PC-Compounds ::= { { id { id cid 70870797 }, 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 }, element { f, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 12, 4, 5, 4, 7, 9, 10, 6, 11, 15, 17, 18, 8, 19, 12, 16, 14, 20, 13, 21, 13, 22, 14, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { -47439, 10, -4 }, { 15205, 10, -4 }, { -6647, 10, -4 }, { 7641, 10, -4 }, { 28603, 10, -4 }, { 37003, 10, -4 }, { -12673, 10, -4 }, { -26448, 10, -4 }, { -14397, 10, -4 }, { 12818, 10, -4 }, { 34762, 10, -4 }, { -34196, 10, -4 }, { 26647, 10, -4 }, { -2817, 10, -3 }, { 40152, 10, -4 }, { -32861, 10, -4 }, { 31735, 10, -4 }, { 46339, 10, -4 }, { -6669, 10, -4 }, { -989, 10, -3 }, { 6456, 10, -4 }, { 4556, 10, -3 }, { 31092, 10, -4 }, { -34205, 10, -4 }, { 45751, 10, -4 }, { 46183, 10, -4 }, { 30972, 10, -4 }, { -38645, 10, -4 }, { -39536, 10, -4 }, { -25448, 10, -4 } }, y { { 1104, 10, -4 }, { 356, 10, -3 }, { -4226, 10, -4 }, { -6124, 10, -4 }, { 2064, 10, -4 }, { 1272, 10, -3 }, { 7146, 10, -4 }, { 8976, 10, -4 }, { -13766, 10, -4 }, { -17174, 10, -4 }, { -8604, 10, -4 }, { -565, 10, -4 }, { -18363, 10, -4 }, { -11936, 10, -4 }, { 24037, 10, -4 }, { 21152, 10, -4 }, { 16856, 10, -4 }, { 845, 10, -3 }, { 14588, 10, -4 }, { -22673, 10, -4 }, { -24749, 10, -4 }, { -9437, 10, -4 }, { -26872, 10, -4 }, { -19355, 10, -4 }, { 20356, 10, -4 }, { 31718, 10, -4 }, { 28745, 10, -4 }, { 18505, 10, -4 }, { 25804, 10, -4 }, { 28687, 10, -4 } }, z { { 3809, 10, -4 }, { 4535, 10, -4 }, { 158, 10, -4 }, { -1101, 10, -4 }, { 3527, 10, -4 }, { 9738, 10, -4 }, { -5222, 10, -4 }, { -4009, 10, -4 }, { 6754, 10, -4 }, { -7665, 10, -4 }, { -2818, 10, -4 }, { 2587, 10, -4 }, { -8496, 10, -4 }, { 7969, 10, -4 }, { -5, 10, -4 }, { -9761, 10, -4 }, { 18427, 10, -4 }, { 13595, 10, -4 }, { -10417, 10, -4 }, { 11069, 10, -4 }, { -12129, 10, -4 }, { -3432, 10, -4 }, { -13571, 10, -4 }, { 13115, 10, -4 }, { -8668, 10, -4 }, { 4938, 10, -4 }, { -3684, 10, -4 }, { -1867, 10, -3 }, { -243, 10, -3 }, { -12628, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0439670D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 405463, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20297, 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 { "10608611 8 18409728434998091860", "10646746 165 18259983743219519616", "11031198 65 18060418032139828628", "11132069 177 18187646929268400805", "11471102 20 18130790044909073578", "11543360 7 17774420721360211765", "11615756 256 18341056237309987864", "11615757 297 17561368378467382898", "11759241 127 18339635750027858735", "12236239 1 15769774624086545534", "12403259 415 18334860472323521485", "13081056 2 18410013221542215757", "13134695 92 17346026750531001818", "13583140 156 17387665345858097880", "14026960 21 18192714664218345028", "14415576 193 18413672413693675636", "15219456 202 18411982446762087022", "15279308 16 18408602590973147514", "15342168 16 18271248338451328813", "15375358 24 18335416876662153587", "16945 1 17822302266669726123", "18175812 5 18410295813178976478", "18186145 218 18269277867616744395", "19049666 15 18265336092682670555", "19786989 88 17775570827196546766", "200 152 17346031169556697863", "20279233 1 18410014316574513315", "20510252 161 18408604730368352297", "20645477 56 18261114032904854661", "20645477 70 17917433081835427038", "20671657 53 17771358474087407534", "21486144 27 18410007693739893165", "21639500 275 17703780436180277920", "22854114 111 18273214205544474478", "22854114 59 18342176691160791227", "22943178 12 18409732833023666311", "23402539 116 18187634852110878679", "23557571 272 18187090533076552837", "23559900 14 18265330616989953110", "2748010 2 18410018714647268414", "449060 50 18412829113844430697", "495365 180 18057584513054389210", "5104073 3 18408326562236586539", "5281201 14 18270686359297400476", "6049 1 18338252478342650886", "633830 44 18268421344228145485", "69090 78 18341891883812191967", "77492 1 15841549639393889287", "7808743 9 17834675277439900400", "90316 7 16660352654353577421", "9709674 26 18410858741599759767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31702, 10, -2 }, { 821, 10, -2 }, { 218, 10, -2 }, { 95, 10, -2 }, { 92, 10, -2 }, { 68, 10, -2 }, { 2, 10, -2 }, { 336, 10, -2 }, { -67, 10, -2 }, { -122, 10, -2 }, { 39, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 154, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 680259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1774, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 2, 6, 8, 5, 4, 1, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.19", "13 -0.15", "14 -0.15", "16 0.14", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "4 0.31", "5 0.17", "6 0.14", "7 -0.15", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 15 hydrophobe", "1 2 acceptor", "6 2 4 5 10 11 13 rings", "6 3 7 8 9 12 14 rings" } } }, count { heavy-atom 16, 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 2 } } }