PC-Compounds ::= { { id { id cid 20230341 }, 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 }, element { o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 11, 13, 13, 18, 36, 5, 6, 19, 20, 7, 21, 22, 8, 10, 9, 23, 24, 11, 12, 14, 25, 26, 13, 15, 16, 17, 27, 28, 29, 30, 31, 32, 33, 18, 34, 18, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 23179, 10, -4 }, { 15897, 10, -4 }, { 39654, 10, -4 }, { -16025, 10, -4 }, { -25425, 10, -4 }, { -2722, 10, -4 }, { -39239, 10, -4 }, { 8005, 10, -4 }, { -48369, 10, -4 }, { -197, 10, -4 }, { 20598, 10, -4 }, { 6305, 10, -4 }, { 13362, 10, -4 }, { -62231, 10, -4 }, { -10357, 10, -4 }, { 31282, 10, -4 }, { 16897, 10, -4 }, { 29388, 10, -4 }, { -20912, 10, -4 }, { -14859, 10, -4 }, { -20947, 10, -4 }, { -26682, 10, -4 }, { -38158, 10, -4 }, { -43801, 10, -4 }, { -4398, 10, -3 }, { -49277, 10, -4 }, { -3216, 10, -4 }, { -67029, 10, -4 }, { -68584, 10, -4 }, { -61724, 10, -4 }, { -10243, 10, -4 }, { -20625, 10, -4 }, { -8053, 10, -4 }, { 40971, 10, -4 }, { 1521, 10, -3 }, { 36531, 10, -4 } }, y { { 14891, 10, -4 }, { 36377, 10, -4 }, { -29801, 10, -4 }, { 1908, 10, -4 }, { -2152, 10, -4 }, { 7002, 10, -4 }, { -6584, 10, -4 }, { -2995, 10, -4 }, { -10259, 10, -4 }, { 19998, 10, -4 }, { 1308, 10, -4 }, { -16782, 10, -4 }, { 24556, 10, -4 }, { -14267, 10, -4 }, { 311, 10, -2 }, { -748, 10, -3 }, { -25737, 10, -4 }, { -21083, 10, -4 }, { 9694, 10, -4 }, { -6243, 10, -4 }, { -10308, 10, -4 }, { 6258, 10, -4 }, { -15194, 10, -4 }, { 1512, 10, -4 }, { -18539, 10, -4 }, { -1741, 10, -4 }, { -21064, 10, -4 }, { -6064, 10, -4 }, { -16868, 10, -4 }, { -22957, 10, -4 }, { 3708, 10, -3 }, { 27572, 10, -4 }, { 37682, 10, -4 }, { -3722, 10, -4 }, { -36348, 10, -4 }, { -38809, 10, -4 } }, z { { 3658, 10, -4 }, { 4379, 10, -4 }, { 2976, 10, -4 }, { -959, 10, -3 }, { 1699, 10, -4 }, { -4622, 10, -4 }, { -3225, 10, -4 }, { -2802, 10, -4 }, { 8478, 10, -4 }, { -1965, 10, -4 }, { 127, 10, -3 }, { -4831, 10, -4 }, { 2264, 10, -4 }, { 3685, 10, -4 }, { -2805, 10, -4 }, { 3233, 10, -4 }, { -2909, 10, -4 }, { 1107, 10, -4 }, { -1559, 10, -3 }, { -1682, 10, -3 }, { 7513, 10, -4 }, { 8639, 10, -4 }, { -9929, 10, -4 }, { -905, 10, -3 }, { 14165, 10, -4 }, { 1532, 10, -3 }, { -781, 10, -3 }, { -1748, 10, -4 }, { 1221, 10, -3 }, { -2952, 10, -4 }, { 6378, 10, -4 }, { -3996, 10, -4 }, { -11247, 10, -4 }, { 6404, 10, -4 }, { -4561, 10, -4 }, { 1051, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0134B0C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 427344, 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 { 30472, 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 18339080372060153278", "10493431 412 17764022871371621137", "10967382 1 18339635745870092956", "114674 6 18187081784576831019", "12107183 9 18198072387518423163", "12553582 1 18341604902207379790", "12824470 246 17460589213093178082", "13140716 1 17979906435109531408", "13533116 47 18337961198910600251", "13911852 28 18338514123930804671", "13955234 65 18267868457309038033", "14252887 29 18187648063403563241", "14787075 74 18186523219853434058", "14790565 3 18049449432722278756", "15042514 8 17834395622673994826", "15475509 84 18059303058952281961", "15885798 251 18336268951314109691", "16945 1 18268411568856277316", "19591789 44 17905047302708009492", "20510252 161 16760834565912092720", "20645477 70 18263071262618671871", "20871998 22 18410008814795065245", "21041028 32 18341047415425549637", "21197605 99 17832714848102353963", "221490 88 18337105670455805749", "2334 1 17618205652681542604", "23419403 2 18115283636300772324", "2748010 2 18125698133673168484", "3091708 16 9213196623807592144", "31174 14 18409443717447497981", "33824 294 18265897037207903689", "3421961 26 18410012160975411675", "458136 41 18192715776287853381", "5104073 3 18053368908955947986", "54173680 148 17834956373862506540", "58807428 26 17981585367969586424", "6443956 14 18408324376309222133", "7364860 26 18339926029682276797", "77188 2 18410576141468107628", "8272917 22 18268999842073804917", "8809292 202 17834108646239745446", "9709674 26 17479445743252299630", "9999458 23 18194688283084324124" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 834, 10, -2 }, { 385, 10, -2 }, { 78, 10, -2 }, { 1524, 10, -2 }, { 228, 10, -2 }, { 4, 10, -2 }, { -754, 10, -2 }, { -214, 10, -2 }, { -344, 10, -2 }, { -26, 10, -2 }, { 27, 10, -2 }, { -2, 10, -2 }, { 51, 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 { 738862, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1999, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 6, 10, 13, 3, 8, 12, 2, 11, 5, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 -0.12", "11 0.08", "12 -0.15", "13 0.71", "15 0.14", "16 -0.15", "17 -0.15", "18 0.08", "2 -0.57", "27 0.15", "3 -0.53", "34 0.15", "35 0.15", "36 0.45", "4 0.14", "6 -0.17", "8 0.03" } }, { 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 { 4, 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 { "6", "1 14 hydrophobe", "1 2 acceptor", "1 3 donor", "4 4 5 7 9 hydrophobe", "6 1 6 8 10 11 13 rings", "6 8 11 12 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }