PC-Compounds ::= { { id { id cid 57090680 }, 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 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 15, 15 }, aid2 { 10, 12, 9, 24, 13, 25, 14, 6, 12, 14, 15, 14, 16, 16, 27, 28, 10, 11, 17, 13, 18, 12, 19, 20, 21, 22, 23, 16, 26 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 21, 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 }, conformers { { x { { 15871, 10, -4 }, { 14026, 10, -4 }, { 36792, 10, -4 }, { -19582, 10, -4 }, { -6185, 10, -4 }, { -4947, 10, -4 }, { -30129, 10, -4 }, { -3995, 10, -3 }, { 21268, 10, -4 }, { 26755, 10, -4 }, { 1159, 10, -3 }, { 6028, 10, -4 }, { 32205, 10, -4 }, { -1875, 10, -3 }, { -15741, 10, -4 }, { -2925, 10, -3 }, { 29138, 10, -4 }, { 3442, 10, -3 }, { 3825, 10, -4 }, { 17209, 10, -4 }, { 4342, 10, -4 }, { 24413, 10, -4 }, { 40527, 10, -4 }, { 10328, 10, -4 }, { 4025, 10, -3 }, { -15423, 10, -4 }, { -38815, 10, -4 }, { -49448, 10, -4 } }, y { { 3125, 10, -4 }, { -3893, 10, -4 }, { -14939, 10, -4 }, { 22791, 10, -4 }, { 4609, 10, -4 }, { -8662, 10, -4 }, { 3253, 10, -4 }, { -17635, 10, -4 }, { 6427, 10, -4 }, { 1904, 10, -4 }, { 17292, 10, -4 }, { 11983, 10, -4 }, { -12248, 10, -4 }, { 10782, 10, -4 }, { -15447, 10, -4 }, { -9342, 10, -4 }, { 9935, 10, -4 }, { 8948, 10, -4 }, { 19463, 10, -4 }, { 26507, 10, -4 }, { 20168, 10, -4 }, { -1959, 10, -3 }, { -13493, 10, -4 }, { -124, 10, -4 }, { -24027, 10, -4 }, { -26189, 10, -4 }, { -27477, 10, -4 }, { -14136, 10, -4 } }, z { { -10036, 10, -4 }, { 19357, 10, -4 }, { -14338, 10, -4 }, { -6629, 10, -4 }, { -2727, 10, -4 }, { 226, 10, -4 }, { -2125, 10, -4 }, { 2675, 10, -4 }, { 12782, 10, -4 }, { -688, 10, -4 }, { 8615, 10, -4 }, { -4524, 10, -4 }, { -1187, 10, -4 }, { -3955, 10, -4 }, { 1874, 10, -4 }, { 679, 10, -4 }, { 19519, 10, -4 }, { -4168, 10, -4 }, { 16016, 10, -4 }, { 6657, 10, -4 }, { -11601, 10, -4 }, { 1094, 10, -4 }, { 5807, 10, -4 }, { 27523, 10, -4 }, { -1436, 10, -3 }, { 4273, 10, -4 }, { 4863, 10, -4 }, { 2016, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0367227800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 418369, 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 { 55884, 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 { "10618630 7 18334292119269528191", "10922523 26 18342735212992432862", "12032990 46 18263085564764951763", "12932764 1 17418088870768263893", "13296908 3 18410005546235100308", "14252887 29 18193280917022502043", "15219456 202 18201993348360959168", "15848700 24 18266450091799489223", "16752209 62 18114168727737446455", "16945 1 18188759566137119201", "17804303 29 18412268315490335127", "19049666 15 18201148841652414328", "19422 9 17676769769181780114", "20510252 161 18411978079128773281", "20645477 70 18272359914990237015", "20715346 28 18200860838283248080", "20871999 31 18334868177547357900", "22802520 49 18271803484538642680", "232386 152 17969197019902957074", "23526113 38 17915168023604995628", "23559900 14 18125998266430970006", "2748010 2 18339908368566038524", "31174 14 17916863663550221649", "3286 77 17418095451069624355", "53748568 43 17241047583048929720", "7364860 26 18194123151393160468", "77492 1 16950842514136610076", "8030462 33 17240195538852128521" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28587, 10, -2 }, { 585, 10, -2 }, { 197, 10, -2 }, { 115, 10, -2 }, { 133, 10, -2 }, { 24, 10, -2 }, { -28, 10, -2 }, { -304, 10, -2 }, { 58, 10, -2 }, { 53, 10, -2 }, { 2, 10, -1 }, { -93, 10, -2 }, { -2, 10, -2 }, { 104, 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 { 600609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1594, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 14, 5, 11, 12, 7, 15, 8, 18, 16, 9, 2, 17, 4, 13, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "12 0.58", "13 0.28", "14 0.84", "15 0.39", "16 0.5", "2 -0.68", "24 0.4", "25 0.4", "26 0.06", "27 0.4", "28 0.4", "3 -0.68", "4 -0.57", "5 -0.3", "6 -0.51", "7 -0.66", "8 -0.85", "9 0.28" } }, { 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 { 3, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 11 12 rings", "6 5 6 7 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }