PC-Compounds ::= { { id { id cid 23674 }, 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 { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17 }, aid2 { 3, 4, 5, 8, 10, 15, 28, 9, 16, 8, 9, 13, 11, 10, 12, 12, 18, 19, 14, 20, 16, 21, 17, 22, 23, 24, 25, 26, 27 }, order { single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, 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 }, conformers { { x { { 29724, 10, -4 }, { -28782, 10, -4 }, { 35985, 10, -4 }, { 33283, 10, -4 }, { 33088, 10, -4 }, { -15662, 10, -4 }, { 5333, 10, -4 }, { 12318, 10, -4 }, { -8666, 10, -4 }, { -15223, 10, -4 }, { 5505, 10, -4 }, { -8282, 10, -4 }, { 1194, 10, -3 }, { 4757, 10, -4 }, { -36329, 10, -4 }, { -8906, 10, -4 }, { -50081, 10, -4 }, { 10548, 10, -4 }, { -13518, 10, -4 }, { 22678, 10, -4 }, { 9708, 10, -4 }, { -31426, 10, -4 }, { -37245, 10, -4 }, { -15038, 10, -4 }, { -56202, 10, -4 }, { -55201, 10, -4 }, { -49317, 10, -4 }, { 33676, 10, -4 } }, y { { -7429, 10, -4 }, { -6578, 10, -4 }, { -1426, 10, -4 }, { -21499, 10, -4 }, { 1611, 10, -4 }, { 17431, 10, -4 }, { 5757, 10, -4 }, { -6436, 10, -4 }, { 5928, 10, -4 }, { -6255, 10, -4 }, { -18472, 10, -4 }, { -18379, 10, -4 }, { 18019, 10, -4 }, { 29888, 10, -4 }, { -13721, 10, -4 }, { 29051, 10, -4 }, { -7492, 10, -4 }, { -28083, 10, -4 }, { -27809, 10, -4 }, { 19035, 10, -4 }, { 39469, 10, -4 }, { -13397, 10, -4 }, { -24172, 10, -4 }, { 38, 10, -1 }, { -12819, 10, -4 }, { -7675, 10, -4 }, { 3013, 10, -4 }, { -6391, 10, -4 } }, z { { -2061, 10, -4 }, { 5191, 10, -4 }, { 11766, 10, -4 }, { -2648, 10, -4 }, { -1291, 10, -3 }, { 2123, 10, -4 }, { 21, 10, -3 }, { 67, 10, -4 }, { 1939, 10, -4 }, { 3478, 10, -4 }, { 1629, 10, -4 }, { 3336, 10, -4 }, { -1341, 10, -4 }, { -1155, 10, -4 }, { -4547, 10, -4 }, { 592, 10, -4 }, { -5669, 10, -4 }, { 1625, 10, -4 }, { 4656, 10, -4 }, { -2249, 10, -4 }, { -2229, 10, -4 }, { -14358, 10, -4 }, { -1397, 10, -4 }, { 849, 10, -4 }, { -13001, 10, -4 }, { 4009, 10, -4 }, { -8665, 10, -4 }, { 19967, 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 "00005C7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 491159, 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 { 40691, 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 { "10906281 52 18264500635887034312", "10967382 1 18266463281195610112", "10989021 7 18411983593571180577", "11132069 177 18339361842583199608", "11206711 2 18335708212862748645", "11471102 20 18337387253360554199", "11578080 2 17560216095220344761", "11680986 33 18122349248302361841", "116883 192 18412544288862008925", "12553582 1 18338251430286397082", "13140716 1 18121784086514922154", "13583140 156 14404623130313038195", "14911166 2 18336551611248490327", "15848700 24 18341889718594332135", "16752209 62 18334577893344984754", "16945 1 18337963379862345410", "17357779 13 18339063935388655781", "193761 8 17761213211187836843", "20510252 161 18341331085515579784", "20645477 70 18265889349591399519", "20671657 53 18412827997326994127", "21029758 11 18411699910912636521", "21296965 67 18412259532377056269", "21501502 16 18193565467222299898", "21524375 3 17253158527482612312", "221357 26 18336812144935025765", "221490 88 18048319135396224155", "22802520 49 17913493441626283774", "2334 1 18337678490333912858", "23402539 116 18341605988744324182", "23419403 2 17827319398151309604", "23557571 272 18200877279850515326", "23559900 14 18338519750495380028", "25 1 18048029968005888269", "2748010 2 18195253212990995758", "3071541 12 18122629615594585529", "3071541 158 18189053247553193213", "34934 24 18266737077008107390", "537710 114 18333736844222126950", "7364860 26 18125160690950249881", "81228 2 18337681806043306448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32524, 10, -2 }, { 628, 10, -2 }, { 299, 10, -2 }, { 81, 10, -2 }, { 417, 10, -2 }, { 226, 10, -2 }, { 4, 10, -2 }, { -375, 10, -2 }, { 114, 10, -2 }, { -39, 10, -2 }, { 1, 10, -2 }, { -3, 10, -1 }, { -7, 10, -2 }, { -14, 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 { 688933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1833, 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 "2010.05.05" }, value ivec { 1, 9, 8, 5, 2, 7, 6, 4, 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 { "21", "1 1.49", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.28", "16 0.16", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "24 0.15", "28 0.5", "3 -0.68", "4 -0.65", "5 -0.65", "6 -0.62", "8 -0.01", "9 0.31" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "4 1 3 4 5 anion", "6 6 7 9 13 14 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 17, 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 1 } } }