PC-Compounds ::= { { id { id cid 44633868 }, 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 }, element { o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22 }, aid2 { 9, 47, 12, 50, 21, 56, 21, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 12, 31, 11, 32, 33, 13, 34, 35, 14, 36, 15, 37, 38, 18, 39, 21, 40, 41, 17, 18, 42, 43, 19, 44, 45, 46, 20, 48, 49, 22, 51, 52, 53, 54, 55 }, order { 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, 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 } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 12, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 14, below 36, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 39, right 18, rtop 46, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { 47296, 10, -4 }, { 59434, 10, -4 }, { -67845, 10, -4 }, { -70486, 10, -4 }, { 16989, 10, -4 }, { 1916, 10, -4 }, { 2542, 10, -3 }, { -5963, 10, -4 }, { 40585, 10, -4 }, { -21129, 10, -4 }, { -27348, 10, -4 }, { 45221, 10, -4 }, { -42564, 10, -4 }, { 41661, 10, -4 }, { -48209, 10, -4 }, { 30882, 10, -4 }, { 15773, 10, -4 }, { 34385, 10, -4 }, { 822, 10, -3 }, { -6776, 10, -4 }, { -63252, 10, -4 }, { -14209, 10, -4 }, { 19112, 10, -4 }, { 19908, 10, -4 }, { -856, 10, -4 }, { -519, 10, -4 }, { 22442, 10, -4 }, { 22993, 10, -4 }, { -2768, 10, -4 }, { -363, 10, -3 }, { 4363, 10, -3 }, { -25875, 10, -4 }, { -23557, 10, -4 }, { -24595, 10, -4 }, { -23182, 10, -4 }, { 41175, 10, -4 }, { -45317, 10, -4 }, { -47041, 10, -4 }, { 45352, 10, -4 }, { -4414, 10, -3 }, { -4544, 10, -3 }, { 355, 10, -2 }, { 35119, 10, -4 }, { 14067, 10, -4 }, { 11664, 10, -4 }, { 30794, 10, -4 }, { 44425, 10, -4 }, { 12544, 10, -4 }, { 9522, 10, -4 }, { 62296, 10, -4 }, { -8316, 10, -4 }, { -11198, 10, -4 }, { -12422, 10, -4 }, { -24969, 10, -4 }, { -10883, 10, -4 }, { -77622, 10, -4 } }, y { { -12488, 10, -4 }, { -774, 10, -3 }, { 13923, 10, -4 }, { -7583, 10, -4 }, { -19697, 10, -4 }, { -19311, 10, -4 }, { -15382, 10, -4 }, { -23752, 10, -4 }, { -15929, 10, -4 }, { -2387, 10, -3 }, { -10633, 10, -4 }, { -664, 10, -3 }, { -11218, 10, -4 }, { 783, 10, -3 }, { 2207, 10, -4 }, { 29454, 10, -4 }, { 32045, 10, -4 }, { 1499, 10, -3 }, { 24284, 10, -4 }, { 27347, 10, -4 }, { 1913, 10, -4 }, { 20251, 10, -4 }, { -13187, 10, -4 }, { -29858, 10, -4 }, { -9107, 10, -4 }, { -25823, 10, -4 }, { -5345, 10, -4 }, { -2191, 10, -3 }, { -33809, 10, -4 }, { -17063, 10, -4 }, { -26194, 10, -4 }, { -26975, 10, -4 }, { -31621, 10, -4 }, { -2711, 10, -4 }, { -7924, 10, -4 }, { -10294, 10, -4 }, { -19072, 10, -4 }, { -14002, 10, -4 }, { 126, 10, -2 }, { 4701, 10, -4 }, { 10066, 10, -4 }, { 35254, 10, -4 }, { 33234, 10, -4 }, { 42794, 10, -4 }, { 29422, 10, -4 }, { 10287, 10, -4 }, { -18779, 10, -4 }, { 26676, 10, -4 }, { 13514, 10, -4 }, { -2198, 10, -4 }, { 38154, 10, -4 }, { 24391, 10, -4 }, { 9487, 10, -4 }, { 22043, 10, -4 }, { 23952, 10, -4 }, { 14027, 10, -4 } }, z { { -19958, 10, -4 }, { 4585, 10, -4 }, { -6583, 10, -4 }, { 385, 10, -4 }, { 1914, 10, -4 }, { -73, 10, -3 }, { -10162, 10, -4 }, { 11622, 10, -4 }, { -7831, 10, -4 }, { 9472, 10, -4 }, { 4917, 10, -4 }, { 3552, 10, -4 }, { 3483, 10, -4 }, { 1473, 10, -4 }, { -1156, 10, -4 }, { 82, 10, -2 }, { 8285, 10, -4 }, { 10173, 10, -4 }, { -256, 10, -3 }, { -2826, 10, -4 }, { -2215, 10, -4 }, { -1404, 10, -3 }, { 10462, 10, -4 }, { 4839, 10, -4 }, { -3533, 10, -4 }, { -9206, 10, -4 }, { -13441, 10, -4 }, { -18655, 10, -4 }, { 14611, 10, -4 }, { 19999, 10, -4 }, { -5447, 10, -4 }, { 18865, 10, -4 }, { 2092, 10, -4 }, { 11981, 10, -4 }, { -4826, 10, -4 }, { 13057, 10, -4 }, { -3665, 10, -4 }, { 13104, 10, -4 }, { -7574, 10, -4 }, { -11017, 10, -4 }, { 5958, 10, -4 }, { 16279, 10, -4 }, { -1186, 10, -4 }, { 6924, 10, -4 }, { 18117, 10, -4 }, { 19293, 10, -4 }, { -26794, 10, -4 }, { -12355, 10, -4 }, { -1043, 10, -4 }, { 12049, 10, -4 }, { -3848, 10, -4 }, { 6764, 10, -4 }, { -13772, 10, -4 }, { -13223, 10, -4 }, { -23792, 10, -4 }, { -738, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02A90F0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95226, 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 { 45737, 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 { "10316853 100 18334015008132402139", "108634 29 18339645513095411014", "10864689 126 18265050220213252775", "11646440 116 18336278881373502395", "12645989 146 18200037231334666982", "13075007 39 17824564077951712051", "13402501 40 18408601465607449728", "13533116 47 18131070476177570369", "14251764 38 18048595112529498015", "144659 178 18335146379781289861", "14725015 67 18337097974291240456", "15003188 100 18342739649994713099", "17093844 170 18337106873252864200", "17859628 37 18122908887479640966", "20429552 37 18411698816139224261", "20554085 129 16733254704488792563", "20621476 13 18196373834573033384", "21279426 13 18410289190898854597", "21475661 188 18264767830034104386", "221357 26 18341618062387899782", "3014063 31 18410575067494032192", "59755656 215 18334570214423598469" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 147, 10, -1 }, { 392, 10, -2 }, { 119, 10, -2 }, { 2085, 10, -2 }, { 224, 10, -2 }, { 29, 10, -2 }, { -118, 10, -2 }, { 161, 10, -2 }, { -204, 10, -2 }, { -55, 10, -2 }, { -87, 10, -2 }, { -1, 10, -1 }, { 245, 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 { 7998, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 78, 86, 11, 79, 21, 3, 29, 125, 51, 58, 62, 103, 87, 64, 111, 112, 42, 66, 27, 54, 48, 123, 118, 17, 98, 71, 115, 104, 129, 22, 20, 99, 5, 93, 92, 138, 24, 4, 30, 128, 37, 108, 81, 47, 100, 133, 69, 6, 106, 13, 137, 59, 135, 132, 68, 124, 39, 10, 46, 90, 7, 67, 139, 50, 45, 28, 70, 114, 113, 9, 56, 96, 44, 134, 77, 40, 32, 91, 55, 107, 76, 23, 84, 95, 63, 120, 119, 89, 105, 36, 72, 126, 88, 97, 102, 116, 65, 101, 130, 53, 14, 131, 60, 26, 25, 80, 16, 15, 49, 18, 110, 41, 12, 117, 8, 136, 82, 2, 75, 43, 61, 85, 35, 74, 52, 34, 122, 73, 94, 127, 19, 109, 121, 31, 57, 38, 140, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "12 0.42", "14 -0.29", "15 0.06", "16 0.14", "18 -0.29", "2 -0.68", "21 0.66", "3 -0.65", "39 0.15", "4 -0.57", "46 0.15", "47 0.4", "50 0.4", "56 0.5", "9 0.28" } }, { 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 { 15, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 21 anion", "5 16 17 18 19 20 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }