PC-Compounds ::= { { id { id cid 9898975 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 3, 24, 3, 4, 8, 14, 5, 15, 6, 16, 17, 7, 18, 19, 7, 20, 21, 22, 23, 9, 10, 11, 25, 12, 26, 13, 27, 13, 28, 29 }, order { 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 2, above 3, top 8, bottom 4, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 1, top 5, bottom 2, below 15, parity counterclockwise, 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 }, conformers { { x { { 9158, 10, -4 }, { 6488, 10, -4 }, { 13842, 10, -4 }, { 12491, 10, -4 }, { 28969, 10, -4 }, { 27571, 10, -4 }, { 34694, 10, -4 }, { -8508, 10, -4 }, { -13344, 10, -4 }, { -17287, 10, -4 }, { -27095, 10, -4 }, { -31037, 10, -4 }, { -35941, 10, -4 }, { 7926, 10, -4 }, { 12266, 10, -4 }, { 10432, 10, -4 }, { 7716, 10, -4 }, { 31258, 10, -4 }, { 33918, 10, -4 }, { 31549, 10, -4 }, { 29614, 10, -4 }, { 45402, 10, -4 }, { 33715, 10, -4 }, { 1073, 10, -3 }, { -6881, 10, -4 }, { -13589, 10, -4 }, { -30918, 10, -4 }, { -37926, 10, -4 }, { -46646, 10, -4 } }, y { { 21241, 10, -4 }, { -2589, 10, -4 }, { 10439, 10, -4 }, { -14702, 10, -4 }, { 9166, 10, -4 }, { -15742, 10, -4 }, { -2867, 10, -4 }, { -1668, 10, -4 }, { 5644, 10, -4 }, { -8141, 10, -4 }, { 6491, 10, -4 }, { -7294, 10, -4 }, { 22, 10, -4 }, { -4061, 10, -4 }, { 13203, 10, -4 }, { -13952, 10, -4 }, { -23962, 10, -4 }, { 8364, 10, -4 }, { 18354, 10, -4 }, { -24117, 10, -4 }, { -17942, 10, -4 }, { -3759, 10, -4 }, { -1339, 10, -4 }, { 18923, 10, -4 }, { 10575, 10, -4 }, { -13889, 10, -4 }, { 12124, 10, -4 }, { -1234, 10, -3 }, { 665, 10, -4 } }, z { { 816, 10, -3 }, { 3889, 10, -4 }, { 9, 10, -3 }, { -3477, 10, -4 }, { 2058, 10, -4 }, { -1321, 10, -4 }, { -5325, 10, -4 }, { 15, 10, -2 }, { -9306, 10, -4 }, { 10139, 10, -4 }, { -11494, 10, -4 }, { 7951, 10, -4 }, { -2865, 10, -4 }, { 14697, 10, -4 }, { -10377, 10, -4 }, { -14237, 10, -4 }, { -41, 10, -4 }, { 12767, 10, -4 }, { -1318, 10, -4 }, { -7161, 10, -4 }, { 923, 10, -3 }, { -3177, 10, -4 }, { -16143, 10, -4 }, { 17473, 10, -4 }, { -1647, 10, -3 }, { 18585, 10, -4 }, { -19957, 10, -4 }, { 14663, 10, -4 }, { -4579, 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 "00970BDF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 281982, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10219947 1 18131634469649288614", "10465860 250 18188196599378316978", "10608611 8 18259980478949728221", "11031198 65 18410294739452762428", "11471102 20 18413106164788587596", "124424 183 18114454591885916554", "12654215 9 18409441471464633572", "12932764 1 18259982686620940539", "13296908 3 18408605837931746742", "14144814 61 18131073718481707051", "14251717 144 18343016705107074527", "14993402 34 17704071793776542510", "15219456 202 18333732429006237495", "15775835 57 18271525402601790574", "16945 1 18342736338289636544", "17844478 74 18186528708647103857", "18175812 5 18259987106115752015", "18186145 218 18041280946047915598", "19049666 15 18261667061104001017", "200 152 18131626790485114223", "20201158 50 18335703814679269074", "20279233 1 18260827107139891650", "20361792 2 17775562009686580140", "20645464 45 18040991860811026147", "20645477 70 18343015549760969686", "21639500 275 18129370652306216416", "22802520 49 18188768344855139116", "23402539 116 17385996295370041230", "23402655 69 18340197510428521045", "23559900 14 17968373430276389634", "25 1 18190454961727775029", "2748010 2 18051695748067389880", "474 4 16843300544829224560", "57812782 119 18259981582692785703", "6333449 129 17967531277093527503", "77492 1 16917069966432911067", "81228 2 17838059195834658072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 595, 10, -2 }, { 155, 10, -2 }, { 1, 10, 0 }, { 6, 10, -1 }, { 17, 10, -2 }, { 3, 10, -2 }, { -58, 10, -2 }, { 64, 10, -2 }, { -85, 10, -2 }, { -19, 10, -2 }, { 44, 10, -2 }, { 9, 10, -2 }, { 83, 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 { 544805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1475, 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, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "2 0.14", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.28", "8 -0.14", "9 -0.15" } }, { 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 { 22, 10, -1 } }, { 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 { "4", "1 1 acceptor", "1 1 donor", "6 2 3 4 5 6 7 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }