PC-Compound ::= { id { id cid 55658615 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, o, o, o, o, n, n, n, n, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 22, 23, 16, 17, 28, 31, 30, 32, 13, 14, 15, 10, 16, 44, 17, 19, 47, 20, 23, 11, 12, 33, 13, 34, 35, 14, 36, 37, 38, 41, 39, 40, 17, 42, 43, 18, 20, 45, 46, 21, 48, 49, 22, 24, 50, 51, 52, 25, 53, 54, 55, 26, 27, 28, 56, 29, 57, 30, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 2808, 10, -3 }, { -21268, 10, -4 }, { -40353, 10, -4 }, { 21021, 10, -4 }, { 45429, 10, -4 }, { -278, 10, -2 }, { -17599, 10, -4 }, { -22498, 10, -4 }, { 13591, 10, -4 }, { -30526, 10, -4 }, { -30433, 10, -4 }, { -34891, 10, -4 }, { -22629, 10, -4 }, { -26942, 10, -4 }, { -20599, 10, -4 }, { -14048, 10, -4 }, { -29019, 10, -4 }, { 6, 10, -3 }, { -284, 10, -2 }, { 10437, 10, -4 }, { -36121, 10, -4 }, { 17255, 10, -4 }, { 22778, 10, -4 }, { -27329, 10, -4 }, { 28593, 10, -4 }, { 21965, 10, -4 }, { 40841, 10, -4 }, { 27587, 10, -4 }, { 46461, 10, -4 }, { 39835, 10, -4 }, { 8557, 10, -4 }, { 57966, 10, -4 }, { -37761, 10, -4 }, { -40784, 10, -4 }, { -26163, 10, -4 }, { -33786, 10, -4 }, { -45556, 10, -4 }, { -11941, 10, -4 }, { -31178, 10, -4 }, { -16495, 10, -4 }, { -23662, 10, -4 }, { -10525, 10, -4 }, { -19419, 10, -4 }, { -10793, 10, -4 }, { 348, 10, -4 }, { 2334, 10, -4 }, { -131, 10, -2 }, { -35096, 10, -4 }, { -20251, 10, -4 }, { -40643, 10, -4 }, { -44315, 10, -4 }, { 16442, 10, -4 }, { -33159, 10, -4 }, { -18945, 10, -4 }, { -2331, 10, -3 }, { 12453, 10, -4 }, { 46631, 10, -4 }, { 56021, 10, -4 }, { 4639, 10, -4 }, { 9859, 10, -4 }, { 1184, 10, -4 }, { 60924, 10, -4 }, { 57119, 10, -4 }, { 65798, 10, -4 } }, y { { -30989, 10, -4 }, { -51664, 10, -4 }, { 27019, 10, -4 }, { 27246, 10, -4 }, { 31578, 10, -4 }, { 1447, 10, -4 }, { -28815, 10, -4 }, { 34538, 10, -4 }, { -23708, 10, -4 }, { -24591, 10, -4 }, { -23097, 10, -4 }, { -1146, 10, -3 }, { -10719, 10, -4 }, { 532, 10, -4 }, { 13231, 10, -4 }, { -42173, 10, -4 }, { 2553, 10, -3 }, { -43733, 10, -4 }, { 46983, 10, -4 }, { -36843, 10, -4 }, { 45462, 10, -4 }, { -42495, 10, -4 }, { -1959, 10, -3 }, { 40835, 10, -4 }, { -6374, 10, -4 }, { 4216, 10, -4 }, { -4199, 10, -4 }, { 16982, 10, -4 }, { 8568, 10, -4 }, { 19158, 10, -4 }, { 24179, 10, -4 }, { 32945, 10, -4 }, { -32386, 10, -4 }, { -22265, 10, -4 }, { -3202, 10, -3 }, { -12066, 10, -4 }, { -982, 10, -3 }, { -12031, 10, -4 }, { 9515, 10, -4 }, { -134, 10, -4 }, { -9909, 10, -4 }, { 13969, 10, -4 }, { 12893, 10, -4 }, { -2166, 10, -3 }, { -39734, 10, -4 }, { -54436, 10, -4 }, { 3248, 10, -3 }, { 50697, 10, -4 }, { 54204, 10, -4 }, { 55099, 10, -4 }, { 38295, 10, -4 }, { -52495, 10, -4 }, { 40478, 10, -4 }, { 47702, 10, -4 }, { 30816, 10, -4 }, { 2041, 10, -4 }, { -12048, 10, -4 }, { 9512, 10, -4 }, { 33529, 10, -4 }, { 17277, 10, -4 }, { 20556, 10, -4 }, { 43456, 10, -4 }, { 30718, 10, -4 }, { 27047, 10, -4 } }, z { { -12217, 10, -4 }, { 5201, 10, -4 }, { -17874, 10, -4 }, { 11552, 10, -4 }, { -1021, 10, -4 }, { -11247, 10, -4 }, { 7019, 10, -4 }, { -5068, 10, -4 }, { 7914, 10, -4 }, { 2114, 10, -4 }, { -13118, 10, -4 }, { 8653, 10, -4 }, { -17653, 10, -4 }, { 3389, 10, -4 }, { -16071, 10, -4 }, { 815, 10, -3 }, { -13361, 10, -4 }, { 1349, 10, -3 }, { -68, 10, -3 }, { 503, 10, -3 }, { 1237, 10, -3 }, { -5543, 10, -4 }, { -537, 10, -4 }, { 23902, 10, -4 }, { -642, 10, -4 }, { 5563, 10, -4 }, { -6952, 10, -4 }, { 546, 10, -3 }, { -7058, 10, -4 }, { -851, 10, -4 }, { 17773, 10, -4 }, { -7686, 10, -4 }, { 4798, 10, -4 }, { -16686, 10, -4 }, { -17853, 10, -4 }, { 19548, 10, -4 }, { 6621, 10, -4 }, { -15504, 10, -4 }, { 803, 10, -3 }, { 6689, 10, -4 }, { -28543, 10, -4 }, { -11815, 10, -4 }, { -26981, 10, -4 }, { 939, 10, -3 }, { 23698, 10, -4 }, { 14168, 10, -4 }, { -1845, 10, -4 }, { -8514, 10, -4 }, { 498, 10, -4 }, { 14977, 10, -4 }, { 11056, 10, -4 }, { -956, 10, -3 }, { 3316, 10, -3 }, { 25442, 10, -4 }, { 22113, 10, -4 }, { 1031, 10, -3 }, { -11722, 10, -4 }, { -12093, 10, -4 }, { 21907, 10, -4 }, { 26178, 10, -4 }, { 10548, 10, -4 }, { -6858, 10, -4 }, { -18378, 10, -4 }, { -2802, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0351487700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67695, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60901, 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 { "100830 39 18046341101451500140", "10439779 11 18048009905903003818", "10675989 125 17038088534462703388", "11059048 146 18338240358077037972", "11434127 23 18269836570497078604", "12708847 88 17905896877679781521", "12788726 201 18264752398580320679", "13402501 40 17979077416058544778", "151778 21 17830743053836904717", "20764821 26 18119806902583474906", "21796203 349 16960732887426627683", "22113638 7 17474656265942651791", "23536364 44 18197801924638094574", "25019877 29 16622677047079382726", "373842 8 15745569623057930401", "50150288 127 17202229359511895985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61899, 10, -2 }, { 932, 10, -2 }, { 872, 10, -2 }, { 169, 10, -2 }, { 375, 10, -2 }, { 185, 10, -2 }, { 3, 10, -2 }, { -105, 10, -1 }, { -171, 10, -2 }, { -324, 10, -2 }, { 211, 10, -2 }, { 169, 10, -2 }, { -32, 10, -2 }, { -159, 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 { 127342, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 12, 160, 39, 89, 32, 87, 127, 133, 155, 164, 174, 110, 85, 152, 176, 156, 93, 145, 65, 16, 36, 104, 49, 98, 184, 111, 172, 135, 123, 45, 178, 46, 147, 88, 122, 107, 84, 33, 43, 100, 173, 124, 17, 130, 74, 108, 3, 177, 59, 30, 142, 168, 175, 101, 44, 83, 137, 136, 132, 153, 55, 31, 61, 169, 139, 112, 67, 73, 70, 125, 56, 76, 118, 72, 129, 128, 50, 143, 180, 57, 165, 37, 166, 77, 79, 52, 159, 63, 48, 35, 60, 163, 34, 150, 62, 75, 171, 149, 141, 66, 121, 69, 47, 22, 9, 161, 182, 116, 151, 5, 29, 181, 162, 27, 13, 19, 21, 80, 105, 183, 119, 4, 14, 24, 92, 25, 18, 23, 167, 40, 90, 64, 10, 54, 138, 20, 38, 115, 131, 117, 113, 179, 51, 41, 28, 102, 81, 103, 82, 86, 148, 144, 126, 8, 71, 109, 154, 91, 106, 97, 170, 158, 146, 134, 94, 58, 7, 42, 140, 68, 95, 157, 78, 11, 1, 53, 114, 99, 120, 6, 96, 15, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.08", "10 0.3", "13 0.27", "14 0.27", "15 0.33", "16 0.57", "17 0.57", "18 0.24", "19 0.3", "2 -0.57", "20 0.05", "22 -0.11", "23 0.33", "25 0.05", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.57", "30 0.08", "31 0.28", "32 0.28", "4 -0.36", "44 0.37", "47 0.37", "5 -0.36", "52 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.81", "7 -0.73", "8 -0.73", "9 -0.57" } }, { 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 { 132, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 9 20 22 23 rings", "6 25 26 27 28 29 30 rings", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 32, 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 4 } }