57571220 -0.07812423 -0.01334618 0.03354910 0.71202332 0.78094655 -0.25859803 N 2.60597062 0.23989648 0.77976245 0 -0.58518618 -0.05920639 -0.04271183 -0.04446590 -0.39587936 -0.51131153 0.63741130 C 4.14837980 2.09446526 0.92053860 0 -0.67956811 0.01327472 -0.00653295 0.01152099 0.01397061 -0.04010031 -0.02116090 C 4.78188848 -3.34039092 -0.61049426 0 -0.17492148 0.06768798 0.01214662 -0.05747855 -0.55007148 0.00194558 0.13819623 C 1.04564953 -0.63345420 -0.94854480 0 0.05920313 0.00494498 -0.06794537 0.05905954 0.49839169 0.13868310 -0.25238037 C 1.87103248 -0.95521373 0.30592257 0 -0.13439934 0.07270630 0.00528153 0.04311564 -0.29075870 0.32102498 -0.30484059 H 2.61809540 0.09083956 -1.86327028 0 0.48066846 0.00535733 0.00184346 0.01005430 -0.26708296 -0.29543579 -0.12857448 H -2.54065609 -4.67283249 -2.93970323 0 0.10646491 -0.03493607 -0.00553091 -0.00161454 -0.01985327 0.08833883 0.30572468 H -2.97363091 3.76499939 5.05458021 0 0.15597546 0.00859614 0.02850914 -0.00436149 0.04440167 -0.08831948 -0.27248126 H -4.87197304 3.80369592 3.44382024 0 0.16974460 0.00855002 0.00741356 -0.02678201 0.20279154 -0.07999791 -0.10452802 H -0.72125548 3.04280329 4.28166866 0 0.16838087 -0.00036295 0.01754940 0.02261196 -0.14881375 -0.01312614 -0.18221727 H -2.60732055 0.05942557 1.62171340 0 0.15150313 0.00541933 0.03002805 -0.00248490 0.02615428 0.08331925 -0.24330023 H -2.21577597 -3.05881381 -4.76160049 0 0.16154151 -0.00837862 -0.02553889 0.00268000 -0.00163829 0.08190155 0.12353464 H -2.74397421 -2.30845237 0.95015317 0 0.17821032 -0.02064348 0.01684484 -0.00329365 0.03913137 0.13144772 -0.13791411 H -2.07083011 -0.61277020 -4.25470924 0 0.14769672 0.01873831 -0.02323329 0.00527739 -0.03001420 -0.10999268 0.23947082 H -2.09227204 1.16594529 -2.53050733 0 0.15753490 0.02209472 -0.02061234 0.00484630 -0.03149727 -0.11685347 0.27136165 H 4.21559620 -1.28531134 -0.73381531 0 0.38576490 0.01660366 -0.00690644 0.00652227 -0.10224792 -0.28994963 -0.07290119 H 2.32632565 0.59713054 1.67894781 0 0.38578352 0.00805160 0.01548230 -0.00799136 0.06319840 -0.21036698 -0.08762994 H 3.34675002 2.80200410 1.12583363 0 0.20024097 0.01532448 0.00154600 -0.01803534 0.05762531 0.03167800 0.13147886 H 4.59710836 1.76103139 1.85406721 0 0.18578336 -0.00770202 0.01771122 0.01196945 -0.03193821 0.12498600 0.07950557 H 4.90559244 2.57681298 0.30346188 0 0.21058114 0.00762673 -0.01499913 0.01476502 -0.15748625 -0.13554156 0.09899455 H 4.44446707 -3.88931203 -1.49158502 0 0.11605141 -0.00978495 -0.02352824 -0.01643579 0.12054802 -0.08243328 0.09630781 H 4.74617720 -4.00657272 0.25400811 0 0.12923378 -0.01498461 0.02584575 -0.00701438 -0.03411432 0.10913305 -0.15877062 H 5.80831242 -3.00672197 -0.76570541 0 0.11542434 0.01195610 -0.00394833 0.02746131 -0.21675128 0.08354342 0.03251714 H 0.35442188 -1.45584500 -1.13363278 0 0.12364756 -0.02638945 -0.01023555 -0.01741488 0.12042155 0.02602398 -0.02871845 H 0.46724162 0.27318159 -0.76946676 0 0.09953193 0.03069376 0.00155024 -0.01401844 -0.12700348 -0.04353467 0.26384860 H 1.13788402 -1.18408978 1.07905567 0 0.16375719 -0.00755445 0.01756144 -0.02081202 0.23541024 0.00719371 0.05002722