PC-Compounds ::= { { id { id cid 7029 }, 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, 32, 33, 34 }, element { o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 6, 3, 4, 5, 6, 7, 16, 8, 17, 18, 9, 19, 20, 10, 21, 22, 23, 24, 25, 26, 27, 28, 29, 11, 12, 13, 30, 14, 31, 15, 32, 15, 33, 34 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 6, bottom 7, below 16, parity any, 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, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -853, 10, -4 }, { 15729, 10, -4 }, { 12901, 10, -4 }, { 17022, 10, -4 }, { 27889, 10, -4 }, { -179, 10, -4 }, { 24235, 10, -4 }, { 19319, 10, -4 }, { 26774, 10, -4 }, { -1253, 10, -3 }, { -13895, 10, -4 }, { -22067, 10, -4 }, { -25439, 10, -4 }, { -33609, 10, -4 }, { -35294, 10, -4 }, { 11458, 10, -4 }, { 25336, 10, -4 }, { 7939, 10, -4 }, { 37111, 10, -4 }, { 2906, 10, -3 }, { 34001, 10, -4 }, { 22168, 10, -4 }, { 2517, 10, -3 }, { 12136, 10, -4 }, { 29451, 10, -4 }, { 18064, 10, -4 }, { 17269, 10, -4 }, { 2798, 10, -3 }, { 34732, 10, -4 }, { -6528, 10, -4 }, { -20861, 10, -4 }, { -26774, 10, -4 }, { -41279, 10, -4 }, { -44284, 10, -4 } }, y { { -24574, 10, -4 }, { 4184, 10, -4 }, { -5293, 10, -4 }, { -2828, 10, -4 }, { 11765, 10, -4 }, { -12338, 10, -4 }, { -15417, 10, -4 }, { 6741, 10, -4 }, { 19015, 10, -4 }, { -4254, 10, -4 }, { 7672, 10, -4 }, { -9046, 10, -4 }, { 15224, 10, -4 }, { -1493, 10, -4 }, { 10642, 10, -4 }, { -638, 10, -4 }, { -9951, 10, -4 }, { -8402, 10, -4 }, { 5873, 10, -4 }, { 19671, 10, -4 }, { -11032, 10, -4 }, { -22067, 10, -4 }, { -22158, 10, -4 }, { 15016, 10, -4 }, { 10885, 10, -4 }, { 1574, 10, -4 }, { 24385, 10, -4 }, { 12439, 10, -4 }, { 26519, 10, -4 }, { 11442, 10, -4 }, { -18442, 10, -4 }, { 24654, 10, -4 }, { -5052, 10, -4 }, { 1652, 10, -3 } }, z { { 3739, 10, -4 }, { -2447, 10, -4 }, { 8326, 10, -4 }, { -15215, 10, -4 }, { 476, 10, -4 }, { 489, 10, -3 }, { 9332, 10, -4 }, { -2646, 10, -3 }, { 13496, 10, -4 }, { 2668, 10, -4 }, { 9394, 10, -4 }, { -6015, 10, -4 }, { 7321, 10, -4 }, { -8088, 10, -4 }, { -1421, 10, -4 }, { 18122, 10, -4 }, { -15451, 10, -4 }, { -17723, 10, -4 }, { 4, 10, -4 }, { -7029, 10, -4 }, { 11523, 10, -4 }, { 17835, 10, -4 }, { 763, 10, -4 }, { -26343, 10, -4 }, { -26545, 10, -4 }, { -36048, 10, -4 }, { 14448, 10, -4 }, { 22162, 10, -4 }, { 14246, 10, -4 }, { 16392, 10, -4 }, { -11318, 10, -4 }, { 12542, 10, -4 }, { -14905, 10, -4 }, { -3031, 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 "00001B7500000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 41343, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "11640471 11 17605275292516803636", "12202030 40 15267051545859015559", "13299463 15 16199879465331542300", "13693222 7 18041287637670116871", "13764800 53 18189350098565480339", "14181834 199 18261107409923080210", "15775835 57 18408887317235060209", "16945 1 18046070624952007003", "17357990 137 17676779750553965980", "18186145 218 18413672400634745793", "18522851 268 16845300440136327333", "18981168 100 17969809512056256424", "20279233 1 15338822141534137477", "20511035 2 18114188535821031050", "20559304 39 18267584594119591915", "20671657 53 16342042895983330164", "21028194 46 18259987050481598211", "21130352 189 16950841384560204830", "21731516 1 11815631739246398268", "21947302 44 17988646323999721760", "22169311 14 13623521359979198837", "22802520 49 17844834562219781735", "22854114 111 18335983078053647737", "230 275 18114188531356868596", "23175994 123 16082492138170415130", "23402539 116 18129646638330313300", "23419403 2 15310348453960958150", "23557571 272 17984428700284910087", "2748010 2 18337399321807368355", "305870 269 18334288760520622450", "430814 3 16952851433602292004", "5262128 65 17346334677599780856", "549884 4 18128836177954351504", "7364860 26 18270957925790093610", "8030462 33 18408329873519136347", "81228 2 17832446545162034011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29784, 10, -2 }, { 541, 10, -2 }, { 193, 10, -2 }, { 168, 10, -2 }, { 256, 10, -2 }, { 16, 10, -2 }, { -129, 10, -2 }, { -206, 10, -2 }, { -46, 10, -2 }, { -53, 10, -2 }, { 76, 10, -2 }, { -142, 10, -2 }, { -2, 10, -1 }, { -25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 606621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1749, 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 { 9, 22, 30, 20, 28, 16, 32, 15, 4, 21, 13, 7, 14, 12, 18, 11, 31, 2, 5, 27, 23, 24, 33, 26, 19, 29, 25, 10, 17, 8, 3, 6, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.81", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.27", "5 0.27", "6 0.42" } }, { 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 { 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 { "3", "1 1 acceptor", "1 2 cation", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }