PC-Compounds ::= { { id { id cid 60192960 }, 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 }, element { s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 4, 5, 6, 15, 23, 12, 34, 9, 10, 13, 9, 10, 11, 28, 12, 29, 13, 30, 14, 16, 31, 32, 17, 19, 20, 21, 18, 33, 22, 35, 22, 36, 25, 37, 23, 38, 24, 39, 40, 26, 26, 41, 27, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 8, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 13, bottom 8, below 30, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 14, lbottom 37, right 25, rtop 42, rbottom 27, 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 }, conformers { { x { { -20043, 10, -4 }, { -50451, 10, -4 }, { 19227, 10, -4 }, { -25861, 10, -4 }, { -16494, 10, -4 }, { -645, 10, -3 }, { 2845, 10, -4 }, { 13577, 10, -4 }, { 6767, 10, -4 }, { 1234, 10, -4 }, { 27458, 10, -4 }, { 6573, 10, -4 }, { 2128, 10, -4 }, { 33189, 10, -4 }, { -30882, 10, -4 }, { 34181, 10, -4 }, { 45644, 10, -4 }, { 46637, 10, -4 }, { 26387, 10, -4 }, { -36494, 10, -4 }, { -33836, 10, -4 }, { 52367, 10, -4 }, { -45062, 10, -4 }, { -42406, 10, -4 }, { 22415, 10, -4 }, { -48019, 10, -4 }, { 1537, 10, -3 }, { 13751, 10, -4 }, { 9056, 10, -4 }, { -2836, 10, -4 }, { 4679, 10, -4 }, { -92, 10, -3 }, { 30206, 10, -4 }, { 18786, 10, -4 }, { 50308, 10, -4 }, { 51896, 10, -4 }, { 24276, 10, -4 }, { -34267, 10, -4 }, { -29584, 10, -4 }, { 62072, 10, -4 }, { -44702, 10, -4 }, { 24326, 10, -4 }, { -54689, 10, -4 }, { 21229, 10, -4 }, { 13805, 10, -4 }, { 5596, 10, -4 } }, y { { -1615, 10, -3 }, { 8142, 10, -4 }, { -3861, 10, -3 }, { -28507, 10, -4 }, { -14444, 10, -4 }, { -12279, 10, -4 }, { 12471, 10, -4 }, { -7124, 10, -4 }, { -19511, 10, -4 }, { 642, 10, -4 }, { -2671, 10, -4 }, { -32216, 10, -4 }, { 7209, 10, -4 }, { 9457, 10, -4 }, { -297, 10, -3 }, { -1107, 10, -3 }, { 13186, 10, -4 }, { -7341, 10, -4 }, { 18427, 10, -4 }, { -2613, 10, -4 }, { 7088, 10, -4 }, { 4787, 10, -4 }, { 78, 10, -2 }, { 17502, 10, -4 }, { 31054, 10, -4 }, { 17858, 10, -4 }, { 39882, 10, -4 }, { -775, 10, -3 }, { -2168, 10, -3 }, { 7272, 10, -4 }, { -30376, 10, -4 }, { -39226, 10, -4 }, { -20654, 10, -4 }, { -46775, 10, -4 }, { 22579, 10, -4 }, { -13895, 10, -4 }, { 14234, 10, -4 }, { -10357, 10, -4 }, { 7071, 10, -4 }, { 7681, 10, -4 }, { 2534, 10, -3 }, { 35285, 10, -4 }, { 25966, 10, -4 }, { 48962, 10, -4 }, { 34946, 10, -4 }, { 4278, 10, -3 } }, z { { -8636, 10, -4 }, { 24457, 10, -4 }, { -5763, 10, -4 }, { -387, 10, -3 }, { -22556, 10, -4 }, { 1069, 10, -4 }, { 23259, 10, -4 }, { -4776, 10, -4 }, { 1252, 10, -4 }, { 73, 10, -4 }, { 673, 10, -4 }, { -6901, 10, -4 }, { 12944, 10, -4 }, { -3151, 10, -4 }, { -4129, 10, -4 }, { 955, 10, -3 }, { 1903, 10, -4 }, { 14605, 10, -4 }, { -12391, 10, -4 }, { 8634, 10, -4 }, { -13331, 10, -4 }, { 10781, 10, -4 }, { 12198, 10, -4 }, { -9768, 10, -4 }, { -9671, 10, -4 }, { 2997, 10, -4 }, { -19454, 10, -4 }, { -15778, 10, -4 }, { 11777, 10, -4 }, { -7654, 10, -4 }, { -17517, 10, -4 }, { -3098, 10, -4 }, { 12678, 10, -4 }, { -11026, 10, -4 }, { -977, 10, -4 }, { 21487, 10, -4 }, { -22204, 10, -4 }, { 15923, 10, -4 }, { -23323, 10, -4 }, { 14704, 10, -4 }, { -16927, 10, -4 }, { 162, 10, -4 }, { 5775, 10, -4 }, { -2117, 10, -3 }, { -29097, 10, -4 }, { -15478, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039678C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 560092, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12403260 363 18192701465520087766", "12422481 6 18191851354480257354", "12633257 1 18335136518203107516", "12788726 201 17695632135764302607", "12978246 48 18409172108190800189", "13140716 1 18270958063207759921", "13583140 156 17385996269958764627", "14950920 106 17385449842797714185", "1601671 61 18407755937545930012", "17980427 23 18200863102306221036", "17980427 26 16555893578728251946", "19784866 34 18202281394389751939", "19784866 9 18341890757966128290", "20600515 1 17632858663545472968", "20715895 44 18339635633937673265", "20739085 24 17909851854761905299", "21033650 10 17630064860370505892", "21857420 4 13593777057639205736", "21864079 5 18264212580767140941", "23227448 37 18336265725609138855", "23559900 14 17775010102932658486", "3459 110 17822582710748602771", "350125 39 18270395130967178331", "474 4 18410009944329285655", "5081480 168 17841732715363852791", "5104073 3 18263632013548818906", "7226269 152 17989484126195811384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52465, 10, -2 }, { 1017, 10, -2 }, { 375, 10, -2 }, { 181, 10, -2 }, { 307, 10, -2 }, { 12, 10, -2 }, { -46, 10, -2 }, { 396, 10, -2 }, { -399, 10, -2 }, { -161, 10, -2 }, { 24, 10, -1 }, { 9, 10, -1 }, { 57, 10, -2 }, { -138, 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 { 1105215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 89, 46, 93, 92, 16, 62, 86, 44, 53, 56, 75, 67, 74, 63, 55, 97, 78, 101, 84, 95, 57, 59, 41, 27, 87, 80, 91, 100, 38, 65, 70, 72, 71, 94, 34, 83, 21, 25, 50, 35, 61, 102, 37, 69, 42, 68, 73, 48, 98, 11, 66, 33, 76, 90, 29, 9, 58, 24, 3, 81, 85, 99, 12, 28, 79, 47, 40, 49, 51, 82, 5, 7, 39, 2, 60, 17, 19, 77, 43, 36, 26, 23, 32, 54, 45, 52, 20, 15, 13, 96, 18, 30, 64, 22, 14, 31, 10, 88, 4, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "10 0.49", "11 -0.11", "12 0.28", "13 0.38", "14 0.03", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.29", "26 -0.15", "27 0.14", "3 -0.68", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.65", "6 -0.75", "7 -0.56", "8 0.11", "9 0.31" } }, { 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 { 58, 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 { "9", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "4 6 8 9 10 rings", "6 11 14 16 17 18 22 rings", "6 15 20 21 23 24 26 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }