PC-Compounds ::= { { id { id cid 5309271 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { cl, o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 24, 13, 16, 26, 18, 27, 22, 28, 8, 9, 11, 9, 13, 15, 10, 13, 29, 14, 30, 12, 31, 32, 12, 33, 34, 35, 36, 16, 17, 18, 19, 20, 21, 37, 23, 24, 38, 22, 39, 22, 40, 25, 41, 25, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 13, below 29, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 7, bottom 14, below 30, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -42832, 10, -4 }, { -24824, 10, -4 }, { 22869, 10, -4 }, { -11113, 10, -4 }, { 45708, 10, -4 }, { 2893, 10, -4 }, { -11663, 10, -4 }, { -4673, 10, -4 }, { 711, 10, -4 }, { -10274, 10, -4 }, { -2593, 10, -4 }, { -4857, 10, -4 }, { -15298, 10, -4 }, { 12855, 10, -4 }, { -18875, 10, -4 }, { 23286, 10, -4 }, { 13424, 10, -4 }, { -18424, 10, -4 }, { -26451, 10, -4 }, { 34334, 10, -4 }, { 24473, 10, -4 }, { 34928, 10, -4 }, { -25488, 10, -4 }, { -33516, 10, -4 }, { -33034, 10, -4 }, { 33983, 10, -4 }, { -11214, 10, -4 }, { 45664, 10, -4 }, { 1755, 10, -4 }, { -293, 10, -4 }, { -6939, 10, -4 }, { -21232, 10, -4 }, { -12147, 10, -4 }, { 4422, 10, -4 }, { -11792, 10, -4 }, { 4629, 10, -4 }, { 5532, 10, -4 }, { -2673, 10, -3 }, { 42793, 10, -4 }, { 24302, 10, -4 }, { -25595, 10, -4 }, { -38493, 10, -4 }, { 34962, 10, -4 }, { 43234, 10, -4 }, { 31963, 10, -4 }, { -6748, 10, -4 }, { -4885, 10, -4 }, { -2124, 10, -3 }, { 37432, 10, -4 }, { 45698, 10, -4 }, { 54973, 10, -4 } }, y { { -31762, 10, -4 }, { 15765, 10, -4 }, { 5956, 10, -4 }, { -4175, 10, -4 }, { -20953, 10, -4 }, { 24443, 10, -4 }, { 6428, 10, -4 }, { 26494, 10, -4 }, { 10453, 10, -4 }, { 40654, 10, -4 }, { 34039, 10, -4 }, { 46357, 10, -4 }, { 15703, 10, -4 }, { 2041, 10, -4 }, { -5434, 10, -4 }, { 242, 10, -4 }, { -3859, 10, -4 }, { -1046, 10, -3 }, { -12071, 10, -4 }, { -749, 10, -3 }, { -11591, 10, -4 }, { -13407, 10, -4 }, { -22021, 10, -4 }, { -23633, 10, -4 }, { -28608, 10, -4 }, { 3578, 10, -4 }, { -9984, 10, -4 }, { -26707, 10, -4 }, { 25018, 10, -4 }, { 10688, 10, -4 }, { 4671, 10, -3 }, { 40756, 10, -4 }, { 30703, 10, -4 }, { 35965, 10, -4 }, { 53448, 10, -4 }, { 51555, 10, -4 }, { -2575, 10, -4 }, { -8543, 10, -4 }, { -9303, 10, -4 }, { -15876, 10, -4 }, { -26475, 10, -4 }, { -37608, 10, -4 }, { -7043, 10, -4 }, { 7792, 10, -4 }, { 8858, 10, -4 }, { -19986, 10, -4 }, { -3704, 10, -4 }, { -9868, 10, -4 }, { -33826, 10, -4 }, { -19008, 10, -4 }, { -32372, 10, -4 } }, z { { 18172, 10, -4 }, { 2094, 10, -3 }, { -20904, 10, -4 }, { -2285, 10, -3 }, { 11119, 10, -4 }, { 873, 10, -4 }, { 3382, 10, -4 }, { 13326, 10, -4 }, { -3197, 10, -4 }, { 12733, 10, -4 }, { -8813, 10, -4 }, { -285, 10, -4 }, { 13282, 10, -4 }, { 519, 10, -4 }, { -176, 10, -4 }, { -8542, 10, -4 }, { 1313, 10, -3 }, { -13215, 10, -4 }, { 9517, 10, -4 }, { -4978, 10, -4 }, { 16693, 10, -4 }, { 764, 10, -3 }, { -1653, 10, -3 }, { 6202, 10, -4 }, { -6821, 10, -4 }, { -29519, 10, -4 }, { -35872, 10, -4 }, { 24175, 10, -4 }, { 22072, 10, -4 }, { -14001, 10, -4 }, { 21225, 10, -4 }, { 12596, 10, -4 }, { -13075, 10, -4 }, { -16987, 10, -4 }, { -49, 10, -2 }, { 1546, 10, -4 }, { 20474, 10, -4 }, { 19787, 10, -4 }, { -11526, 10, -4 }, { 26655, 10, -4 }, { -26416, 10, -4 }, { -9536, 10, -4 }, { -32013, 10, -4 }, { -2544, 10, -3 }, { -38899, 10, -4 }, { -35869, 10, -4 }, { -4223, 10, -3 }, { -40278, 10, -4 }, { 25408, 10, -4 }, { 31966, 10, -4 }, { 25242, 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 "0051035700000016" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1148672, 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 { 46088, 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 { "10165383 225 16910075814176677024", "11578080 2 18115006615247949693", "12160290 23 17986398793251757249", "12553582 1 18200043965600319463", "12633046 712 18115300202765573191", "12633257 1 16415191317088459418", "12788726 201 18337121059350020553", "13004483 165 18340474604327365785", "13009979 54 18261111838271947458", "13140716 1 18411698776983274657", "133893 2 17550919908694972351", "13583140 156 17548427350954795179", "13681431 1 18053359270373874297", "13911987 19 17317062543354207700", "14863182 85 16528362116416593603", "15475509 35 17610922444894871667", "15842332 3 17969804994320301732", "1813 80 18129673035188992391", "20600515 1 18060697295308706553", "21033648 29 17476061442547041168", "21120745 212 18411147922095913712", "21421861 104 17981899841047897201", "21475661 188 13253425716058469187", "22112679 90 18338249201335390712", "229495 10 17386306345101951333", "23419403 2 15665535476018749560", "23598288 3 18265339400171264488", "23728640 28 17904468619793485122", "238 59 16081376305909747806", "3380486 77 17985800817639714422", "35225 105 17698416876573273563", "469060 322 14474665418342242256", "484985 159 17680975310837805026", "5845 1 10985401521467059205", "81228 2 18129932378299531325", "9981440 41 15980838972773622402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54466, 10, -2 }, { 681, 10, -2 }, { 492, 10, -2 }, { 288, 10, -2 }, { 188, 10, -2 }, { 576, 10, -2 }, { -211, 10, -2 }, { -983, 10, -2 }, { 209, 10, -2 }, { -107, 10, -2 }, { 255, 10, -2 }, { 61, 10, -2 }, { -112, 10, -2 }, { -209, 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 { 1175187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3035, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 22, 23, 26, 63, 41, 34, 29, 7, 55, 59, 42, 58, 60, 15, 50, 5, 44, 47, 25, 21, 54, 62, 12, 11, 35, 57, 14, 61, 38, 16, 45, 37, 36, 3, 43, 8, 30, 39, 51, 28, 18, 49, 10, 53, 46, 13, 56, 6, 52, 24, 33, 2, 40, 20, 4, 31, 9, 19, 1, 32, 27, 17, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "11 0.27", "13 0.57", "14 -0.14", "15 0.12", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.18", "25 -0.15", "26 0.28", "27 0.28", "28 0.28", "3 -0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.36", "6 -0.81", "7 -0.48", "8 0.33", "9 0.71" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "5 6 7 8 9 13 rings", "5 6 8 10 11 12 rings", "6 14 16 17 20 21 22 rings", "6 15 18 19 23 24 25 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }