PC-Compounds ::= { { id { id cid 70481005 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 16, 16 }, aid2 { 8, 15, 31, 15, 5, 8, 9, 6, 17, 18, 7, 19, 20, 10, 21, 22, 12, 13, 23, 24, 25, 26, 12, 13, 14, 27, 28, 15, 16, 29, 30 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -10076, 10, -4 }, { 3572, 10, -3 }, { 49533, 10, -4 }, { -13014, 10, -4 }, { -27028, 10, -4 }, { -36508, 10, -4 }, { -51227, 10, -4 }, { -5707, 10, -4 }, { -7306, 10, -4 }, { -60415, 10, -4 }, { 13949, 10, -4 }, { 8595, 10, -4 }, { 5497, 10, -4 }, { 27837, 10, -4 }, { 38866, 10, -4 }, { 31284, 10, -4 }, { -2887, 10, -3 }, { -28989, 10, -4 }, { -34736, 10, -4 }, { -34289, 10, -4 }, { -53064, 10, -4 }, { -53626, 10, -4 }, { -13673, 10, -4 }, { -59029, 10, -4 }, { -70879, 10, -4 }, { -58469, 10, -4 }, { 14336, 10, -4 }, { 9733, 10, -4 }, { 41641, 10, -4 }, { 23837, 10, -4 }, { 42968, 10, -4 } }, y { { 21798, 10, -4 }, { 8682, 10, -4 }, { 359, 10, -3 }, { 1952, 10, -4 }, { 4683, 10, -4 }, { -3205, 10, -4 }, { -159, 10, -4 }, { 11215, 10, -4 }, { -9726, 10, -4 }, { -77, 10, -2 }, { -3779, 10, -4 }, { 7654, 10, -4 }, { -12741, 10, -4 }, { -6721, 10, -4 }, { 2185, 10, -4 }, { -17728, 10, -4 }, { 2294, 10, -4 }, { 15406, 10, -4 }, { -13961, 10, -4 }, { -888, 10, -4 }, { 10598, 10, -4 }, { -2903, 10, -4 }, { -16354, 10, -4 }, { -18516, 10, -4 }, { -5401, 10, -4 }, { -4902, 10, -4 }, { 14789, 10, -4 }, { -21961, 10, -4 }, { -20156, 10, -4 }, { -24736, 10, -4 }, { 14578, 10, -4 } }, z { { -7251, 10, -4 }, { 12418, 10, -4 }, { -4835, 10, -4 }, { 4732, 10, -4 }, { 7682, 10, -4 }, { -129, 10, -3 }, { 1589, 10, -4 }, { -2757, 10, -4 }, { 9413, 10, -4 }, { -7897, 10, -4 }, { -68, 10, -3 }, { -5338, 10, -4 }, { 7006, 10, -4 }, { -3473, 10, -4 }, { 963, 10, -4 }, { -10281, 10, -4 }, { 18233, 10, -4 }, { 6519, 10, -4 }, { -63, 10, -4 }, { -11787, 10, -4 }, { 565, 10, -4 }, { 11925, 10, -4 }, { 15166, 10, -4 }, { -6928, 10, -4 }, { -5662, 10, -4 }, { -183, 10, -2 }, { -11179, 10, -4 }, { 10854, 10, -4 }, { -12452, 10, -4 }, { -13946, 10, -4 }, { 15406, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0433746D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 341365, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10354089 29 10519989283864937759", "10366900 7 18341059570647175760", "11089746 13 11458419176669319139", "11401426 45 18113617902313080451", "11806522 49 18413388752631248361", "12236239 1 18201443554498793275", "13862211 1 18259699004189243443", "14252887 29 18341621403692958315", "14576447 43 18409160035464726191", "14911166 2 18040438802151573603", "14943859 89 13406798835078723561", "15848700 24 18334579035753551213", "16945 1 17749969781422980690", "17834072 33 17703788137199057727", "187816 3 17821449062620427041", "19026448 5 17274550823339075251", "200 152 18060420200987517347", "20510252 161 18335707079139543160", "20645477 70 18129948871069238230", "21029758 11 18408044022140049801", "21256008 61 18411417328356485969", "212847 35 10737290138411437982", "22079108 93 16988551442606721762", "221490 88 17972047100525143155", "23402539 116 18334290993824689783", "23402655 69 18041269977645518485", "23557571 272 18411985719453547645", "23559900 14 18187093845203407762", "2748010 2 17898312724677658602", "2871803 45 18261393304252229487", "3286 77 17988364758907578754", "4072396 5 17530950385037355267", "69090 78 18343021090279304526", "7495541 125 16200425901405015515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30668, 10, -2 }, { 1055, 10, -2 }, { 147, 10, -2 }, { 1, 10, 0 }, { 931, 10, -2 }, { 13, 10, -2 }, { -7, 10, -2 }, { -17, 10, -1 }, { 189, 10, -2 }, { -45, 10, -2 }, { 27, 10, -2 }, { -12, 10, -2 }, { -8, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 625057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1786, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 99, 58, 77, 104, 34, 68, 93, 24, 12, 92, 79, 106, 7, 84, 62, 61, 97, 60, 45, 52, 94, 16, 80, 74, 64, 105, 40, 11, 56, 83, 98, 101, 41, 102, 100, 65, 96, 55, 26, 82, 59, 72, 3, 37, 71, 88, 53, 89, 78, 8, 43, 17, 57, 73, 47, 32, 4, 63, 87, 42, 103, 85, 75, 49, 81, 23, 39, 90, 86, 35, 66, 36, 27, 29, 21, 5, 76, 9, 51, 30, 67, 69, 13, 70, 6, 22, 91, 50, 33, 44, 48, 46, 14, 15, 31, 2, 54, 95, 28, 38, 10, 25, 19, 20 } } } } }, 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 -0.57", "12 -0.14", "13 -0.15", "14 0.01", "15 0.71", "16 -0.3", "2 -0.65", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.5", "4 -0.47", "5 0.3", "8 0.62", "9 -0.04" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 15 anion", "6 4 8 9 11 12 13 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 1 } } }