smiles
stringlengths
10
451
coords
listlengths
6
189
energy
listlengths
1
1
forces
listlengths
6
189
[C:1]1([O:18][H:8])=[N:16][O:19][N:17]=[C:2]1[F:20].[C:3](/[C:4](=[C:5](/[C:6](=[C:7]([H:14])[H:15])[F:21])[H:13])[H:12])([H:9])([H:10])[H:11]
[ -2.0309579372406006, 0.3205440044403076, -0.6550400257110596, -1.9016000032424927, -0.19493700563907623, 0.666051983833313, 4.403334140777588, -1.6633039712905884, -0.369159996509552, 3.4504809379577637, -0.5136240124702454, -0.48453500866889954, 2.471668004989624, -0.2517319917678833, 0...
[ -458759.71875 ]
[ -3.1010215282440186, -4.385368824005127, -2.8883588314056396, -4.22765588760376, -2.044832229614258, 9.837267875671387, 0.7347086071968079, -0.7162287831306458, 2.28701114654541, -2.111762285232544, 0.7802832722663879, 1.413671851158142, 2.5129005908966064, -0.06226271763443947, -2.30581...
[C:1]([F:11])([F:12])([Cl:14])[Cl:15].[C:2]([C:3]([H:7])([H:8])[O:10][H:9])([H:5])([H:6])[S:13][H:4]
[ 1.5507559776306152, -0.12520700693130493, 0.028974000364542007, -2.8075449466705322, -0.9099730253219604, 0.493120014667511, -3.467698097229004, -0.38353899121284485, -0.7761139869689941, -1.4677250385284424, 1.0186680555343628, 0.4087499976158142, -3.433619976043701, -0.6890779733657837, ...
[ -1073909.125 ]
[ 8.813203811645508, -0.900200605392456, -6.020102500915527, -4.973772048950195, 4.503352165222168, 7.357841491699219, 2.2708616256713867, -8.348634719848633, -0.4958937466144562, -0.05748030170798302, -2.2236006259918213, 0.4342678189277649, -1.1413894891738892, -1.9494731426239014, -3.20...
[C:1]([F:11])([F:12])([Cl:14])[Cl:15].[C:2]([C:3]([H:7])([H:8])[O:10][H:9])([H:5])([H:6])[S:13][H:4]
[ 1.772953987121582, -0.08584800362586975, 0.40095099806785583, -3.046349048614502, 0.8199689984321594, 0.04873599857091904, -1.7783000469207764, 0.7506380081176758, -0.7900969982147217, -2.794297933578491, -1.563446044921875, 0.12815600633621216, -2.806041955947876, 1.2194050550460815, 1....
[ -1073891.5 ]
[ 86.93173217773438, -24.030982971191406, -20.186769485473633, 6.471120357513428, -10.913114547729492, 15.775146484375, 14.919981002807617, 21.178504943847656, -4.069920539855957, -3.2787513732910156, 5.299773216247559, 1.7604176998138428, -0.87065589427948, -12.414983749389648, -20.065959...
[C:1]([F:11])([F:12])([Cl:14])[Cl:15].[C:2]([C:3]([H:7])([H:8])[O:10][H:9])([H:5])([H:6])[S:13][H:4]
[ -1.501518964767456, -0.17025500535964966, 0.13264699280261993, 2.187941074371338, -0.1886879950761795, -0.8693280220031738, 2.067578077316284, 1.2903900146484375, -0.5175989866256714, 2.992058038711548, -0.4827849864959717, 1.3189419507980347, 1.2084640264511108, -0.6754239797592163, -0....
[ -1073933.125 ]
[ -20.450572967529297, -1.6142001152038574, -0.05808151513338089, -1.5388339757919312, -3.188300371170044, -2.071089744567871, 6.025118827819824, -2.5303311347961426, -7.3210015296936035, 0.5888668894767761, -1.5382505655288696, -1.2020821571350098, 34.82264709472656, 3.2743091583251953, -...
[C:1]([C@@:2]([C:3]([H:12])([H:13])[Cl:25])([H:11])[F:21])([H:9])([H:10])[S@:23]([C@:7]1([H:19])[C@:5]([C:4]([H:14])([H:15])[H:16])([F:22])[C:6]1([H:17])[H:18])([H:8])[S:24][H:20]
[ 0.9372479915618896, 0.9110540151596069, -0.6735069751739502, 2.2490971088409424, 1.008484959602356, 0.10944399982690811, 2.5899720191955566, -0.4289180040359497, 0.6951919794082642, -1.7029939889907837, -1.8861600160598755, 1.2013109922409058, -2.053929090499878, -1.0778939723968506, 0.0...
[ -1085827.875 ]
[ 46.73018264770508, 24.182788848876953, 5.289562225341797, -20.213666915893555, -29.277767181396484, 21.426515579223633, -57.52643585205078, 49.00611877441406, 45.03606033325195, -36.22385787963867, -65.3746566772461, 68.46630096435547, -73.19453430175781, -98.16972351074219, 24.134468078...
[C@:5]1([H:17])([O:24][H:16])[C:6]([H:18])([H:19])[N:23]([S:26][H:20])[C:7]1=[S:27].[C@@:1]1([H:10])([N:21]([H:8])[H:9])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[N:22]([H:15])[C:4]1=[S:25]
[ 2.0820810794830322, 0.005350000225007534, 0.4405229985713959, 1.2821520566940308, -0.963674008846283, -0.43956801295280457, 2.258574962615967, -2.117371082305908, -0.6912750005722046, 3.532576084136963, -0.253030002117157, 0.005942999850958586, -2.4294769763946533, -0.9027010202407837, 1...
[ -1072141.75 ]
[ 0.31442520022392273, -5.116642475128174, 0.2202247530221939, 0.3102356791496277, 1.3968082666397095, -1.8288099765777588, -1.6262859106063843, -1.033539056777954, -1.472921371459961, 2.2150139808654785, 1.5679981708526611, 0.5916855931282043, 3.060664653778076, 1.4449833631515503, -0.338...
[C:1]1(=[N:21]\[O:24][H:8])\[C:2]([H:9])([H:10])[C:3](=[S:25])[N:22]([H:11])[N@@+:23]1([H:12])[S-:26]([C:4]([H:13])([H:14])[H:15])[C@:5]1([H:16])[C:6]([H:17])([H:18])[C@@:7]1([H:19])[S:27][H:20]
[ -1.5079790353775024, 1.2238409519195557, 0.38748499751091003, -2.2417349815368652, 0.6752349734306335, -0.7524399757385254, -2.8048110008239746, -0.6168379783630371, -0.3227739930152893, 1.0061589479446411, -2.123553991317749, 1.1268579959869385, 2.2776849269866943, 0.1917400062084198, 0...
[ -1071961.25 ]
[ -30.974374771118164, -78.07747650146484, -17.31973648071289, 27.649749755859375, 54.99137878417969, -77.03792572021484, 34.0539436340332, 14.966010093688965, 3.771049737930298, -8.973796844482422, -17.56760025024414, 20.967723846435547, 5.497270584106445, -61.689552307128906, 29.96746253...
[C:1]([C:2]1=[C:3]([O-:24])[C:4]([H:12])=[N:21][N:22]1[S:25][H:13])([H:8])([H:9])[H:10].[C:5]([C:6]([H:17])([H:18])[S:27][N:23]=[C:7]([H:19])[H:20])([H:15])([H:16])[S:26][H:14].[H+:11]
[ -4.431486129760742, -1.5556809902191162, 1.233307957649231, -4.10485315322876, -0.5360090136528015, 0.1851850003004074, -4.806097984313965, 0.5446490049362183, -0.2916190028190613, -3.882544994354248, 1.1712770462036133, -1.0900369882583618, 2.099168062210083, 0.7412660121917725, 0.70685...
[ -1072009.875 ]
[ -0.2986087203025818, -11.344846725463867, 4.445271968841553, -77.71134948730469, -29.339000701904297, 50.59950637817383, 28.68627166748047, -22.89444923400879, -8.75482177734375, -22.681180953979492, 56.889686584472656, -60.37836837768555, 22.505577087402344, 25.54037094116211, 36.934284...
[C:1](=[C:2]([H:10])[N:21]1[C@@:3]2([H:11])[S:25][S:27]2([C:6]([C:5]([H:15])([H:16])[N:22]([H:13])[H:14])([H:17])[H:18])([N:23]([C:7]([H:20])=[O:24])[H:19])=[S:26]=[C:4]1[H:12])([H:8])[H:9]
[ -3.536860942840576, -1.466920018196106, -0.26025399565696716, -2.8088419437408447, -0.48026299476623535, 0.2493000030517578, -0.7697349786758423, -0.9382449984550476, -0.9457929730415344, -1.318160057067871, 1.3440840244293213, -0.11955700069665909, 3.2275819778442383, -0.367482990026474, ...
[ -1071861.75 ]
[ 2.7988531589508057, -1.612940788269043, 1.7508066892623901, -8.476807594299316, 4.3699188232421875, -4.88840389251709, -163.27047729492188, -71.36097717285156, -41.247108459472656, -118.51538848876953, -45.70051956176758, 17.924448013305664, -2.8077194690704346, 1.2856873273849487, 0.202...
[C:1]([H:9])(=[N:21][O:24][H:8])[N:22]([C:2](=[C:3]([H:12])[H:13])[H:11])[S:25][H:10].[C:4]([C@:5]1([H:17])[C@:6]([C:7]([N:23]([H:19])[H:20])=[S:27])([H:18])[S:26]1)([H:14])([H:15])[H:16]
[ 1.5920820236206055, -0.366782009601593, -0.9735450148582458, 2.3605120182037354, 1.7706019878387451, -0.17670300602912903, 3.1370649337768555, 2.628082036972046, 0.47758498787879944, 0.049559999257326126, -0.06844999641180038, 1.9462330341339111, -0.9250479936599731, -0.47762998938560486, ...
[ -1072096.875 ]
[ 6.245375633239746, -0.5588027238845825, -2.689570188522339, -1.3086519241333008, 3.201214075088501, -0.2786952257156372, -0.04253184422850609, -2.155182361602783, -0.30641141533851624, -1.3060964345932007, -0.18933767080307007, 0.5178373456001282, 0.7452458143234253, 1.3924680948257446, ...
[C@:1]1([S:25][H:8])([S-:27]([C:4]([H:14])([H:15])[S:26][C:3]([H:11])([H:12])[H:13])[C:5]([C:6]([H:16])([H:17])[H:18])=[C:7]([H:19])[H:20])[N:21]=[C:2]([H:9])[N+:22]([O:24][H:10])=[N:23]1
[ -0.8778460025787354, -0.4773769974708557, 0.8684859871864319, -1.2802759408950806, -1.7889269590377808, -0.7113569974899292, 2.6737821102142334, -1.4431910514831543, 0.9754649996757507, 1.7847429513931274, 0.16829900443553925, -1.0867509841918945, 0.13929599523544312, 2.3025050163269043, ...
[ -1071959.75 ]
[ -61.4937858581543, -18.236209869384766, 59.88724136352539, -6.149684429168701, -3.712256669998169, 7.163177490234375, 1.1959882974624634, -0.5027905106544495, -2.7414095401763916, 9.91694450378418, -10.939038276672363, -4.971367359161377, 15.767853736877441, 12.591602325439453, -0.447758...
[C:1]1([C:4]([H:14])([Cl:25])[Cl:26])([S:23][H:9])[C:2]([H:10])([H:11])[C:3]1([H:12])[H:13].[C:5]([C@@:6]1([H:18])[C:7]([H:19])([H:20])[C@@:8]1([H:21])[S:24][H:22])([H:15])([H:16])[H:17]
[ 1.9451149702072144, 0.6187030076980591, 0.027807999402284622, 3.442051887512207, 0.544284999370575, -0.13480299711227417, 2.838834047317505, 0.6239870190620422, 1.2342449426651, 1.065737009048462, -0.5851389765739441, -0.2658790051937103, -3.2198150157928467, 1.6206669807434082, 0.556890...
[ -1273607.25 ]
[ 1.1222752332687378, -5.160025596618652, 1.2761046886444092, 3.768075704574585, 0.42770904302597046, -3.568192481994629, 0.12095967680215836, 2.4053382873535156, 3.395641326904297, 102.06631469726562, -5.901288032531738, 55.1075325012207, 0.9536823630332947, -0.8611669540405273, -0.824350...
[C:1]([C:2]([C:3](=[C:4]([H:13])[H:14])[H:12])([Cl:25])[Cl:26])([H:9])([H:10])[H:11].[C:5]([C:6]([H:18])([H:19])[S:23][C:7]([C:8]([H:22])=[S:24])([H:20])[H:21])([H:15])([H:16])[H:17]
[ 3.7944719791412354, 0.8093119859695435, 0.21436600387096405, 2.650520086288452, -0.23832499980926514, 0.08682599663734436, 2.4532980918884277, -1.0465550422668457, 1.3357950448989868, 1.2755589485168457, -1.460690975189209, 1.9892990589141846, -4.551531791687012, -2.226555109024048, 0.13...
[ -1273678.5 ]
[ -25.40312957763672, 89.1826171875, 37.502288818359375, 22.877016067504883, 4.996048927307129, -21.082748413085938, -97.2239761352539, -33.22654342651367, 25.802867889404297, 9.74571418762207, 48.183963775634766, -26.300161361694336, 12.655137062072754, -12.177513122558594, -68.7127075195...
[C:1]([C@@:2]([C:3]([H:9])([H:10])[N:18]([H:11])[H:12])([H:8])[F:23])([H:5])([H:6])[H:7].[C:4](\[N:19]([H:14])[S:24][H:13])(=[N:20]/[H:15])[N:21]([H:16])[O:22][H:17]
[ -4.852447986602783, -0.27730700373649597, 0.18944500386714935, -3.3548049926757812, -0.07043199986219406, 0.2648859918117523, -2.8776400089263916, 1.2331960201263428, -0.36154401302337646, 1.7241970300674438, 0.2359739989042282, 0.3221440017223358, -5.191062927246094, -0.2241940051317215, ...
[ -597665 ]
[ -0.44814905524253845, 0.4941434860229492, -1.79726243019104, -3.9296388626098633, 5.192038059234619, 3.966681718826294, -9.353140830993652, 1.9084959030151367, -2.5049901008605957, 2.3564765453338623, 0.38061296939849854, 2.250494956970215, 1.4262486696243286, -0.024666262790560722, 3.52...
[C:1]([C:2]([H:7])([H:8])[O:12][N:11]([C:3]([H:10])=[S:15])[H:9])([H:5])([H:6])[F:14].[H:4][F:13]
[ 2.279520034790039, -0.5555729866027832, -0.9048089981079102, 2.428039073944092, -0.5595790147781372, 0.5997750163078308, -0.7004870176315308, 0.4864090085029602, 0.4613350033760071, -5.182783126831055, -0.8425419926643372, -0.810172975063324, 3.175323009490967, -0.9939510226249695, -1.35...
[ -531086.9375 ]
[ 5.643195629119873, 3.2730391025543213, 4.479323863983154, 2.58208966255188, -0.4772704243659973, -1.3082784414291382, 0.03742451220750809, 0.3799809217453003, -1.3215405941009521, 1.8259260654449463, -0.4759328365325928, 6.3760271072387695, -2.383174180984497, 0.33350861072540283, 0.6909...
[C:1]([H:4])([H:5])([F:13])[F:14].[C:2]([H:6])([H:7])([H:8])[N:11]([C:3]([H:10])=[O:12])[S:15][H:9]
[ -3.9622108936309814, 0.232231006026268, 0.4833349883556366, 1.3300349712371826, 1.5980249643325806, -0.42290499806404114, 3.1700849533081055, 0.4826439917087555, 0.7954239845275879, -4.329647064208984, 1.0850950479507446, 1.0652949810028076, -2.905734062194824, 0.020085999742150307, 0.67...
[ -531119.4375 ]
[ 5.41383171081543, 5.609644889831543, 7.858582019805908, -0.7993240356445312, 2.5866053104400635, -0.23263199627399445, 0.7372688055038452, -2.0331578254699707, -0.29778456687927246, -0.12889519333839417, -3.358450412750244, -2.7763330936431885, -3.237830877304077, -0.8443816304206848, -1...
[C:1]([H:6])([N:11]([H:4])[H:5])=[S:15].[C:2]([C:3]([H:10])([F:13])[F:14])([H:8])([H:9])[O:12][H:7]
[ 2.4392449855804443, -0.22929400205612183, 0.40606799721717834, -1.4368220567703247, 0.7360010147094727, 0.41556501388549805, -1.7693779468536377, -0.7069810032844543, 0.3490999937057495, 3.873166084289551, 0.3290350139141083, -0.7612720131874084, 4.131097793579102, -1.3533910512924194, -...
[ -531091.25 ]
[ 17.887605667114258, 5.134871959686279, -46.91716384887695, 16.309072494506836, -10.680187225341797, -59.565589904785156, -15.096997261047363, -28.23741912841797, 24.422822952270508, -5.499596118927002, -63.721534729003906, 8.11866283416748, -7.409597873687744, 20.97161293029785, -3.87876...
[C:1]([H:6])([N:11]([H:5])[O:12][H:4])=[S:15].[C:2]([C:3]([H:9])([H:10])[F:14])([H:7])([H:8])[F:13]
[ -3.070962905883789, -0.32158100605010986, -0.04539300128817558, 2.1149680614471436, -0.6220170259475708, 0.16831499338150024, 3.1085550785064697, 0.43619000911712646, 0.14861999452114105, -1.2007910013198853, 0.9149420261383057, -0.2565540075302124, -3.8243329524993896, 1.6914379596710205,...
[ -531070.625 ]
[ 64.18787384033203, 9.415915489196777, -0.7922280430793762, -35.64027404785156, -26.44672203063965, -28.04971694946289, 14.795977592468262, 87.83589935302734, -35.39784240722656, -4.178229808807373, 22.190227508544922, -0.49772465229034424, 55.14940643310547, -58.4174919128418, 20.0655975...
[C:1]([C:2]([H:7])([F:13])[F:14])([H:4])([H:5])[H:6].[C:3]([H:10])([N:11]([H:9])[O:12][H:8])=[S:15]
[ -0.8430449962615967, -1.0717350244522095, 0.5867570042610168, -1.9623839855194092, -0.08688800036907196, 0.3902209997177124, 1.2264959812164307, -0.08094500005245209, -0.8248670101165771, -0.511339008808136, -1.4341460466384888, -0.3888170123100281, -1.1873350143432617, -1.9193429946899414...
[ -531085.375 ]
[ -9.849355697631836, -3.3816142082214355, 7.076787948608398, -2.277009963989258, -19.14991569519043, 18.996309280395508, 11.747884750366211, 23.556365966796875, -4.4770827293396, -5.117559909820557, -3.429342269897461, 7.6070966720581055, -1.390353798866272, 3.626091241836548, -2.12000966...
[C:1]([H:4])([H:5])([H:6])[O:12][C:2]([C:3]([H:7])([H:8])[N:11]([H:9])[H:10])=[S:15].[F:13][F:14]
[ -2.0352799892425537, -1.9952629804611206, -0.4057149887084961, -0.9599000215530396, 0.1385439932346344, -0.2099670022726059, -0.3060539960861206, 1.2787230014801025, -1.1147040128707886, -3.1925768852233887, -1.520421028137207, -0.3908050060272217, -1.610092043876648, -2.1989779472351074, ...
[ -530936.625 ]
[ -44.4995002746582, 20.88034439086914, 0.6487804651260376, -18.078556060791016, 12.2364501953125, -35.817596435546875, 24.380043029785156, 16.598438262939453, -32.99931335449219, 68.309814453125, -45.41270065307617, 8.705446243286133, -21.933752059936523, 5.405203342437744, -40.9266395568...
[C:1]([H:4])([H:5])([F:13])[F:14].[C:2]([H:6])([H:7])([H:8])[O:12]/[C:3]([H:9])=[N:11]/[S:15][H:10]
[ 0.5893710255622864, 1.4534950256347656, 0.3590970039367676, -2.133749008178711, 0.205145001411438, 0.8425859808921814, -0.9142850041389465, -0.9846709966659546, -0.6596729755401611, 0.7399320006370544, 0.43281498551368713, 0.4550839960575104, -0.0032389999832957983, 1.9762920141220093, 1...
[ -531062.5 ]
[ 9.244351387023926, 47.75448226928711, -57.248165130615234, 29.94246482849121, 26.736825942993164, 52.361454010009766, -9.714134216308594, 38.88374710083008, 54.1778450012207, 9.220695495605469, -13.725757598876953, 25.402551651000977, 30.592517852783203, 10.603827476501465, 6.25984954833...
[C-:1]([C:2](/[C:3](=[N:11]/[S:15][H:10])[O-:12])([H:7])[H:8])([H:5])[H:6].[F:13][F:14].[H+:4].[H+:9]
[ -3.2501471042633057, -1.5039550065994263, -0.16163800656795502, -2.621748924255371, -0.5740370154380798, 0.8198230266571045, -1.506119966506958, 0.08542100340127945, 0.03454900160431862, -2.3384850025177, -1.9529520273208618, -1.0682480335235596, -3.5568130016326904, -2.4873650074005127, ...
[ -530917.625 ]
[ 16.44010353088379, -84.22137451171875, -44.26671600341797, 29.356325149536133, -42.72940444946289, 4.506831645965576, 26.208728790283203, -21.520376205444336, -78.78907012939453, -67.99681854248047, 30.817380905151367, 76.05154418945312, -7.578917980194092, 59.846431732177734, -65.247924...
[C:1](=[C:2]([H:11])[N:19]([C:3]([C:4]#[N:20])=[S:21])[H:12])([H:9])[H:10].[C:5]([C:6](=[C:7]([H:16])[H:17])[C:8]([H:18])=[S:23])([H:14])([H:15])[S:22][H:13]
[ -2.105276107788086, -2.346407890319824, -0.7933610081672668, -1.1836459636688232, -1.47673499584198, -1.2043859958648682, -1.988808035850525, 0.7530390024185181, -0.3917669951915741, -1.5206650495529175, 2.131392002105713, -0.45746898651123047, 2.6746881008148193, 0.8833109736442566, -0....
[ -1013280.75 ]
[ -8.931708335876465, 5.519260406494141, -22.367034912109375, -32.08211898803711, -4.19904899597168, -33.23944854736328, -3.4315431118011475, -0.3292740285396576, -3.63789963722229, 7.241186618804932, 20.554168701171875, -0.223622128367424, -1.2487881183624268, 3.97835373878479, 1.83497262...
[C:1]([C:2]1([C:3]([H:12])([H:13])[H:14])[C@@:4]([H:15])([S:25][H:16])[C@:5]1([H:17])[Cl:28])([H:9])([H:10])[H:11].[C:6]([H:18])([H:19])([H:20])[S:26][N:23]([C:7]([H:21])=[O:24])[C:8]([H:22])=[S:27]
[ -4.130235195159912, 0.35671600699424744, 1.4961559772491455, -3.503627061843872, -0.2554210126399994, 0.26023200154304504, -4.217202186584473, -1.493507981300354, -0.24240699410438538, -1.9912049770355225, -0.1458590030670166, 0.14593200385570526, -2.8803279399871826, 0.6362789869308472, ...
[ -1316245 ]
[ 0.43012574315071106, 1.3054561614990234, 0.1387718915939331, -4.018908977508545, 5.816884994506836, -4.558445453643799, 2.004835605621338, -2.4447383880615234, 3.1814239025115967, -40.36906433105469, 29.047700881958008, -14.978907585144043, -8.877212524414062, 3.8569648265838623, 1.50716...
[C:1]([C@@:2]([C:3]([H:14])=[O:22])([H:13])[Cl:24])([H:10])([H:11])[H:12].[C@@:4]12([F:23])[C:5]([H:15])([H:16])[C:6]([H:17])=[C:7]([H:18])[C@:8]1([H:19])[C:9]2([H:20])[H:21]
[ -1.6657650470733643, 0.14682400226593018, 1.6652740240097046, -2.0004429817199707, -0.17431099712848663, 0.21133500337600708, -1.9071619510650635, 1.0816140174865723, -0.6392989754676819, 2.1875150203704834, -0.6821159720420837, -0.3486109972000122, 1.170652985572815, 0.44444701075553894, ...
[ -618323.0625 ]
[ -1.278820276260376, 0.5203512907028198, 2.8010385036468506, -2.138458728790283, -1.8212716579437256, -0.719576358795166, -6.827424049377441, 6.223453044891357, -3.705400228500366, 3.8301212787628174, 6.989748477935791, -0.9810771942138672, 5.849133491516113, -5.754181385040283, -1.195753...
[C:1]([C:2]([C:3]([H:13])([H:14])[F:23])([H:11])[H:12])([H:9])([H:10])[F:22].[C:4](/[C:5](=[C:6](\[C:7](=[C:8]([H:20])[H:21])[H:19])[H:18])[H:17])([H:15])([H:16])[F:24]
[ 2.6791090965270996, -0.015928000211715698, 0.7180929780006409, 2.60404109954834, -1.072504997253418, -0.3080660104751587, 1.299517035484314, -1.866237998008728, -0.29401499032974243, -2.4810938835144043, -0.8163260221481323, 0.2218399941921234, -2.8009800910949707, 0.6061800122261047, 0....
[ -384116.8125 ]
[ 38.255916595458984, 4.073314189910889, 41.434791564941406, -6.939292907714844, -23.985445022583008, -6.8426713943481445, 31.147069931030273, -4.299743175506592, 49.76136779785156, -50.23442459106445, 6.56468391418457, 21.74555015563965, 6.112074851989746, 0.01533978059887886, -4.61786556...
[C:1]([C:2]1([F:23])[C:3]([H:11])([H:12])[C:4]1([H:13])[H:14])([H:9])([H:10])[F:22].[C:5]([C:6]1([H:17])[C:7]([H:18])([H:19])[C:8]1([H:20])[H:21])([H:15])([H:16])[F:24]
[ -3.562406063079834, 0.40783199667930603, 0.2430409938097, -2.411360025405884, -0.4048460125923157, -0.2232619971036911, -1.1973299980163574, 0.30945101380348206, -0.5458369851112366, -1.2233270406723022, -0.6882420182228088, 0.6026610136032104, 3.584172010421753, 0.8042929768562317, -0.2...
[ -384084.34375 ]
[ 3.5968668460845947, 21.704647064208984, 2.2204060554504395, -7.629763603210449, -16.623703002929688, -24.7541446685791, 62.095672607421875, 26.605865478515625, -42.309425354003906, 16.13778305053711, 12.842084884643555, 28.438682556152344, 43.538726806640625, -43.334266662597656, 20.3911...
[C:1]([C@:2]1([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C@:5]1([H:17])[F:22])([H:9])([H:10])[H:11].[C@@:6]1([H:18])([F:23])[C:7]([H:19])([H:20])[C@@:8]1([H:21])[F:24]
[ 3.2030680179595947, -1.330137014389038, -0.452906996011734, 1.9235119819641113, -0.5227599740028381, -0.5560349822044373, 1.983955979347229, 0.9398530125617981, -1.0627690553665161, 0.9539369940757751, 1.315883994102478, 0.02679399959743023, 1.297624945640564, 0.007845999673008919, 0.749...
[ -384113.625 ]
[ 0.8758023381233215, -0.14905177056789398, 0.15081508457660675, 1.1017415523529053, -2.670435667037964, -1.2631129026412964, 4.265674591064453, 2.405663251876831, -0.9171649813652039, 2.0870046615600586, 0.23765750229358673, -2.531491994857788, -3.344576120376587, 2.09932541847229, -2.102...
[C:1]([H:5])([F:8])([F:9])[F:10].[C:2](=[C:3](/[H:6])[S:12][C:4]([H:7])=[S:13])(\[F:11])[Cl:14]
[ -3.136765956878662, -0.8852840065956116, 0.08474799990653992, 0.7260469794273376, 1.9520260095596313, -0.10980100184679031, 0.41878798604011536, 0.6697630286216736, 0.06383500248193741, 2.4149010181427, -1.1171610355377197, 0.5176399946212769, -2.5068728923797607, -0.07921300083398819, 0...
[ -1135923 ]
[ -0.5420411825180054, 0.21728748083114624, -0.6724945306777954, -3.775913953781128, -4.273911476135254, 2.5040853023529053, 0.9030619859695435, 2.8232834339141846, -1.2101659774780273, 2.595672130584717, -2.3805298805236816, 0.5954303741455078, -2.7354116439819336, -1.135007381439209, -0....
[C:1]1([S:17][H:5])=[C:2]([H:6])[O:14][N:11]=[N:12]1.[C:3](\[C:4]([H:9])([H:10])[F:16])([H:8])=[N:13]/[O:15][H:7]
[ -2.314162015914917, -0.11702899634838104, 0.07403100281953812, -1.6620490550994873, 0.08419100195169449, 1.24366295337677, 3.2752020359039307, 0.2588750123977661, -0.43608298897743225, 2.7446229457855225, 1.6593250036239624, -0.389290988445282, -3.829883098602295, -0.274726003408432, -1....
[ -607851 ]
[ -0.32298681139945984, 1.5636556148529053, 3.1394848823547363, -0.4775407910346985, -1.2065242528915405, -5.272814750671387, -4.80559778213501, -6.241305828094482, 4.003653049468994, 6.679540157318115, -2.1915299892425537, -3.525477886199951, 0.7671918272972107, -0.15708808600902557, 0.16...
[C:1]([C@:2]([C:3]([H:13])=[S@:21]1[C@:7]2([H:18])[C@@:8]1([S-:23])[C:6]([C:5]([H:15])([H:16])[H:17])=[N+:19]=[N:20]2)([C:4]([H:14])=[S:22])[H:12])([H:9])([H:10])[H:11]
[ -2.752779960632324, 1.9926869869232178, 1.2479029893875122, -2.3007640838623047, 0.49779799580574036, 0.9080770015716553, -1.3131179809570312, 0.5671470165252686, -0.16851499676704407, -3.49950909614563, -0.41898199915885925, 0.6627569794654846, 4.186925888061523, -0.37482601404190063, 1...
[ -1013173.25 ]
[ -29.833524703979492, 4.181861877441406, -18.694862365722656, -14.413566589355469, 41.90856170654297, 40.085872650146484, 31.799556732177734, -50.285526275634766, -65.62245178222656, -27.558406829833984, -12.265155792236328, -33.14122772216797, 5.995269298553467, -7.96470832824707, -49.32...
[C:1]([F:14])([F:15])([F:16])[Cl:18].[C:2]1([C:5]#[N:13])([S:17][H:6])[C:3]([H:7])([H:8])[N:12]([H:9])[C:4]1([H:10])[H:11]
[ -2.6360840797424316, 0.023708999156951904, -0.13210000097751617, 1.8415069580078125, -0.167494997382164, 0.20216700434684753, 1.2903380393981934, 1.2268049716949463, -0.20285099744796753, 3.0283100605010986, 0.63919997215271, 0.7981539964675903, 1.0311410427093506, -0.9465550184249878, 1...
[ -917123.25 ]
[ 1.205378770828247, -3.8024027347564697, 3.667800188064575, 0.3246019184589386, -2.688856363296509, 2.1537487506866455, 28.964778900146484, 12.391989707946777, -3.0273263454437256, 5.7246623039245605, -2.9314064979553223, 4.415246963500977, -8.437191009521484, -16.099437713623047, 17.6909...
[C:4]1(=[S:17])[O:14][N:12]=[N:13][O:15]1.[C@:1]1([H:7])([N:11]([H:5])[H:6])[C:2]([H:8])([H:9])[C@:3]1([H:10])[F:16]
[ 1.8380919694900513, 0.1475050002336502, 0.11640799790620804, 2.0630319118499756, -1.2514430284500122, 0.3862670063972473, 2.9281809329986572, -0.6352900266647339, -0.6484469771385193, -2.345724105834961, -0.08814900368452072, -0.054721999913454056, 3.553864002227783, 1.0875990390777588, ...
[ -607805.375 ]
[ 93.42671966552734, 70.54012298583984, -8.030587196350098, -6.5396928787231445, -107.14315032958984, -47.993350982666016, 4.773545265197754, -2.906597852706909, -24.121417999267578, 4.520533561706543, -56.24077224731445, 22.408166885375977, -39.20209884643555, 0.06511106342077255, 6.80518...
[C:1](=[C:2]([C:3]([C:4]#[N:16])=[S:19])[H:11])([H:9])[H:10].[C@@:5]([C:6]#[C:7][H:14])([C:8]([O:17][H:15])=[O:18])([H:13])[S:20][H:12]
[ 3.8240089416503906, -0.4415299892425537, -0.43720701336860657, 2.8808751106262207, -0.8622339963912964, 0.410629004240036, 1.6207959651947021, -0.1488029956817627, 0.6372889876365662, 1.4329969882965088, 1.0714850425720215, -0.12010300159454346, -1.4241470098495483, -0.32845500111579895, ...
[ -822194.25 ]
[ -1.9159843921661377, -0.9869173169136047, 2.1976075172424316, -0.2211473286151886, -7.007504940032959, -7.955577373504639, 21.06900978088379, 14.869266510009766, 9.34414005279541, 185.22592163085938, 35.821815490722656, 55.14656448364258, -47.7492561340332, 11.018425941467285, -45.608470...
[C:1](\[C:2](=[C:3]([H:12])[H:13])[F:24])([N:20]([H:10])[N:19]([H:8])[H:9])=[N:21]\[H:11].[C:4]([H:14])([H:15])([H:16])[N:22]1[C:7]([F:25])=[C:6]([H:18])[C:5]([H:17])=[N:23]1
[ -2.150752067565918, -0.7182559967041016, -0.42221200466156006, -2.5790669918060303, 0.7103999853134155, -0.47577500343322754, -3.5311460494995117, 1.2899349927902222, 0.24025200307369232, 1.8191529512405396, 1.9433059692382812, 0.7371000051498413, 3.993967056274414, -0.5854650139808655, ...
[ -468598.375 ]
[ -0.7851095795631409, -4.382248878479004, -5.5846028327941895, -4.9719719886779785, -1.6150668859481812, 5.401954174041748, 2.749260902404785, -0.485122948884964, -2.8042237758636475, -1.4501914978027344, 0.9073985815048218, 1.3809633255004883, 2.5092411041259766, 0.7356655597686768, -0.0...
[C:1]([C:2]([H:7])=[O:15])([O:14][H:6])=[S:16].[C:3]([H:8])([H:9])([H:10])[S:17][C:4]([N:13]([C:5]([H:12])=[S:19])[H:11])=[S:18]
[ -2.460211992263794, -0.053043000400066376, -0.2096319943666458, -3.182681083679199, -1.3474489450454712, 0.12676499783992767, -0.19749699532985687, -0.09590599685907364, 1.5458639860153198, 2.088279962539673, -0.6620399951934814, -0.032517001032829285, 2.286797046661377, 1.7735099792480469...
[ -1250302 ]
[ -44.224884033203125, -2.498938798904419, -10.647680282592773, 0.5563931465148926, -3.553455114364624, 1.0666602849960327, 64.62128448486328, 5.958642959594727, 75.83589935302734, -8.977899551391602, -30.548799514770508, 27.796873092651367, 12.684052467346191, -24.047264099121094, 6.00851...
[C:1]([C:2]([H:7])([H:8])[N:13]([C:3]([H:10])=[S:17])[H:9])([H:6])=[S:16].[C:4]([C:5]([O:15][H:12])=[S:19])([O:14][H:11])=[S:18]
[ -2.4402079582214355, -0.14136800169944763, -0.061751000583171844, -1.814257025718689, 0.7081779837608337, 1.033642053604126, -0.4702799916267395, 2.7226719856262207, 0.14849400520324707, 1.8707120418548584, -1.1074199676513672, 0.28870099782943726, 0.9409130215644836, -0.5487849712371826, ...
[ -1250272.5 ]
[ 22.594972610473633, 47.7889289855957, -10.519030570983887, 37.3226432800293, 25.461400985717773, 18.464691162109375, -47.87903594970703, 28.7180118560791, 15.675929069519043, 39.498294830322266, -20.211883544921875, 77.39403533935547, -38.782981872558594, -126.78218078613281, 3.880936145...
[C:1](\[C:2]([H:8])=[S:16])([H:7])=[N:13]\[O:14][H:6].[C:3]([H:9])(=[O:15])[S:17][C:4]([H:10])([H:11])[S:18][C:5]([H:12])=[S:19]
[ 3.3303940296173096, -0.9706829786300659, 0.5785859823226929, 2.746457099914551, -0.2854419946670532, -0.5728620290756226, -0.7960460186004639, 2.6853458881378174, 0.6992210149765015, -0.3143619894981384, -0.019805999472737312, 0.5339019894599915, -2.7025630474090576, -0.9420409798622131, ...
[ -1250363.25 ]
[ -1.156230092048645, -6.0137410163879395, 4.248879909515381, 5.2788896560668945, 6.170496940612793, -2.5480899810791016, -0.6557815670967102, 3.16524338722229, -3.751167058944702, 1.5440207719802856, -0.09658156335353851, 0.6855835914611816, -1.4739874601364136, -0.45718738436698914, 0.25...
[C:1]([C:2](=[O:15])[S:16][H:8])([H:7])=[N:13][O:14][H:6].[C@:3]1([H:10])([S:17][H:9])[C:4]([H:11])([H:12])[S:18][C:5]1=[S:19]
[ 1.577821969985962, 0.8989840149879456, 0.5684739947319031, 2.6324570178985596, -0.10631699860095978, 0.8257319927215576, -2.3767659664154053, -0.10447400063276291, 0.7188000082969666, -2.8155550956726074, 1.3391499519348145, 0.550603985786438, -1.0694350004196167, 0.024694999679923058, -...
[ -1250165 ]
[ 13.731945991516113, 85.72620391845703, 30.456222534179688, -22.37549591064453, 22.163551330566406, -15.051376342773438, 26.097705841064453, -21.12627410888672, -8.225204467773438, 17.509572982788086, 8.960752487182617, 3.3561723232269287, -99.2093505859375, -8.209293365478516, 41.2128562...
[C:1]([C:2]([S:17][H:8])=[S:18])([N:13]([H:7])[O:14][H:6])=[S:16].[C:3]1(=[S:19])[C:4]([H:9])([H:10])[C:5]([H:11])([H:12])[O:15]1
[ -1.7906039953231812, -0.6854100227355957, -0.007482999935746193, -1.456347942352295, 0.7686089873313904, -0.21211199462413788, 2.850222110748291, -0.2127940058708191, -0.008728999644517899, 2.061208963394165, -1.1440509557724, 0.8855419754981995, 1.0392539501190186, -1.0914440155029297, ...
[ -1250342.25 ]
[ -19.299362182617188, -0.1619819700717926, -4.917582035064697, -2.326754093170166, 16.381540298461914, -7.522554397583008, 9.821017265319824, -0.18026021122932434, 4.789834976196289, 4.303221225738525, 1.718514323234558, 2.4596145153045654, 6.086245536804199, -18.42796516418457, 3.7215344...
[C:1]([H:6])([H:7])([H:8])[N:13]([C:2]([H:9])=[O:14])[C:3]([H:10])=[S:16].[C:4]([C:5]([S:18][H:12])=[S:19])(=[O:15])[S:17][H:11]
[ 5.70645809173584, -0.9072960019111633, 0.11350999772548676, 4.552734851837158, 0.9607189893722534, -0.7611479759216309, 3.391472101211548, -0.9613080024719238, 0.614342987537384, -2.110630989074707, 0.5784149765968323, -0.09564200043678284, -3.162339925765991, -0.5571280121803284, -0.146...
[ -1250368.25 ]
[ 145.5660400390625, -2.2532711029052734, -21.223196029663086, -2.1128201484680176, 6.603777885437012, 25.50367546081543, 8.622736930847168, 59.89731216430664, -39.11442947387695, 53.87394714355469, -28.019636154174805, -13.612844467163086, 17.475048065185547, 49.15113067626953, 4.62084197...
[C:1]([C:2]([H:7])=[O:15])([O:14][H:6])=[S:16].[C:3]1([H:8])([H:9])[S:17][C:4]([H:10])([H:11])[S:18][N:13]=[C:5]([H:12])[S:19]1
[ 2.8472259044647217, 0.05029100179672241, 0.1697929948568344, 4.359622955322266, 0.007342999801039696, 0.32322201132774353, -0.539313018321991, 0.8466650247573853, -0.6465319991111755, -2.9877281188964844, 1.2196979522705078, 0.6546930074691772, -1.8958990573883057, -1.7019280195236206, -...
[ -1250374.375 ]
[ 10.670434951782227, -9.595377922058105, -0.5698261260986328, 6.187286853790283, 9.901936531066895, -4.558023452758789, -1.78273606300354, -4.2222580909729, -3.293757915496826, -0.658153235912323, -0.3991793692111969, 3.9499497413635254, -1.542275309562683, 11.850773811340332, -9.25397682...
[C:1]([C:2]([O:14][N:13]=[C:3]([H:9])[H:10])=[S:16])([H:6])([H:7])[H:8].[C:4]([C:5](=[O:15])[S:19][H:12])([S:17][H:11])=[S:18]
[ 3.522552967071533, -1.5016640424728394, -0.6823319792747498, 2.8724310398101807, -0.40913400053977966, 0.11897200345993042, 1.0860569477081299, 2.2118070125579834, -1.1142170429229736, -2.020951986312866, 0.36873099207878113, 0.25154799222946167, -1.5185070037841797, -0.6197590231895447, ...
[ -1250372.5 ]
[ -0.5770928263664246, -0.1443701535463333, -0.49806854128837585, 1.24201238155365, -2.3007678985595703, 5.530749797821045, 19.266742706298828, 0.16328755021095276, 3.1916396617889404, -2.6067347526550293, 1.9053523540496826, 1.725076675415039, 4.47435998916626, 1.9490818977355957, -5.9197...
[C:1]([N:12]([H:5])[S:17][H:4])([N:13]([H:6])[O:14][H:7])=[S:18].[C:2]([C:3](=[O:16])[S:19][H:11])([H:9])([H:10])[O:15][H:8]
[ 2.148653030395508, 0.06164100021123886, -0.08789200335741043, -1.9848239421844482, -1.7326420545578003, -0.054166000336408615, -2.2193610668182373, -0.3404479920864105, 0.6339160203933716, -0.35275599360466003, 1.8649100065231323, -0.8514699935913086, 2.26188588142395, 1.3653440475463867, ...
[ -1034619 ]
[ 6.965388298034668, -0.3974694311618805, -12.26704216003418, 47.82219696044922, -62.65400314331055, 8.327421188354492, -53.33778762817383, -5.0148420333862305, -23.635847091674805, 28.586669921875, 3.833289861679077, 21.481201171875, 2.6027276515960693, 15.529317855834961, -0.566456019878...
[C:1](=[O:14])([S:17][H:4])[S:18][H:5].[C:2](/[C:3]([N:12]([H:9])[O:16][H:10])=[N:13]/[S:19][H:11])([H:7])([H:8])[O:15][H:6]
[ -2.876046895980835, -0.42063799500465393, 0.43338701128959656, 3.2105801105499268, -1.361374020576477, 0.25427699089050293, 2.2952659130096436, -0.16149400174617767, 0.07047399878501892, -2.680577039718628, 0.8391669988632202, -1.594007968902588, -1.7345689535140991, -1.117501974105835, ...
[ -1034630.3125 ]
[ -10.407164573669434, -4.394384860992432, 5.939929485321045, -3.7144575119018555, -2.012906312942505, 4.210384368896484, -3.9606399536132812, -3.8602209091186523, -0.5933741927146912, -2.642307996749878, -0.24562029540538788, 0.4859209954738617, -4.782125949859619, -6.566437721252441, -0....
[C:1](/[C:2](=[C:3]([C:4](=[C:5](/[H:14])[Cl:23])\[H:13])/[H:12])[H:11])([N:20]([H:9])[H:10])=[O:21].[C:6](/[C:7](=[C:8](\[H:19])[Cl:24])[H:18])([H:16])([H:17])[O-:22].[H+:15]
[ -3.6166539192199707, -1.7810750007629395, -0.5039089918136597, -3.829843044281006, -1.5002739429473877, 0.9535279870033264, -3.3479340076446533, -0.3803569972515106, 1.557075023651123, -2.7785890102386475, 0.9514489769935608, 1.0489829778671265, -2.9377288818359375, 1.2832980155944824, -...
[ -901626.0625 ]
[ 38.0287971496582, 7.885770320892334, 22.563453674316406, 28.055490493774414, -1.2503201961517334, 88.2657241821289, -27.246984481811523, 48.64286804199219, 49.15117263793945, 11.139902114868164, 14.87124252319336, 60.564266204833984, -8.575124740600586, 16.758983612060547, 2.719357967376...
[C:1]([H:5])([F:12])([F:13])[Cl:15].[C:2](\[C:3]([C:4]#[N:11])([H:8])[H:9])([H:7])=[N:10]\[S:14][H:6]
[ 2.298953056335449, -0.1762080043554306, 0.24225500226020813, -2.4523251056671143, 1.12356698513031, -0.050140999257564545, -2.16798996925354, -0.35468000173568726, 0.11411599814891815, -3.3848679065704346, -1.16777503490448, 0.11253400146961212, 1.6030910015106201, 0.4503070116043091, 0....
[ -830186.3125 ]
[ 6.192270755767822, -6.868574142456055, 6.2637104988098145, 3.3561806678771973, 5.239227771759033, -0.33211052417755127, 2.1775124073028564, -0.4399704337120056, -1.4087589979171753, -18.99128532409668, -12.0252046585083, 0.10789667069911957, 13.565864562988281, -11.5708646774292, 2.65824...
[C:1]([H:5])([H:6])([H:7])[N:10]1[C:2]([H:8])=[C:3]([S:14][H:9])[C:4]([F:13])=[N:11]1.[F:12][Cl:15]
[ -1.1759270429611206, -0.7758150100708008, 0.4663490056991577, 0.7784349918365479, 0.584987998008728, 0.04960300028324127, 2.156503915786743, 0.3066059947013855, -0.12157800048589706, 2.229487895965576, -1.0100059509277344, -0.10797999799251556, -1.806264042854309, -1.6268340349197388, -0...
[ -830118.25 ]
[ -30.618619918823242, -70.50782012939453, 1.922512412071228, 4.728437900543213, 47.94820785522461, 16.97450065612793, -6.856002330780029, 138.3844451904297, 27.119333267211914, 44.44779586791992, -62.21976089477539, -23.232938766479492, 42.77439498901367, 60.9516487121582, 37.035369873046...
[C:1](\[C:2]([H:8])=[S:14])([N:10]([H:5])[H:6])=[N:11]\[H:7].[C:3](=[C:4]([F:12])[F:13])([H:9])[Cl:15]
[ -3.531964063644409, -0.8287310004234314, 0.24281099438667297, -4.4240031242370605, 0.27641400694847107, 0.4636639952659607, 3.6357059478759766, -0.30466800928115845, -0.6469060182571411, 4.524684906005859, 0.4488010108470917, 0.09656500071287155, -2.284881114959717, -1.6737940311431885, ...
[ -830164.625 ]
[ -20.083166122436523, -36.47407913208008, -10.216108322143555, -1.8153331279754639, 79.29351806640625, -21.232704162597656, 43.799415588378906, 49.10926055908203, 44.59503173828125, -53.123085021972656, -50.61336898803711, -0.16619281470775604, -18.800615310668945, 29.498271942138672, 27....
[C:1](=[C:2]([Cl:11])[Cl:12])([F:8])[F:9].[C:3]1(=[S:10])[O:6][N:4]=[N:5][O:7]1
[ 1.416530966758728, -0.10913500189781189, -0.26926499605178833, 2.6772820949554443, 0.09083600342273712, -0.12636899948120117, -2.8588991165161133, -0.2959139943122864, 0.196726992726326, -4.0067667961120605, 1.5083750486373901, -0.2762640118598938, -4.822432994842529, 0.5573040246963501, ...
[ -1187528.125 ]
[ -73.36951446533203, 11.660314559936523, 6.4795823097229, 93.88116455078125, 37.12038803100586, 19.42856216430664, 12.349007606506348, -59.90006637573242, -5.328876972198486, -33.76058578491211, -43.316375732421875, 6.701368808746338, 38.904258728027344, 21.96718978881836, -8.242723464965...
[C:1]([C:2]([H:12])([H:13])[O:35][C:3]([C:4]([H:16])([H:17])[N:31]([C:5]([C:6]([H:20])([H:21])[O:36][C:7]([C:8]([H:24])([H:25])[H:26])([H:22])[H:23])([H:18])[H:19])[N:32]=[O:37])([H:14])[H:15])([H:9])([H:10])[H:11].[H:27][N:33]([H:28])[N:34]([H:29])[H:30]
[ 5.2313737869262695, -1.9436089992523193, -0.8091340065002441, 5.007008075714111, -0.8021249771118164, 0.15963900089263916, 2.681694984436035, -1.3751779794692993, 0.4312550127506256, 2.09749698638916, -0.3664039969444275, -0.5555019974708557, 0.4457849860191345, 1.0546979904174805, 0.741...
[ -478509.84375 ]
[ -28.246217727661133, 1.3459638357162476, 1.8704655170440674, -43.714385986328125, -4.573425769805908, -51.6318244934082, -23.207653045654297, 17.4366397857666, -26.592958450317383, -23.3919677734375, 15.104499816894531, -43.80312728881836, -36.0936164855957, -19.000680923461914, -6.21575...
[C:1]([C:2]([H:12])([H:13])[O:35][C:3]([C:4]([H:16])([H:17])[N:31]([C:5]([C:6]([H:20])([H:21])[O:36][C:7]([C:8]([H:24])([H:25])[H:26])([H:22])[H:23])([H:18])[H:19])[N:32]=[O:37])([H:14])[H:15])([H:9])([H:10])[H:11].[H:27][N:33]([H:28])[N:34]([H:29])[H:30]
[ 3.366987943649292, -1.1102529764175415, 1.513584017753601, 2.8247880935668945, -1.377336025238037, 0.12558700144290924, 1.0675710439682007, 0.24850699305534363, 0.4049839973449707, -0.0530100017786026, -0.7141109704971313, 0.7926260232925415, -1.9251559972763062, -0.3714050054550171, -0....
[ -478505.71875 ]
[ -26.13474464416504, 11.441761016845703, 0.10794884711503983, -45.38029098510742, -2.645108938217163, 50.343509674072266, -34.37351608276367, -15.031661033630371, 16.156471252441406, -34.48508834838867, -21.885459899902344, 32.047061920166016, -24.74004554748535, 27.913801193237305, 18.28...
[C:1]([H:5])([H:6])([H:7])[S:16][C:2]([N:13]([H:8])[S:17][H:9])=[O:15].[C:3]([C:4]([S:19][H:12])=[S:20])([N:14]([H:10])[H:11])=[S:18]
[ -1.7539169788360596, 2.854537010192871, -0.6748369932174683, -1.6550899744033813, 0.1941560059785843, -0.3328399956226349, 2.3613500595092773, -0.6706889867782593, -0.7445440292358398, 2.3065109252929688, 0.18059900403022766, 0.522350013256073, -2.3636341094970703, 3.759429931640625, -0....
[ -1463919.5 ]
[ 0.7321507930755615, 0.12997902929782867, -1.4663364887237549, 0.4670012295246124, -0.3207171559333801, 0.25047504901885986, -0.5763102173805237, 1.620316505432129, 0.16582521796226501, -0.625174343585968, 2.572894811630249, 0.8037376403808594, 0.999317467212677, -2.291382074356079, 0.186...
[C:1]([C:2]([N:8]([H:5])[S:12][H:6])=[S:11])([N:7]([H:3])[H:4])=[O:9].[F:10][Cl:13]
[ 0.6238729953765869, -0.9005879759788513, 0.3320940136909485, 0.9216809868812561, 0.6090080142021179, 0.2432669997215271, -0.7983779907226562, -0.5097699761390686, -1.274454951286316, -0.7748299837112427, -2.1691880226135254, -0.44047999382019043, 2.5472540855407715, 1.820112943649292, 0....
[ -1016356.625 ]
[ -48.15743637084961, 8.152985572814941, -32.44704055786133, 53.745975494384766, -22.95461654663086, -23.393308639526367, 28.936767578125, -57.190589904785156, 62.6623420715332, 1.4839850664138794, 2.365612268447876, -6.051459312438965, -4.059164047241211, -16.571849822998047, -0.812566101...
[C:1]([C@@:2]([C:3]([H:11])([H:12])[O:21][H:13])([H:9])[O:20][H:10])([H:6])([H:7])[H:8].[C:4]([H:14])([H:15])([H:16])[O:22][C:5]([N:19]([H:17])[O:24][H:18])=[O:23]
[ 5.459802150726318, 0.19033800065517426, 0.43677499890327454, 4.370388984680176, 0.3199790120124817, -0.6273069977760315, 3.0984959602355957, 0.9421089887619019, -0.04723900184035301, -1.7659800052642822, -1.1042850017547607, 0.9556180238723755, -3.652750015258789, -0.45274999737739563, -...
[ -394830.5 ]
[ 3.160736083984375, -0.5770987868309021, -6.492091655731201, -7.770781517028809, 1.2777115106582642, 13.93187141418457, -3.98421049118042, 4.470026969909668, -4.988011360168457, 23.090011596679688, -4.259928226470947, 12.142701148986816, -9.608309745788574, -16.75783348083496, 11.87470531...
[C:1](/[C:2]([N:13]([H:8])[S-:16])=[N:14]/[S:17][H:10])([H:5])([H:6])[H:7].[C:3](/[C:4](=[S+:19]\[H:12])[S-:20])([O:15][H:11])=[S:18].[H+:9]
[ 3.505927085876465, 1.953713059425354, 0.8246340155601501, 2.707690954208374, 0.6319969892501831, 0.6008039712905884, -1.0484390258789062, -0.02586900070309639, -0.28487300872802734, -2.5333709716796875, 0.04366400092840195, 0.07206299901008606, 3.743138074874878, 2.468230962753296, -0.29...
[ -1463775.375 ]
[ 26.80694007873535, 47.13511657714844, -2.282618999481201, 54.10511779785156, -1.5968787670135498, -7.059970378875732, -3.9379823207855225, -23.212797164916992, -23.96953010559082, -36.66920852661133, 8.75287914276123, -11.585653305053711, -16.92888832092285, -30.787702560424805, 74.44610...
[C@@:1]1([H:8])([N:19]([H:6])[H:7])[C@:5]([H:15])([O:23][H:16])[C@@:4]([H:13])([O:22][H:14])[C@@:3]([H:11])([O:21][H:12])[C:2]([H:9])([H:10])[O:20]1.[H:17][O:24][H:18]
[ 0.845782995223999, 0.7547309994697571, -0.4722909927368164, -1.3482609987258911, 1.682041049003601, 0.015002000145614147, -2.085002899169922, 0.28367099165916443, -0.09418199956417084, -1.0273360013961792, -0.7350180149078369, -0.5677639842033386, 0.2546040117740631, -0.5361480116844177, ...
[ -394840.5 ]
[ 47.570037841796875, 55.34226608276367, 17.224275588989258, 23.420331954956055, 26.392261505126953, 6.624609470367432, -6.6810712814331055, 53.261009216308594, -29.211254119873047, -41.764373779296875, 28.497251510620117, 24.597049713134766, 56.52766036987305, 2.2163374423980713, 42.64742...
[C:1]([H:7])([N:14]([H:6])[S:17][H:5])=[N:15][S:18][H:8].[C:2]([C@:3]1([H:11])[C:4]([H:12])([H:13])[S:19]1)([H:9])([H:10])[F:16]
[ -1.9632940292358398, 0.44864198565483093, -0.14090099930763245, 0.8301590085029602, -1.17854905128479, 0.41146498918533325, 2.316939115524292, -0.9979280233383179, 0.6114699840545654, 2.837007999420166, 0.34139400720596313, 0.8337939977645874, -2.0020670890808105, -1.988415002822876, 1.3...
[ -979902.1875 ]
[ -91.84874725341797, -6.880286693572998, 63.084327697753906, 19.060937881469727, 4.495926856994629, -22.886680603027344, 11.640469551086426, -42.504615783691406, 40.89958572387695, 9.43533992767334, 88.88349914550781, 23.504236221313477, -20.54612159729004, -11.74110221862793, -29.6678009...
[C:1]([C@:2]1([H:11])[C@:5]([H:17])([O:24][H:18])[C@@:4]([H:15])([O:23][H:16])[C:3]([H:13])([H:14])[N:19]([H:12])[O:22]1)([H:9])([H:10])[O:21][H:8].[H:6][O:20][H:7]
[ -2.276240110397339, 0.4977020025253296, -0.7545769810676575, -1.6028079986572266, 0.2504569888114929, 0.6193490028381348, 0.9338269829750061, -1.2751359939575195, 0.3859249949455261, 0.8762739896774292, 0.12395700067281723, -0.11105500161647797, -0.20599499344825745, 0.9399570226669312, ...
[ -394808.25 ]
[ 26.54395294189453, -22.10045051574707, -14.295488357543945, 10.986884117126465, -4.041356563568115, 0.01534096710383892, 8.717716217041016, 14.034954071044922, -7.858957767486572, -23.609336853027344, 59.22638702392578, -27.94698143005371, -8.343619346618652, -18.988666534423828, -41.489...
[C:1]([C:2]#[C:3][H:7])(=[O:10])[S:12][H:6].[C:4]([C:5]([H:9])=[S:13])([H:8])=[O:11]
[ -2.362725019454956, -0.5710219740867615, 0.18338100612163544, -1.039965033531189, -0.7263349890708923, 0.7688120007514954, 0.05588499829173088, -0.8517389893531799, 1.2508070468902588, 2.065861940383911, 1.1788660287857056, 0.6259440183639526, 1.9861359596252441, 0.10336499661207199, -0....
[ -715139.8125 ]
[ -8.962199211120605, -1.3706004619598389, -1.6144870519638062, 12.12526798248291, -3.901726007461548, 7.127843379974365, -16.945453643798828, -4.7045063972473145, 1.636480450630188, -6.133099555969238, 9.978102684020996, -0.4251002371311188, 3.6985721588134766, -1.9613670110702515, -9.481...
[C:1]([C:2]([C:3]([C:4]([H:11])([H:12])[O:20][H:13])([C:5]([H:14])([H:15])[O:21][H:16])[N+:19]([O-:22])=[O:23])([H:9])[H:10])([H:6])([H:7])[H:8].[H:17][O:24][H:18]
[ 2.5383269786834717, -1.5228739976882935, -0.2866710126399994, 1.5835150480270386, -0.680325984954834, -1.2426730394363403, 0.38243499398231506, -0.16458800435066223, -0.36622899770736694, -0.5902690291404724, 0.6251239776611328, -1.1780810356140137, -0.2445629984140396, -1.3165570497512817...
[ -394790.125 ]
[ -9.755929946899414, -5.750335693359375, -30.69952964782715, -14.479138374328613, -26.40859031677246, 40.46384811401367, 36.37889099121094, -32.039642333984375, -7.930557727813721, -45.04443359375, -30.4683895111084, -56.51433181762695, 2.8334221839904785, 55.5286865234375, 27.88051795959...
[C:1]([C:2]#[C:3][H:8])([H:6])([H:7])[F:13].[C:4]([H:9])([N:12]([C:5]([H:11])=[S:15])[H:10])=[S:14]
[ -3.57661509513855, -0.2130039930343628, 0.5168359875679016, -3.9438769817352295, 1.0905840396881104, -0.04155300185084343, -4.243559837341309, 2.1615660190582275, -0.49899598956108093, 1.4654179811477661, -0.6810169816017151, -0.18377000093460083, 3.2501680850982666, 0.8323360085487366, ...
[ -718507.9375 ]
[ 5.288668155670166, 6.954246520996094, 3.9220521450042725, -3.408482551574707, 8.200366020202637, -4.478140354156494, 3.2165005207061768, -8.634843826293945, 4.506980895996094, -0.4055401086807251, 1.1391316652297974, 0.8774281144142151, 4.133225440979004, -0.5797028541564941, -1.99971640...
[C:1]1(=[S:12])[C:2]([H:6])=[C:3]([H:7])[O:10][C:4]([H:8])=[C:5]1[H:9].[O:11]=[S:13]
[ 0.7386519908905029, 0.866562008857727, -0.0868000015616417, 0.2015720009803772, -0.5012869834899902, -0.34087300300598145, 0.9466530084609985, -1.6246329545974731, -0.3783009946346283, 2.8024730682373047, -0.349481999874115, 0.3054870069026947, 2.0998950004577637, 0.8008130192756653, 0.3...
[ -715115.375 ]
[ -8.043182373046875, -39.01552963256836, 14.680387496948242, 7.647596836090088, 26.182527542114258, -49.3012809753418, 44.86882781982422, 5.971190929412842, 14.317304611206055, 21.184307098388672, -21.92719268798828, 0.7650870084762573, 8.66057300567627, 41.47175598144531, 6.1695208549499...
[C:1]([C:2]#[N:12])([H:6])=[S:14].[C:3]1([H:7])([F:13])[C:4]([H:8])([H:9])[S:15][C:5]1([H:10])[H:11]
[ -2.893815040588379, -0.9183560013771057, 0.2623719871044159, -3.6527750492095947, 0.30335700511932373, 0.23728899657726288, 2.655381917953491, -0.3434459865093231, -0.10551600158214569, 1.3363139629364014, -0.1592559963464737, -0.8547710180282593, 2.4281868934631348, 0.7836139798164368, ...
[ -718514.25 ]
[ -0.10183119773864746, -3.1308236122131348, 0.8756648302078247, -11.889033317565918, 20.321928024291992, -1.4304677248001099, -0.24979794025421143, 11.85115909576416, -5.811968803405762, 12.21227741241455, -1.3342609405517578, 0.30396032333374023, 2.447852373123169, -2.2779088020324707, 4...
[C:1](=[C:2]1[C:3]([H:8])=[N:12][C:4]([H:9])=[C:5]1[F:13])([H:7])[S:14][H:6].[H:10][S:15][H:11]
[ -1.3321199417114258, 1.076097011566162, 0.4297899901866913, -1.3167439699172974, -0.2188050001859665, 0.003955000080168247, -2.0422089099884033, -0.8874359726905823, -1.0516990423202515, -0.8600019812583923, -2.4516990184783936, -0.04653700068593025, -0.557079017162323, -1.3153799772262573...
[ -718523.625 ]
[ 1.8978887796401978, -24.425968170166016, 5.156075477600098, 3.2186336517333984, 25.618837356567383, 28.350570678710938, 12.527189254760742, -12.62778377532959, -10.340814590454102, 3.2589588165283203, 47.653648376464844, 5.984755992889404, -12.049124717712402, -11.924989700317383, -22.55...
[C:1]([C:2]([C:3]#[C:4][H:8])=[S-:14][N+:12]([C:5]([H:11])=[S:15])([H:9])[H:10])([H:6])([H:7])[F:13]
[ 2.3494629859924316, -1.3027399778366089, -0.19759100675582886, 1.4211570024490356, -0.11465399712324142, -0.05674099922180176, 2.031759023666382, 1.170732021331787, -0.10673099756240845, 2.542649030685425, 2.2643229961395264, -0.14357200264930725, -2.540987968444824, -0.31597900390625, 0...
[ -718387.375 ]
[ -11.789311408996582, -1.5159168243408203, 20.817134857177734, 48.66895294189453, -1.5665572881698608, 7.199286937713623, -4.407363414764404, 6.719141960144043, -9.715734481811523, -2.1870596408843994, -1.4041484594345093, 0.8344100713729858, -75.55179595947266, -18.534276962280273, 17.94...
[C:1](=[C:2]([H:8])[S:14][C:3]([H:9])=[S:15])([H:6])[H:7].[C:4]([C:5]#[N:12])([H:10])([H:11])[F:13]
[ -3.3260788917541504, -0.2045239955186844, 0.02827499993145466, -2.1089189052581787, -0.48903000354766846, 0.4764609932899475, 0.5207560062408447, -1.1772769689559937, 0.5118340253829956, 1.247352957725525, 2.30637788772583, 0.09410899877548218, -0.16694599390029907, 1.8962479829788208, 0...
[ -718498.375 ]
[ -0.2972734868526459, -18.54607582092285, 4.286917209625244, -19.994949340820312, -25.953893661499023, 0.6592892408370972, -4.177803993225098, -5.169802665710449, -4.738366603851318, -4.176097869873047, 2.5217301845550537, 0.5571271777153015, -13.6605863571167, 8.876084327697754, 3.073492...
[C:1]([C:2]#[N:12])([S:14][H:6])=[S:15].[C:3]([C:4](=[C:5]([H:10])[H:11])[H:9])([H:7])([H:8])[F:13]
[ -2.356800079345703, -0.11456199735403061, 0.005882999859750271, -3.2269389629364014, 1.1243480443954468, -0.1123720034956932, 4.470880031585693, 0.5636759996414185, -0.521340012550354, 3.0687949657440186, 0.3694339990615845, -0.6814709901809692, 2.4797279834747314, -0.45200300216674805, ...
[ -718501.4375 ]
[ -20.916912078857422, 51.57048034667969, 12.464570045471191, -71.00736236572266, 54.6171760559082, -23.487316131591797, 57.44059753417969, 29.108518600463867, -13.84451961517334, -68.86315155029297, -13.410377502441406, 8.244436264038086, -43.701236724853516, 5.059792995452881, 1.22767937...
[C:1](=[C:2]1[C:3]([H:10])=[N:12][C:4]([H:11])=[C:5]1[F:13])([H:9])[S:15][H:8].[H:6][S:14][H:7]
[ -1.403967022895813, -0.8014910221099854, 0.2398650050163269, -0.11135599762201309, -0.5492129921913147, -0.11206600069999695, 0.4886380136013031, 0.5580289959907532, -0.8204410076141357, 2.1204090118408203, -0.8741120100021362, -0.4446989893913269, 1.024804949760437, -1.4681750535964966, ...
[ -718473.6875 ]
[ 23.61996078491211, -9.328036308288574, -9.797842979431152, -38.54376220703125, -32.19158172607422, 7.426372528076172, 16.384090423583984, -34.838233947753906, -40.96126174926758, -46.57699203491211, 6.9586873054504395, 16.271257400512695, 12.218812942504883, 25.870378494262695, -6.346064...
[C:1]([C:2]([N:12]([H:8])[S:14][H:9])=[S:13])([H:5])([H:6])[H:7].[C:3]([C:4]([S:17][H:11])=[S:18])([S:15][H:10])=[S:16]
[ 3.0126709938049316, -0.7583379745483398, 1.7883809804916382, 2.632761001586914, -0.6734920144081116, 0.3358530104160309, -2.7900900840759277, 0.4351649880409241, 0.17913000285625458, -1.5347059965133667, -0.15748000144958496, -0.4802440106868744, 2.4577510356903076, -1.5668100118637085, ...
[ -1631793.375 ]
[ -1.6231577396392822, 0.01604771614074707, 0.02073526754975319, 2.786149263381958, -0.9440261721611023, -1.7125757932662964, 0.034551266580820084, -2.644493579864502, 1.5138499736785889, -1.126126766204834, -4.346261978149414, -1.4726533889770508, 1.3467251062393188, 1.9150974750518799, -...
[C:1]([H:5])([H:6])([H:7])[N:15]([C:2]([N:16]([H:9])[S:19][H:10])=[S:18])[O:17][H:8].[C:3]([C:4]([H:13])([H:14])[Cl:21])([H:11])([H:12])[Cl:20]
[ -3.37716007232666, -0.6382030248641968, 1.5121020078659058, -1.4243329763412476, -0.3583869934082031, -0.02645299956202507, 2.5966129302978516, 0.22868900001049042, -0.8031430244445801, 2.879594087600708, 0.08317700028419495, 0.6804959774017334, -3.567502021789551, -1.5381580591201782, 2...
[ -1292445.875 ]
[ 0.36270588636398315, 0.2810751497745514, 1.450098991394043, -3.0955989360809326, -8.63058853149414, 7.903171062469482, 28.207704544067383, 23.10694122314453, 11.254631996154785, -5.426919460296631, 1.5713564157485962, -2.679668664932251, -0.49163785576820374, 2.818952798843384, -0.684592...
[C:4]1([F:14])=[N:12][O:13][N:11]=[C:5]1[H:10].[C@:1]1([H:7])([S:15][H:6])[C:2]([H:8])([H:9])[S:16][C:3]1=[S:17]
[ -2.0351850986480713, 0.5447949767112732, 0.8980609774589539, -1.2927720546722412, -0.6767619848251343, 1.4817620515823364, -2.7825019359588623, -0.24937699735164642, -0.1660729944705963, 2.8715898990631104, 0.08427900075912476, -0.05575700104236603, 3.375771999359131, -1.1478379964828491, ...
[ -1049558.125 ]
[ -2.294283866882324, -0.9414814114570618, 1.2671754360198975, 4.074036598205566, 0.2719822824001312, 4.479639530181885, -2.928375482559204, 1.378490924835205, -4.050202369689941, 8.716337203979492, 2.6376726627349854, 0.07142318785190582, 2.8047690391540527, -2.663383722305298, -1.0373028...
[C:1]([C:2]#[C:3][H:7])([F:14])([F:15])[F:16].[C:4](=[C:5]([H:10])[N:13]([C:6]([H:12])=[S:17])[H:11])([H:8])[H:9]
[ -3.886291980743408, -0.38936200737953186, -0.23321300745010376, -4.454235076904297, 0.1613750010728836, 1.0145299434661865, -4.916866779327393, 0.762237012386322, 1.9324719905853271, 1.971524953842163, 2.2525808811187744, -0.5069530010223389, 2.6047310829162598, 1.055088996887207, -0.573...
[ -617874.3125 ]
[ 14.896986961364746, 22.99864959716797, -3.1083321571350098, 12.871373176574707, 7.093804359436035, -24.136581420898438, -10.399491310119629, 4.611436367034912, 37.7683219909668, -23.550945281982422, -21.04764747619629, 8.974404335021973, -44.260807037353516, 8.722335815429688, 3.22255396...
[C:1](=[C:2]([C:3]([H:8])=[S:17])[H:7])([F:14])[F:15].[C:4]([C@:5]([C:6]#[N:13])([H:12])[F:16])([H:9])([H:10])[H:11]
[ -1.190140962600708, 1.0392999649047852, 0.30393099784851074, -2.3907980918884277, 0.691798985004425, -0.1648070067167282, -3.0065419673919678, -0.5646889805793762, 0.1959020048379898, 3.6692841053009033, -1.783463954925537, 0.39188098907470703, 3.703136920928955, -0.5536190271377563, -0....
[ -617907.625 ]
[ 5.435548782348633, 3.751098155975342, -2.704251766204834, 0.18288680911064148, -1.9699286222457886, 0.8603285551071167, -1.1079992055892944, 0.9772861003875732, -1.2080967426300049, 0.7003304958343506, -1.2728816270828247, 1.90462064743042, -3.6355066299438477, -5.085771560668945, 0.2656...
[C:5](=[C:6]([H:15])[H:16])([C:7](=[C:8]([H:17])[H:18])[Cl:22])[Cl:21].[C@@:1]([C:2]1([H:10])[C:3]([H:11])([H:12])[C:4]1([H:13])[H:14])([H:9])([F:19])[Cl:20]
[ 3.6913840770721436, 0.3836910128593445, -0.3879239857196808, 2.625123977661133, -0.5568320155143738, 0.0894870012998581, 1.6059210300445557, -0.04761800169944763, 1.0680639743804932, 2.65402889251709, -1.0275650024414062, 1.5105539560317993, -2.5414109230041504, 0.33847498893737793, -0.1...
[ -1123997.25 ]
[ -3.015645980834961, -2.737787961959839, -2.8361423015594482, 1.0351197719573975, -1.0688599348068237, -3.7039666175842285, -3.998720169067383, 1.7348289489746094, 3.4980320930480957, 1.218498706817627, -3.5524280071258545, 2.2612884044647217, 1.1544643640518188, -3.6216492652893066, -0.1...
[C:1]([C:2]([C@@:3]([C:4]#[C:5][H:15])([H:14])[F:19])([H:12])[H:13])([H:9])([H:10])[H:11].[C:6]([C:7](=[C:8]([H:17])[H:18])[H:16])([Cl:20])([Cl:21])[Cl:22]
[ 4.516263008117676, 0.18744799494743347, 0.7388169765472412, 3.4303998947143555, 1.005679965019226, 0.036407001316547394, 2.0377449989318848, 0.21605199575424194, 0.25117599964141846, 2.0325450897216797, -1.124081015586853, -0.4680100083351135, 1.8263609409332275, -2.093946933746338, -1.2...
[ -1123786.75 ]
[ 62.67308044433594, -45.24898910522461, -23.345998764038086, -10.435845375061035, -42.44508743286133, 2.306292772293091, 84.24588012695312, -20.148841857910156, 43.03942108154297, -5.882994651794434, -58.0591926574707, -44.983150482177734, 51.369422912597656, 30.268911361694336, 33.791454...
[C:1]([C:2]([C:3]([H:9])([H:10])[F:15])=[S:16])([H:6])([H:7])[H:8].[C:4](\[C:5]([S:18][H:13])=[S:19])([H:12])=[N:14]/[S:17][H:11]
[ -1.7482279539108276, -0.19829900562763214, 0.44569098949432373, -3.073040008544922, 0.17932899296283722, -0.1358889937400818, -3.1957249641418457, 1.6105200052261353, -0.6068080067634583, 2.468625068664551, -0.5159040093421936, -0.39164599776268005, 1.156527042388916, -0.6372900009155273, ...
[ -1218965.625 ]
[ -66.38093566894531, 27.884849548339844, 19.07634162902832, 1.037332534790039, 4.483888149261475, 4.288398265838623, -9.066535949707031, -6.060013771057129, -3.5834929943084717, -1.856878399848938, 10.831340789794922, 0.10583215951919556, 12.259289741516113, -11.7314453125, -2.08620309829...
[C:1](=[C:2]([F:14])[F:15])([F:12])[F:13].[C:3]([C:4](=[C:5]([H:9])[H:10])[F:16])([H:7])([H:8])[O:11][H:6]
[ -1.3280279636383057, 0.6698660254478455, 0.12202899903059006, -2.141402006149292, -0.32472801208496094, -0.1789810061454773, 2.008589029312134, 0.8569980263710022, -0.1062370017170906, 1.7144290208816528, -0.5561580061912537, 0.29469799995422363, 1.2019150257110596, -1.016198992729187, 1...
[ -481890.4375 ]
[ -10.547144889831543, 1.9090948104858398, -2.1424927711486816, 0.31194445490837097, -0.860856294631958, 0.0031021079048514366, 21.37067985534668, 7.939974308013916, -8.502911567687988, 38.11279296875, -25.302854537963867, 17.91437339782715, 32.385860443115234, -22.247888565063477, 6.56221...
[C:1]([F:7])([F:8])([F:9])[Cl:12].[C:2]([C:3]([H:5])=[S:11])([O:6][H:4])=[S:10]
[ -1.8131190538406372, -0.26743701100349426, -0.37991300225257874, 1.3006149530410767, 0.777288019657135, 0.3482629954814911, 2.057466983795166, 0.038881998509168625, -0.7092540264129639, 2.1147589683532715, -0.38080498576164246, 1.5869319438934326, 1.880871057510376, 0.4047490060329437, -...
[ -1096128.625 ]
[ -39.885196685791016, -42.04536437988281, 12.388702392578125, 32.011810302734375, 17.63163948059082, -31.25397491455078, -12.480527877807617, 17.54937171936035, 10.760746002197266, -2.7438735961914062, 4.543748378753662, -2.932330369949341, 0.5922298431396484, -0.021315133199095726, 1.754...
[C:1]([C@@:2]1([H:8])[S:16][S@@:18]1=[C:4]([C:3]([H:10])([H:11])[S:17][H:9])[S:19][N:14]=[C:5]([H:12])[H:13])([H:6])([H:7])[F:15]
[ -2.156733989715576, -1.1454520225524902, -0.806011974811554, -1.6050820350646973, -0.5982679724693298, 0.478210985660553, 2.368496894836426, -0.1395460069179535, 0.5870590209960938, 0.9127629995346069, -0.024991000071167946, 0.18186399340629578, -1.971642017364502, 2.5586600303649902, 0....
[ -1218829.25 ]
[ -83.07808685302734, -24.283660888671875, -15.6820068359375, -100.54698944091797, 3.258272171020508, 31.44361114501953, -17.075191497802734, 1.2745215892791748, -3.305744171142578, 78.69963836669922, 28.27891731262207, -5.075416088104248, -11.683006286621094, 11.188365936279297, -1.578023...
[C:1]1(=[S:16])[S:17][C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[S:18]1.[C:4]1([S:19][H:12])=[C:5]([H:13])[O:15][C:6]([Cl:20])=[C:7]1[H:14]
[ -3.7961370944976807, -0.22250600159168243, -0.10857400298118591, -1.391890048980713, 0.5293759703636169, 0.7642139792442322, -2.22835111618042, 1.7963470220565796, 0.6475809812545776, 3.566035032272339, 0.9575530290603638, -0.11573199927806854, 4.750607967376709, 0.2981800138950348, -0.1...
[ -1505445.75 ]
[ -0.4051227271556854, -0.2390686422586441, -0.2729273736476898, -0.050074849277734756, 1.6958996057510376, 0.9993957281112671, 1.0454885959625244, -0.07182518392801285, 2.5045299530029297, 2.059171199798584, -0.1907903105020523, -0.02690035104751587, 0.31579482555389404, 5.509000778198242, ...
[C:1]([C:2]([N:9]([C:3]([H:8])=[S:15])[H:7])=[O:10])([H:5])([H:6])[F:11].[C:4]([F:12])([F:13])([F:14])[Cl:16]
[ 0.08132000267505646, -0.5306749939918518, -0.4475559890270233, 1.2501059770584106, 0.4351100027561188, -0.3715989887714386, 3.6234359741210938, 0.551751971244812, 0.07213699817657471, -3.1308469772338867, 0.13326500356197357, 0.3730959892272949, -0.3404090106487274, -0.4915179908275604, ...
[ -967982.1875 ]
[ 83.15381622314453, -3.5757768154144287, 23.791526794433594, 9.674873352050781, 1.7005267143249512, -0.23169875144958496, 5.740356922149658, 0.16412711143493652, 1.3718063831329346, -17.828964233398438, 5.136301040649414, -14.951566696166992, 44.06039810180664, -9.223333358764648, 5.15101...
[C:1]([C:2]([C:3]([H:11])=[S:18])=[S:17])([H:9])([H:10])[S:16][H:8].[C:4]1([S:19][H:12])=[C:7]([Cl:20])[C:6]([H:14])=[C:5]([H:13])[O:15]1
[ -2.3387539386749268, 0.9120029807090759, -1.0166349411010742, -1.5683690309524536, -0.3717069923877716, -0.7615370154380798, -2.1531429290771484, -1.364076018333435, 0.20724299550056458, 1.911702036857605, 0.026559000834822655, 0.980006992816925, 2.3840720653533936, -2.016874074935913, 0...
[ -1505370.125 ]
[ -21.448280334472656, -24.308080673217773, 2.600653648376465, -21.134395599365234, 9.135223388671875, 17.760313034057617, -8.287232398986816, -3.887086868286133, -0.11218816041946411, -20.80455780029297, 72.75518798828125, -60.811824798583984, -16.177101135253906, -126.51315307617188, 78....
[C:1]1([Cl:11])=[C:2]([H:4])[N:6]=[N:7][N:8]1[H:5].[C:3]([F:9])([F:10])([Cl:12])[Cl:13]
[ -2.37540602684021, -0.18918199837207794, 0.033604998141527176, -2.9222939014434814, 1.0926179885864258, 0.24097000062465668, 2.0913379192352295, -0.03764000162482262, 0.12332499772310257, -2.3329250812530518, 1.9809659719467163, 0.5403739809989929, -3.5613009929656982, -1.9881290197372437,...
[ -1167166.5 ]
[ -25.503692626953125, 15.52007007598877, 25.503427505493164, 19.857990264892578, -30.29816436767578, -10.569132804870605, 20.427608489990234, 16.656003952026367, 1.157835602760315, -21.56672477722168, -13.754684448242188, -10.540482521057129, 8.51452922821045, 21.540740966796875, 1.443943...
[C:1]([H:7])(=[O:17])[S:22][C:2]([H:8])([H:9])[O:18][C:3]([H:10])=[O:19].[C@:4]([C:5]([H:12])([H:13])[O:20][N:16]=[C:6]([H:14])[H:15])([H:11])([F:21])[Cl:23]
[ 2.505060911178589, 1.4818309545516968, 0.09368599951267242, 4.489314079284668, -0.2981109917163849, -0.5540239810943604, 3.781986951828003, -2.025692939758301, 0.8699809908866882, -4.554104804992676, -0.2529900074005127, -0.010219000279903412, -3.510236978530884, 0.5433089733123779, 0.74...
[ -971320.75 ]
[ 7.6275482177734375, 0.852499783039093, 6.009067535400391, 2.482442855834961, 4.274359703063965, -0.6045659780502319, -4.696680068969727, 4.734622955322266, 6.86553955078125, 3.8821942806243896, 3.6181557178497314, -2.209846258163452, -1.930722951889038, -3.336073875427246, 4.093711376190...
[C:1]([H:6])([H:7])([H:8])[Cl:20].[C:2]([C:3]([C:4]([C:5]([H:17])([H:18])[Cl:21])([H:15])[H:16])([H:13])[H:14])([H:11])([H:12])[N:19]([H:9])[H:10]
[ 1.9224400520324707, -0.9813519716262817, 0.677586019039154, 0.4120129942893982, 1.5857759714126587, -0.569707989692688, -0.30139800906181335, 1.2167309522628784, 0.7232890129089355, -1.7843769788742065, 0.8749269843101501, 0.519320011138916, -1.9886369705200195, -0.40467798709869385, -0....
[ -736330.1875 ]
[ -12.16475772857666, 37.687782287597656, -103.43670654296875, -5.089214324951172, -9.308273315429688, 4.883888244628906, -6.954067230224609, 25.055198669433594, 15.922832489013672, 10.241597175598145, 11.33022689819336, -1.2316874265670776, -0.5764608383178711, -24.9213809967041, 14.44580...
[C:1]([C:2]([H:10])([H:11])[Cl:20])([H:8])([H:9])[N:19]([H:6])[H:7].[C:3]([C:4]([C:5]([H:16])([H:17])[H:18])([H:15])[Cl:21])([H:12])([H:13])[H:14]
[ -2.886399984359741, -1.0704540014266968, 0.07769499719142914, -1.9825769662857056, -0.3791399896144867, -1.0060830116271973, 0.9960049986839294, 0.4898430109024048, 1.2650940418243408, 1.613394021987915, 0.01742500066757202, -0.07799900323152542, 2.0984420776367188, 1.3627909421920776, -...
[ -736225.1875 ]
[ 7.033622741699219, 14.269827842712402, -45.082542419433594, -75.39112854003906, 15.40331745147705, 19.958309173583984, 43.210693359375, -27.82737159729004, 86.83869171142578, -18.955551147460938, -3.3001291751861572, 4.201445579528809, -7.69254207611084, 16.940052032470703, 16.2792778015...
[C:1]([C:2](=[C:3]([H:12])[H:13])[C:4]([C:5]([H:16])([H:17])[F:23])([H:14])[H:15])([H:9])([H:10])[H:11].[C:6]([C@:7]1([H:19])[C:8]([H:20])([H:21])[O:22]1)([H:18])([Cl:24])[Cl:25]
[ 2.532248020172119, 1.9889049530029297, -0.9554330110549927, 2.4985439777374268, 1.207321047782898, 0.3033539950847626, 1.3628950119018555, 1.275575041770935, 1.036978006362915, 3.3840749263763428, 0.17446200549602509, 0.6902989745140076, 3.4234778881073, -1.0648540258407593, -0.345954000...
[ -883508.1875 ]
[ -50.400638580322266, 95.23575592041016, -35.25102996826172, -86.4714126586914, 28.09282684326172, 25.80234718322754, 29.826351165771484, -45.39167404174805, 32.79560470581055, 84.94664764404297, -66.3899917602539, -41.886070251464844, -53.874393463134766, -2.2802958488464355, 27.39785194...
[C:5]([C@:6]([C:7](=[C:8]([H:20])[H:21])[H:19])([F:23])[Cl:25])([H:16])([H:17])[H:18].[C@:1]([C:2]([H:11])([H:12])[Cl:24])([C:3](=[C:4]([H:14])[H:15])[H:13])([H:10])[O:22][H:9]
[ 1.7679669857025146, 0.6951630115509033, -0.4528680145740509, 2.644906997680664, -0.6013550162315369, -0.7595199942588806, 1.1556880474090576, 0.6711000204086304, 0.9081540107727051, -0.11319500207901001, 1.03016996383667, 1.2823920249938965, -1.5652949810028076, -0.9633089900016785, 0.93...
[ -883440.6875 ]
[ 17.271728515625, -102.13072967529297, 50.6171875, -77.68254089355469, -31.98487091064453, -6.999127388000488, -5.735145092010498, 67.54899597167969, 77.48826599121094, 81.83596801757812, 29.024154663085938, 73.48431396484375, -27.753406524658203, -25.571435928344727, 26.374126434326172, ...
[C:5]([C:6]([H:17])([H:18])[O:22][C:7](=[C:8]([H:20])[H:21])[H:19])([H:15])([H:16])[Cl:25].[C@@:1]([C:2]([C:3](=[C:4]([H:13])[H:14])[H:12])([H:10])[H:11])([H:9])([F:23])[Cl:24]
[ 1.2201119661331177, -0.6499500274658203, 0.07545600086450577, 1.1382369995117188, 0.8487399816513062, -0.1504250019788742, 2.3027520179748535, 1.394737958908081, -0.9263489842414856, 3.034730911254883, 2.431209087371826, -0.5360530018806458, -2.7002530097961426, -1.2860469818115234, -0.5...
[ -883562.625 ]
[ 7.335788726806641, 12.110390663146973, 11.266749382019043, 2.9647090435028076, -0.6264917850494385, 0.7889136672019958, 0.7569226026535034, 3.5782718658447266, 0.5908685326576233, -1.1168062686920166, -1.46083664894104, -0.7491483688354492, -4.840744495391846, 2.0217490196228027, -0.8638...
[C:1](\[C:2]([H:8])([H:9])[F:15])([H:7])=[N:14]\[N:13]([H:5])[H:6].[C:3]([C:4]([F:16])([F:17])[Cl:18])([H:10])([H:11])[H:12]
[ 2.4438610076904297, -0.8636490106582642, -0.8111860156059265, 3.056572914123535, 0.5057889819145203, -0.8151980042457581, -0.8913339972496033, 0.17035700380802155, 1.1842700242996216, -1.7764040231704712, 0.4331519901752472, -0.0035200000274926424, 1.0112570524215698, -1.0182499885559082, ...
[ -644096.5 ]
[ -3.9300339221954346, -4.009517192840576, 0.7077893018722534, -2.455094337463379, -0.5612253546714783, -3.58463978767395, -40.267982482910156, 2.7712316513061523, -1.2145901918411255, -0.43615445494651794, -5.133202075958252, 13.911510467529297, 11.76012897491455, 1.7326090335845947, 0.86...
[C:1]([C:2](=[C:3]([Cl:24])[Cl:25])[H:12])([H:10])([H:11])[O:22][H:9].[C:4]([C:5](/[C:6](=[C:7](/[C:8]([H:20])([H:21])[F:23])[H:19])[H:18])([H:16])[H:17])([H:13])([H:14])[H:15]
[ 0.7994959950447083, 1.2321200370788574, -0.13194100558757782, 2.281471014022827, 0.8383989930152893, -0.3103660047054291, 2.7846360206604004, -0.3941130042076111, -0.13051599264144897, -5.80387020111084, -1.1507389545440674, -0.20329299569129944, -4.603926181793213, -1.124608039855957, 0...
[ -883433.1875 ]
[ 162.70394897460938, -58.95309829711914, -24.524127960205078, 16.418785095214844, -5.188966751098633, 21.103271484375, 15.782205581665039, 64.40467071533203, -8.74815559387207, -70.84444427490234, 38.967342376708984, -50.167388916015625, 38.12181091308594, -46.03759765625, -29.98566627502...
[C:1](\[C:2]([H:8])([H:9])[F:15])([N:13]([H:5])[H:6])=[N:14]\[H:7].[C:3]([C:4]([F:16])([F:17])[Cl:18])([H:10])([H:11])[H:12]
[ 2.181149959564209, 0.29178398847579956, -0.31829699873924255, 3.175049066543579, -0.78814297914505, 0.14185500144958496, -1.8579679727554321, -1.2551989555358887, -1.0040169954299927, -1.8821669816970825, -0.31599199771881104, 0.14572499692440033, 2.253148078918457, 2.3691890239715576, -...
[ -644112.5625 ]
[ -49.71435546875, -15.779802322387695, 35.64987564086914, -110.79167938232422, -59.1812858581543, -26.879730224609375, 28.315185546875, 0.8022992610931396, -13.577027320861816, -18.880111694335938, 14.736286163330078, 12.179165840148926, 9.747910499572754, -16.2169246673584, 13.7521591186...
[C:1]([C:2]([C@@:3]1([H:12])[C:4]([H:13])([H:14])[S:22]1)([H:10])[H:11])([H:9])([Cl:24])[Cl:25].[C:5]1([H:15])([H:16])[C@:8]2([H:20])[C@@:7]([H:19])([C:6]([H:17])([H:18])[S:23]1)[O:21]2
[ 0.7056490182876587, 0.49063000082969666, 0.9272199869155884, 2.104038953781128, 1.0369629859924316, 0.6679949760437012, 2.8071370124816895, 0.4931910037994385, -0.5548610091209412, 4.2567338943481445, 0.7715539932250977, -0.7244920134544373, -4.036421775817871, 0.045889001339673996, 0.14...
[ -1319947.125 ]
[ 12.416337013244629, 10.859908103942871, 10.743038177490234, 0.008709855377674103, 0.9752452969551086, -2.9135444164276123, -1.9738144874572754, 1.7052581310272217, 0.0692768543958664, 1.427864909172058, 3.7616770267486572, -1.0134679079055786, 5.9678778648376465, 6.427523612976074, 0.894...
[C:1]([C@:2]1([H:12])[O:21][C:4]([H:14])=[C:3]([H:13])[S:22]1)([H:9])([H:10])[H:11].[C:5](/[C:6](=[C:7](/[C:8]([H:20])([Cl:24])[Cl:25])[H:19])[H:18])([H:16])([H:17])[S:23][H:15]
[ 4.075944900512695, -1.5021790266036987, -0.33523398637771606, 4.309054851531982, -0.1556670069694519, 0.3242639899253845, 2.24794602394104, 1.2790210247039795, 0.3231619894504547, 2.4156219959259033, 0.5473880171775818, 1.4207040071487427, 0.2807770073413849, -0.5921249985694885, 0.30062...
[ -1320233.125 ]
[ -0.30719879269599915, -0.5991313457489014, 2.272533416748047, 5.261305332183838, -3.0239953994750977, -4.45787239074707, 41.41111373901367, 25.1481990814209, 7.994408130645752, 36.59954071044922, 23.46434783935547, 12.652548789978027, -37.429779052734375, -10.29218864440918, -3.922105550...
[C:1]([C:2]([C:3]([H:11])=[S:22])([C:4]([H:12])=[S:23])[H:10])([H:9])=[O:21].[C:5]([C:6]([C:7]([H:17])([H:18])[H:19])([C:8]([H:20])([Cl:24])[Cl:25])[H:16])([H:13])([H:14])[H:15]
[ 2.2991790771484375, 1.7304110527038574, 0.38043299317359924, 2.592392921447754, 0.2191780060529709, 0.5172759890556335, 1.334812045097351, -0.5946900248527527, 0.3534890115261078, 3.763370990753174, -0.1809850037097931, -0.3376300036907196, -4.762012958526611, 1.0373369455337524, -0.7903...
[ -1320241.25 ]
[ -5.736428260803223, 0.858890175819397, 1.8805627822875977, 0.7691567540168762, -1.8404251337051392, -1.2634140253067017, 22.4555721282959, -0.5578552484512329, 11.737649917602539, 4.258640289306641, 2.220210313796997, -0.39047545194625854, -1.334519386291504, 1.0469317436218262, 0.115793...
[C:1]([C@:2]([H:10])([F:16])[Cl:17])([H:8])([H:9])[F:15].[C:3](/[C:4](=[C:5](/[H:13])[Cl:19])[C:6]#[C:7][H:14])([H:11])([H:12])[Cl:18]
[ 1.835584044456482, -1.1372929811477661, -0.23468300700187683, 3.212369918823242, -0.5020920038223267, -0.2371309995651245, -1.2416729927062988, -0.6192420125007629, -0.5000979900360107, -1.8720639944076538, 0.07979100197553635, 0.670868992805481, -2.0244131088256836, 1.4053980112075806, ...
[ -1161601.625 ]
[ 11.726322174072266, -4.521042346954346, 6.232879161834717, -1.791398525238037, 3.5601489543914795, -3.9998714923858643, -16.676488876342773, 8.079103469848633, 4.678964138031006, -2.614705801010132, 1.9654117822647095, -0.6630933284759521, 0.2238486260175705, -3.597031593322754, 1.343405...
[C:1]([C@:2]([C:3]([H:13])([H:14])[Cl:25])([H:12])[Cl:24])([H:10])([H:11])[O:21][H:9].[C:4]1([H:15])([H:16])[C@:5]2([H:17])[C@:8]3([H:20])[C@:7]([H:19])([C@@:6]1([H:18])[S:22]2)[S:23]3
[ 2.3104500770568848, -1.374446988105774, 0.04641199856996536, 3.3293418884277344, -0.42940500378608704, -0.5757489800453186, 2.7374839782714844, 0.8976179957389832, -1.0191229581832886, -1.7660290002822876, -0.9594640135765076, 1.4070489406585693, -1.9333800077438354, 0.5073210000991821, ...
[ -1320257.375 ]
[ 5.084186553955078, 0.6632107496261597, 2.1228604316711426, -2.643521308898926, -0.17770476639270782, -2.21024227142334, 1.9838868379592896, -2.369192123413086, -4.194915294647217, -1.1934019327163696, -1.2909843921661377, 2.057436227798462, 1.7005289793014526, 3.531414270401001, 1.494302...
[C:1]([C@:2]1([F:23])[C:3]([H:12])([H:13])[C@:4]1([H:14])[F:24])([H:9])([H:10])[H:11].[C:5]([C@@:6]1([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[O:22]1)([H:15])([H:16])[F:25]
[ -3.02622389793396, 0.24845300614833832, 1.660025954246521, -3.7221860885620117, 0.4704749882221222, 0.2227649986743927, -4.994610786437988, -0.027473000809550285, -0.21394400298595428, -3.6571359634399414, -0.6070299744606018, -0.6976760029792786, 4.566865921020508, -0.3486019968986511, ...
[ -431272.6875 ]
[ 22.22020149230957, -10.868488311767578, -26.21737289428711, 21.493946075439453, 87.18224334716797, 72.63414001464844, -27.84657096862793, 8.87397575378418, -97.21612548828125, -28.06052589416504, -61.14019775390625, -21.902902603149414, -27.672779083251953, -40.63029098510742, -27.196273...
[C:1](/[C:2](=[C:3](\[C:4]([H:13])([H:14])[F:24])[H:12])[F:23])([H:9])([H:10])[H:11].[C:5]([C@@:6]1([H:17])[C:7]([H:18])([H:19])[C:8]([H:20])([H:21])[O:22]1)([H:15])([H:16])[F:25]
[ -4.2719621658325195, -0.6731230020523071, -0.6613829731941223, -3.390631914138794, 0.2980929911136627, 0.048962000757455826, -2.1726739406585693, 0.1590079963207245, 0.5601450204849243, -1.3636610507965088, -1.0942219495773315, 0.540378987789154, 2.0970780849456787, -1.2631200551986694, ...
[ -431319.75 ]
[ 0.05353863537311554, 0.08045677095651627, -0.5470773577690125, 2.416630983352661, -5.360110282897949, -0.7701871991157532, -1.4239457845687866, 2.431255578994751, -1.189100980758667, -21.949607849121094, -6.39618444442749, 7.0063395500183105, -2.8445215225219727, 0.3674966096878052, -2.1...