PC-Compounds ::= { { id { id cid 49837968 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { s, f, f, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 14, 16, 18, 27, 12, 13, 22, 10, 16, 16, 38, 39, 19, 22, 40, 23, 26, 11, 12, 15, 13, 14, 28, 29, 30, 31, 32, 33, 34, 17, 18, 19, 35, 20, 21, 21, 36, 37, 23, 24, 25, 41, 27, 42, 27, 43 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 6, top 12, bottom 11, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 14, below 28, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 26361, 10, -4 }, { 34237, 10, -4 }, { -73402, 10, -4 }, { 46951, 10, -4 }, { -30403, 10, -4 }, { 4162, 10, -3 }, { 48237, 10, -4 }, { -16768, 10, -4 }, { -38975, 10, -4 }, { 32009, 10, -4 }, { 29493, 10, -4 }, { 39678, 10, -4 }, { 42505, 10, -4 }, { 25812, 10, -4 }, { 20005, 10, -4 }, { 3986, 10, -3 }, { 712, 10, -3 }, { 21893, 10, -4 }, { -3879, 10, -4 }, { 10895, 10, -4 }, { -1989, 10, -4 }, { -28902, 10, -4 }, { -41098, 10, -4 }, { -53638, 10, -4 }, { -64712, 10, -4 }, { -49977, 10, -4 }, { -62932, 10, -4 }, { 2171, 10, -3 }, { 46802, 10, -4 }, { 32906, 10, -4 }, { 4112, 10, -3 }, { 50365, 10, -4 }, { 32282, 10, -4 }, { 15612, 10, -4 }, { 5283, 10, -4 }, { 12385, 10, -4 }, { -9973, 10, -4 }, { 4653, 10, -3 }, { 56395, 10, -4 }, { -17336, 10, -4 }, { -55057, 10, -4 }, { -74711, 10, -4 }, { -48053, 10, -4 } }, y { { 18862, 10, -4 }, { -26001, 10, -4 }, { 21519, 10, -4 }, { 9228, 10, -4 }, { -23618, 10, -4 }, { 1091, 10, -4 }, { 7094, 10, -4 }, { -4769, 10, -4 }, { 10088, 10, -4 }, { 2126, 10, -4 }, { 16869, 10, -4 }, { -2177, 10, -4 }, { 20817, 10, -4 }, { 2636, 10, -3 }, { -7065, 10, -4 }, { 7846, 10, -4 }, { -1728, 10, -4 }, { -2078, 10, -3 }, { -10105, 10, -4 }, { -29157, 10, -4 }, { -2382, 10, -3 }, { -11567, 10, -4 }, { -3092, 10, -4 }, { -8774, 10, -4 }, { -392, 10, -4 }, { 17923, 10, -4 }, { 13224, 10, -4 }, { 1758, 10, -3 }, { -10314, 10, -4 }, { -5245, 10, -4 }, { 29079, 10, -4 }, { 23624, 10, -4 }, { 352, 10, -2 }, { 30078, 10, -4 }, { 8875, 10, -4 }, { -39833, 10, -4 }, { -30951, 10, -4 }, { 12537, 10, -4 }, { 107, 10, -3 }, { 5304, 10, -4 }, { -1939, 10, -3 }, { -4456, 10, -4 }, { 28461, 10, -4 } }, z { { -1956, 10, -3 }, { 1206, 10, -4 }, { 1523, 10, -4 }, { 2234, 10, -3 }, { -2787, 10, -4 }, { -6346, 10, -4 }, { -27989, 10, -4 }, { 635, 10, -4 }, { 168, 10, -3 }, { 4821, 10, -4 }, { 8293, 10, -4 }, { 17501, 10, -4 }, { 15225, 10, -4 }, { -3093, 10, -4 }, { 278, 10, -3 }, { -17199, 10, -4 }, { 2631, 10, -4 }, { 1073, 10, -4 }, { 777, 10, -4 }, { -783, 10, -4 }, { -932, 10, -4 }, { -1077, 10, -4 }, { -456, 10, -4 }, { -202, 10, -3 }, { -135, 10, -3 }, { 2271, 10, -4 }, { 835, 10, -4 }, { 16035, 10, -4 }, { 15772, 10, -4 }, { 25567, 10, -4 }, { 22264, 10, -4 }, { 8126, 10, -4 }, { -3121, 10, -4 }, { -1624, 10, -4 }, { 3968, 10, -4 }, { -2111, 10, -4 }, { -2421, 10, -4 }, { -36374, 10, -4 }, { -27908, 10, -4 }, { 1985, 10, -4 }, { -3728, 10, -4 }, { -2528, 10, -4 }, { 3991, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F8779000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859295, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50922, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17693939592470086006", "10483366 6 18116455708176873926", "10670039 82 18337403672472466260", "11069576 57 13182481940247573500", "11595378 159 15791727469341793973", "11720765 8 17703804583182949876", "11796584 16 9151184134147572711", "1200032 147 17459487687574010028", "12403259 118 18189329241972494051", "12422481 6 17969201413364798340", "12633257 1 17023172877247219786", "12925494 130 18049716318570661093", "13673619 4 14057264356720844090", "13878862 14 18189878843673715157", "13965767 371 18117256229545259784", "14251764 75 17315938820558142476", "14341114 328 17458062698728661027", "14347332 77 10519989241042105563", "14528608 73 18343300375429056983", "14840074 17 17458917023774818973", "15210252 30 18114194085214534268", "15238133 3 18259982712865296672", "15419009 47 15406153905504603544", "1601671 61 18260552238244823820", "17810953 82 18411134731823806913", "18222031 100 8430323454052026187", "20567600 9 18339936938756959461", "20715895 44 18342449352965117049", "20721686 146 17916012651059104384", "21968339 14 15410604930832586322", "22061861 79 16056886827468099965", "22149856 69 18341347643385094307", "22393880 68 18202286939308692727", "23559900 14 18199465455291906659", "245318 6 17896615066314660101", "312425 54 14418139509117465433", "34797466 226 17131833213858944743", "350125 39 18337952294894606690", "3680242 22 18334853892444219393", "38570 142 17169289198540629260", "465052 167 11747212424784208960", "474 4 18113340825314555923", "504579 68 18343014494174656079", "5104073 3 17386285518694393233", "513532 50 17988928864407578822", "58260988 521 11747480814304570716", "58260988 587 14346089637672776924", "59682541 52 15841557344966138701", "633830 44 18272083963077646974", "653340 110 18268142050984947769", "7970288 3 8645953077422332248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51329, 10, -2 }, { 1519, 10, -2 }, { 298, 10, -2 }, { 156, 10, -2 }, { 2683, 10, -2 }, { 78, 10, -2 }, { -45, 10, -2 }, { -88, 10, -1 }, { 51, 10, -2 }, { -56, 10, -2 }, { -11, 10, -2 }, { -377, 10, -2 }, { -88, 10, -2 }, { -58, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1116029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 40, 29, 9, 34, 20, 41, 33, 26, 15, 37, 31, 4, 42, 5, 22, 24, 35, 21, 39, 23, 10, 19, 17, 18, 30, 38, 6, 27, 16, 11, 1, 32, 14, 25, 36, 13, 7, 12, 28, 8, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.37", "10 0.39", "12 0.28", "13 0.28", "14 0.23", "15 -0.14", "16 0.64", "17 -0.15", "18 0.19", "19 0.12", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.54", "23 0.4", "24 -0.15", "25 -0.15", "26 0.16", "27 0.19", "3 -0.19", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.56", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.7", "7 -0.85", "8 -0.55", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "3 6 7 16 cation", "5 4 10 11 12 13 rings", "6 1 6 10 11 14 16 rings", "6 15 17 18 19 20 21 rings", "6 9 23 24 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }