PC-Compound ::= { id { id cid 70914 }, 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 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 13, 13, 13 }, aid2 { 10, 23, 10, 12, 24, 11, 12, 7, 11, 19, 8, 10, 14, 9, 15, 16, 12, 17, 18, 13, 20, 21, 22 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 10, below 14, 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 }, conformers { { x { { -2115, 10, -4 }, { -11824, 10, -4 }, { 37412, 10, -4 }, { -24781, 10, -4 }, { 33135, 10, -4 }, { -15154, 10, -4 }, { -7489, 10, -4 }, { 6499, 10, -4 }, { 15767, 10, -4 }, { -7404, 10, -4 }, { -2318, 10, -3 }, { 29397, 10, -4 }, { -30262, 10, -4 }, { -13007, 10, -4 }, { 11451, 10, -4 }, { 5477, 10, -4 }, { 1731, 10, -3 }, { 11171, 10, -4 }, { -14481, 10, -4 }, { -35016, 10, -4 }, { -37914, 10, -4 }, { -23125, 10, -4 }, { -2212, 10, -4 }, { 46318, 10, -4 } }, y { { 2876, 10, -3 }, { 22965, 10, -4 }, { -7158, 10, -4 }, { -16494, 10, -4 }, { -10392, 10, -4 }, { -2555, 10, -4 }, { 5741, 10, -4 }, { 105, 10, -4 }, { -1075, 10, -4 }, { 19775, 10, -4 }, { -1301, 10, -3 }, { -68, 10, -2 }, { -19863, 10, -4 }, { 6234, 10, -4 }, { 6385, 10, -4 }, { -9825, 10, -4 }, { 8839, 10, -4 }, { -7585, 10, -4 }, { -719, 10, -4 }, { -29028, 10, -4 }, { -13202, 10, -4 }, { -22474, 10, -4 }, { 3787, 10, -3 }, { -10695, 10, -4 } }, z { { 8156, 10, -4 }, { -11523, 10, -4 }, { -11964, 10, -4 }, { 12169, 10, -4 }, { 10081, 10, -4 }, { -3807, 10, -4 }, { 5142, 10, -4 }, { 7923, 10, -4 }, { -4244, 10, -4 }, { -56, 10, -3 }, { 501, 10, -4 }, { -997, 10, -4 }, { -10877, 10, -4 }, { 14618, 10, -4 }, { 15446, 10, -4 }, { 12499, 10, -4 }, { -8644, 10, -4 }, { -11762, 10, -4 }, { -13782, 10, -4 }, { -7276, 10, -4 }, { -14957, 10, -4 }, { -18744, 10, -4 }, { 4519, 10, -4 }, { -9867, 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 "0001150200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 16391, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40716, 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 { "1 1 16966604867982380229", "12138202 97 18122059806245797716", "12716758 59 17982166717335549850", "12932764 1 18263372395570804744", "18534176 82 18199183984398471876", "20281407 28 18202847660116129726", "20361792 2 18340487884403538287", "20645477 70 17763728185735060223", "20711985 327 18058457658525950575", "20711985 344 18336252458344352569", "20871998 184 18270410381905150207", "20871998 22 18268419312407719577", "21061003 4 17275105020423382474", "21524375 3 17539686898257947576", "23557571 272 18342168947920546408", "23598294 1 18337959982580072906", "7364860 26 17767120178662714681", "7615 1 17676771968637474262", "81228 2 18337956684018874129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23321, 10, -2 }, { 518, 10, -2 }, { 261, 10, -2 }, { 115, 10, -2 }, { 32, 10, -1 }, { 212, 10, -2 }, { -3, 10, -2 }, { -467, 10, -2 }, { -85, 10, -2 }, { -152, 10, -2 }, { -14, 10, -2 }, { -4, 10, -2 }, { -15, 10, -2 }, { 8, 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 { 44907, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1408, 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, 37, 43, 39, 62, 50, 19, 54, 20, 44, 12, 42, 48, 57, 41, 30, 51, 45, 9, 5, 56, 22, 21, 32, 13, 25, 31, 47, 10, 16, 8, 28, 53, 15, 6, 27, 61, 33, 52, 34, 49, 59, 18, 55, 46, 58, 3, 4, 38, 29, 23, 11, 7, 14, 17, 40, 24, 36, 60, 26, 35, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "15", "1 -0.65", "10 0.66", "11 0.57", "12 0.66", "13 0.06", "19 0.37", "2 -0.57", "23 0.5", "24 0.5", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.73", "7 0.36", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 1 2 10 anion", "3 3 5 12 anion" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }