PC-Compounds ::= { { id { id cid 57483572 }, 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 }, element { s, o, o, o, n, n, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 2, 3, 4, 15, 9, 7, 9, 11, 9, 12, 14, 8, 16, 17, 10, 18, 19, 13, 20, 21, 12, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, order { single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 29, 30, 31, 32 }, conformers { { x { { -21816, 10, -4 }, { -8954, 10, -4 }, { -19155, 10, -4 }, { -33994, 10, -4 }, { 7588, 10, -4 }, { -5523, 10, -4 }, { 1407, 10, -3 }, { 27493, 10, -4 }, { -2578, 10, -4 }, { 25847, 10, -4 }, { 11199, 10, -4 }, { 2896, 10, -4 }, { 39205, 10, -4 }, { -15991, 10, -4 }, { -20289, 10, -4 }, { 7241, 10, -4 }, { 1543, 10, -3 }, { 31837, 10, -4 }, { 34437, 10, -4 }, { 19081, 10, -4 }, { 21415, 10, -4 }, { 19269, 10, -4 }, { 1784, 10, -4 }, { 46056, 10, -4 }, { 43935, 10, -4 }, { 3779, 10, -3 }, { -16541, 10, -4 }, { -25519, 10, -4 }, { -13886, 10, -4 }, { -21156, 10, -4 }, { -1062, 10, -3 }, { -28356, 10, -4 } }, y { { 11537, 10, -4 }, { 5216, 10, -4 }, { 12598, 10, -4 }, { 5617, 10, -4 }, { -6803, 10, -4 }, { -18868, 10, -4 }, { 5152, 10, -4 }, { 8551, 10, -4 }, { -6304, 10, -4 }, { 11363, 10, -4 }, { -19898, 10, -4 }, { -27537, 10, -4 }, { 14354, 10, -4 }, { -2274, 10, -3 }, { 27763, 10, -4 }, { 13662, 10, -4 }, { 2791, 10, -4 }, { 17272, 10, -4 }, { 182, 10, -4 }, { 19862, 10, -4 }, { 2746, 10, -4 }, { -21945, 10, -4 }, { -38067, 10, -4 }, { 5872, 10, -4 }, { 23133, 10, -4 }, { 16368, 10, -4 }, { -15501, 10, -4 }, { -22991, 10, -4 }, { -32622, 10, -4 }, { 27029, 10, -4 }, { 31959, 10, -4 }, { 33957, 10, -4 } }, z { { -166, 10, -3 }, { 5914, 10, -4 }, { -15867, 10, -4 }, { 3501, 10, -4 }, { -7307, 10, -4 }, { 486, 10, -3 }, { -13806, 10, -4 }, { -7292, 10, -4 }, { 1363, 10, -4 }, { 7642, 10, -4 }, { -9385, 10, -4 }, { -1679, 10, -4 }, { 14257, 10, -4 }, { 141, 10, -2 }, { 5358, 10, -4 }, { -13113, 10, -4 }, { -24418, 10, -4 }, { -12311, 10, -4 }, { -8688, 10, -4 }, { 9112, 10, -4 }, { 12742, 10, -4 }, { -1615, 10, -3 }, { 68, 10, -4 }, { 13281, 10, -4 }, { 9742, 10, -4 }, { 24922, 10, -4 }, { 22275, 10, -4 }, { 8747, 10, -4 }, { 18283, 10, -4 }, { 16216, 10, -4 }, { 2509, 10, -4 }, { 1383, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036D213400000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1135, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25387, 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 { "11680611 10 17314238932673475158", "13380536 237 18408887312929783846", "13764800 53 18340211915622289440", "14817 1 18123479542324823246", "15295992 7 18060144258208480072", "15852999 172 18260537901327394029", "16945 1 17979650252862956334", "18410436 195 17186719416471932364", "20388701 513 18123200257549506474", "20511035 2 18337684039764241774", "21524375 3 18411979131173811726", "21947302 44 18339088064203616604", "220403 375 18411132528684938474", "23402539 116 17983279715060980439", "23526113 38 17700723717004598702", "23598294 1 18046352100187161128", "25610 171 18195532720993958800", "2748010 2 18267048161152246974", "305870 269 18267015059981591304", "7364860 26 17910675367216704541", "81228 2 17979357778459098346", "84936 182 18055355730171416736", "90316 7 17908140232942866050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28497, 10, -2 }, { 473, 10, -2 }, { 314, 10, -2 }, { 139, 10, -2 }, { 248, 10, -2 }, { 108, 10, -2 }, { 5, 10, -2 }, { -371, 10, -2 }, { -149, 10, -2 }, { -129, 10, -2 }, { -54, 10, -2 }, { 43, 10, -2 }, { -6, 10, -2 }, { 11, 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 { 55192, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1766, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 61, 75, 96, 115, 97, 106, 110, 118, 77, 22, 82, 93, 66, 98, 49, 73, 74, 112, 33, 72, 62, 27, 28, 68, 35, 92, 94, 78, 111, 32, 64, 101, 50, 114, 51, 88, 46, 91, 102, 117, 105, 95, 43, 47, 99, 20, 83, 63, 65, 23, 108, 58, 109, 116, 26, 37, 67, 84, 39, 69, 119, 60, 76, 40, 2, 100, 1, 17, 48, 80, 104, 41, 107, 57, 19, 16, 120, 21, 14, 85, 31, 59, 9, 36, 42, 55, 103, 79, 3, 89, 86, 70, 121, 15, 13, 44, 113, 45, 5, 12, 7, 90, 71, 56, 24, 29, 81, 53, 87, 11, 10, 6, 30, 25, 18, 52, 34, 54, 8, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1.38", "11 0.2", "12 0.2", "14 0.51", "15 0.11", "2 -0.28", "22 0.15", "23 0.15", "3 -0.65", "4 -0.65", "5 -0.76", "6 -0.76", "7 0.51", "9 0.9" } }, { 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 { "5", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 5 6 9 cation", "5 5 6 9 11 12 rings" } } }, count { heavy-atom 15, 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 } } }