PC-Compounds ::= { { id { id cid 6603703 }, 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 { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24 }, aid2 { 15, 18, 21, 50, 23, 51, 20, 48, 49, 9, 10, 11, 15, 9, 12, 13, 25, 10, 12, 14, 26, 11, 13, 14, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 16, 40, 17, 41, 42, 19, 21, 19, 20, 43, 22, 44, 45, 23, 24, 46, 24, 47 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 16, bottom 5, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 20, bottom 19, below 43, parity counterclockwise, 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 { { -512, 10, -4 }, { -27201, 10, -4 }, { -53772, 10, -4 }, { -5334, 10, -4 }, { 17448, 10, -4 }, { 35064, 10, -4 }, { 41161, 10, -4 }, { 36317, 10, -4 }, { 20195, 10, -4 }, { 26274, 10, -4 }, { 21444, 10, -4 }, { 43617, 10, -4 }, { 38797, 10, -4 }, { 44863, 10, -4 }, { 2733, 10, -4 }, { -6169, 10, -4 }, { -20685, 10, -4 }, { -13529, 10, -4 }, { -24299, 10, -4 }, { -16108, 10, -4 }, { -30608, 10, -4 }, { -37902, 10, -4 }, { -44076, 10, -4 }, { -47716, 10, -4 }, { 36884, 10, -4 }, { 47295, 10, -4 }, { 39021, 10, -4 }, { 17475, 10, -4 }, { 145, 10, -2 }, { 24501, 10, -4 }, { 23747, 10, -4 }, { 15681, 10, -4 }, { 19516, 10, -4 }, { 5424, 10, -3 }, { 41158, 10, -4 }, { 32882, 10, -4 }, { 49337, 10, -4 }, { 55508, 10, -4 }, { 43302, 10, -4 }, { 966, 10, -4 }, { -4624, 10, -4 }, { -4359, 10, -4 }, { -12978, 10, -4 }, { -2552, 10, -3 }, { -16748, 10, -4 }, { -41047, 10, -4 }, { -58196, 10, -4 }, { -6738, 10, -4 }, { 3512, 10, -4 }, { -18233, 10, -4 }, { -49467, 10, -4 } }, y { { 14301, 10, -4 }, { -27951, 10, -4 }, { -20973, 10, -4 }, { 40975, 10, -4 }, { -1121, 10, -4 }, { -4, 10, -1 }, { 6956, 10, -4 }, { -17762, 10, -4 }, { -1175, 10, -4 }, { 9752, 10, -4 }, { -14898, 10, -4 }, { 6893, 10, -4 }, { -17702, 10, -4 }, { -68, 10, -2 }, { 1677, 10, -4 }, { -8954, 10, -4 }, { -5096, 10, -4 }, { 18986, 10, -4 }, { 8383, 10, -4 }, { 31506, 10, -4 }, { -14916, 10, -4 }, { 11628, 10, -4 }, { -1148, 10, -3 }, { 1769, 10, -4 }, { -4009, 10, -4 }, { 14719, 10, -4 }, { -27537, 10, -4 }, { 8434, 10, -4 }, { -8909, 10, -4 }, { 10045, 10, -4 }, { 19706, 10, -4 }, { -23045, 10, -4 }, { -15208, 10, -4 }, { 5105, 10, -4 }, { 1671, 10, -3 }, { -25594, 10, -4 }, { -19921, 10, -4 }, { -8832, 10, -4 }, { -6839, 10, -4 }, { 2192, 10, -4 }, { -18474, 10, -4 }, { -10211, 10, -4 }, { 21711, 10, -4 }, { 36343, 10, -4 }, { 28875, 10, -4 }, { 21853, 10, -4 }, { 4514, 10, -4 }, { 48978, 10, -4 }, { 36744, 10, -4 }, { -28565, 10, -4 }, { -29571, 10, -4 } }, z { { -438, 10, -4 }, { -3357, 10, -4 }, { -1423, 10, -4 }, { -3091, 10, -4 }, { 2711, 10, -4 }, { -15284, 10, -4 }, { 6577, 10, -4 }, { 579, 10, -3 }, { -12514, 10, -4 }, { 9286, 10, -4 }, { 8504, 10, -4 }, { -8603, 10, -4 }, { -9385, 10, -4 }, { 12366, 10, -4 }, { 5412, 10, -4 }, { -999, 10, -4 }, { 121, 10, -4 }, { 3494, 10, -4 }, { 1988, 10, -4 }, { -4873, 10, -4 }, { -1165, 10, -4 }, { 3139, 10, -4 }, { -236, 10, -4 }, { 1979, 10, -4 }, { -2609, 10, -3 }, { 11284, 10, -4 }, { 9941, 10, -4 }, { -17057, 10, -4 }, { -1775, 10, -3 }, { 20115, 10, -4 }, { 5418, 10, -4 }, { 3988, 10, -4 }, { 19305, 10, -4 }, { -10669, 10, -4 }, { -12837, 10, -4 }, { -14187, 10, -4 }, { -11462, 10, -4 }, { 10673, 10, -4 }, { 23223, 10, -4 }, { 16251, 10, -4 }, { 4155, 10, -4 }, { -11698, 10, -4 }, { 14125, 10, -4 }, { -2097, 10, -4 }, { -15502, 10, -4 }, { 5033, 10, -4 }, { 2837, 10, -4 }, { -9241, 10, -4 }, { -5872, 10, -4 }, { -7005, 10, -4 }, { -2911, 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 "0064C3B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 709731, 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 { 68366, 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 { "10319926 262 18124854804265665954", "10369192 42 17415823937915792296", "10498660 4 18408602539381065261", "10616163 171 18339362967912558387", "11045515 52 18040432192266010037", "11552529 35 16988277711335155375", "11578080 2 17605246597851355780", "12107183 9 17614555939433157042", "12166972 35 17530681026400704916", "12173636 292 18049718512512595885", "12236239 1 17967250897233250482", "12403259 226 18341327786886055936", "12553582 1 18409169926394243483", "12633257 1 17987808392870003841", "12788726 201 18334303041197444664", "128620 24 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10, -2 }, { 106, 10, -2 }, { 259, 10, -2 }, { 214, 10, -2 }, { 13, 10, -2 }, { -442, 10, -2 }, { -7, 10, -2 }, { 241, 10, -2 }, { 37, 10, -2 }, { -131, 10, -2 }, { -8, 10, -2 }, { -14, 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 { 1046094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2445, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "15 0.28", "16 0.14", "17 -0.14", "18 0.42", "19 -0.14", "2 -0.53", "20 0.27", "21 0.08", "22 -0.15", "23 0.08", "24 -0.15", "3 -0.53", "4 -0.99", "46 0.15", "47 0.15", "48 0.36", "49 0.36", "50 0.45", "51 0.45" } }, { 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 { 4, 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 1 15 16 17 18 19 rings", "6 17 19 21 22 23 24 rings", "6 5 6 7 9 10 12 rings", "6 5 6 8 9 11 13 rings", "6 5 7 8 10 11 14 rings", "6 6 7 8 12 13 14 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }