PC-Compounds ::= { { id { id cid 68933465 }, 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 }, element { cl, cl, f, f, f, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 27 }, aid2 { 15, 20, 19, 25, 25, 18, 23, 16, 25, 24, 27, 28, 41, 28, 12, 16, 22, 14, 14, 17, 19, 15, 16, 18, 29, 20, 21, 21, 30, 31, 32, 33, 24, 34, 35, 26, 36, 28, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 8, lbottom 23, right 26, rtop 37, rbottom 28, 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 }, conformers { { x { { 16649, 10, -4 }, { -31811, 10, -4 }, { 18582, 10, -4 }, { 59893, 10, -4 }, { 39826, 10, -4 }, { -27251, 10, -4 }, { 47096, 10, -4 }, { -52338, 10, -4 }, { -48852, 10, -4 }, { -30402, 10, -4 }, { 40406, 10, -4 }, { 30102, 10, -4 }, { 8144, 10, -4 }, { 20875, 10, -4 }, { 25253, 10, -4 }, { 38012, 10, -4 }, { -354, 10, -3 }, { -15929, 10, -4 }, { 7442, 10, -4 }, { -16631, 10, -4 }, { -4946, 10, -4 }, { 52505, 10, -4 }, { -29756, 10, -4 }, { -44561, 10, -4 }, { 47187, 10, -4 }, { -49913, 10, -4 }, { -54333, 10, -4 }, { -41706, 10, -4 }, { -303, 10, -3 }, { -5325, 10, -4 }, { 57749, 10, -4 }, { 49773, 10, -4 }, { 58818, 10, -4 }, { -24677, 10, -4 }, { -25681, 10, -4 }, { 43698, 10, -4 }, { -60699, 10, -4 }, { -60024, 10, -4 }, { -60165, 10, -4 }, { -44836, 10, -4 }, { -43851, 10, -4 } }, y { { -14378, 10, -4 }, { 34985, 10, -4 }, { 33898, 10, -4 }, { -26449, 10, -4 }, { -33543, 10, -4 }, { 8213, 10, -4 }, { -14535, 10, -4 }, { 4459, 10, -4 }, { -40663, 10, -4 }, { -33081, 10, -4 }, { 6264, 10, -4 }, { 14889, 10, -4 }, { 15096, 10, -4 }, { 8804, 10, -4 }, { -3608, 10, -4 }, { -4975, 10, -4 }, { 8671, 10, -4 }, { 14742, 10, -4 }, { 27594, 10, -4 }, { 27242, 10, -4 }, { 33667, 10, -4 }, { 9498, 10, -4 }, { -4537, 10, -4 }, { -6871, 10, -4 }, { -22336, 10, -4 }, { -1916, 10, -3 }, { 7497, 10, -4 }, { -31384, 10, -4 }, { -988, 10, -4 }, { 43407, 10, -4 }, { 17323, 10, -4 }, { 13049, 10, -4 }, { 631, 10, -4 }, { -11842, 10, -4 }, { -5093, 10, -4 }, { -16826, 10, -4 }, { -20414, 10, -4 }, { 1682, 10, -3 }, { -339, 10, -4 }, { 8966, 10, -4 }, { -49023, 10, -4 } }, z { { -11248, 10, -4 }, { -5342, 10, -4 }, { -8707, 10, -4 }, { -12386, 10, -4 }, { -7927, 10, -4 }, { 761, 10, -3 }, { 2175, 10, -4 }, { -85, 10, -4 }, { 10081, 10, -4 }, { -946, 10, -4 }, { 10848, 10, -4 }, { 11094, 10, -4 }, { 145, 10, -3 }, { 3593, 10, -4 }, { -1402, 10, -4 }, { 3498, 10, -4 }, { 5544, 10, -4 }, { 3482, 10, -4 }, { -4703, 10, -4 }, { -2672, 10, -4 }, { -6764, 10, -4 }, { 18045, 10, -4 }, { 1851, 10, -4 }, { 1319, 10, -4 }, { -9924, 10, -4 }, { 198, 10, -3 }, { -13748, 10, -4 }, { 3285, 10, -4 }, { 10524, 10, -4 }, { -11575, 10, -4 }, { 12505, 10, -4 }, { 28017, 10, -4 }, { 18938, 10, -4 }, { 8209, 10, -4 }, { -8326, 10, -4 }, { -18717, 10, -4 }, { 1837, 10, -4 }, { -1438, 10, -3 }, { -18712, 10, -4 }, { -19007, 10, -4 }, { 1124, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041BD75900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 754169, 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 { 4574, 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 { "11135609 12 18337397153413321627", "11796584 16 18261380157467820873", "12107183 9 18339658806303717465", "12422481 6 17846500330999942559", "12623949 98 17988935482862927006", "13911882 115 18272367594623669210", "1454969 45 18265894851508023496", "14790565 3 17545601618281397716", "15352361 1 18410292553488605363", "15927050 60 17476637578044941821", "17492 89 18265901448408881219", "19141452 34 18339366262669484961", "19958102 18 18117263762770015949", "21307412 95 18339079294518955479", "22122407 14 16200147703572982561", "23379529 103 18409733993044423503", "23559900 14 18411695500134379905", "23572383 38 18339634633505549531", "2838139 119 8214145131583463760", "316301 35 18339359661431286538", "4280585 95 18335983086337685542", "5104073 3 18129372714370599776", "56633871 153 18340218461753965523", "59755656 520 17909551662492837929", "613672 6 18337936974540403639", "8863177 126 18343302522976320162", "9709674 26 18340764858259823373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51884, 10, -2 }, { 131, 10, -1 }, { 501, 10, -2 }, { 115, 10, -2 }, { 127, 10, -2 }, { 138, 10, -2 }, { -2, 10, -2 }, { 1115, 10, -2 }, { -24, 10, -2 }, { -303, 10, -2 }, { 93, 10, -2 }, { 96, 10, -2 }, { 9, 10, -2 }, { 309, 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 { 1087342, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 23, 12, 49, 44, 22, 36, 46, 33, 53, 71, 40, 34, 15, 72, 64, 70, 20, 19, 38, 4, 61, 68, 43, 27, 56, 63, 51, 6, 28, 62, 52, 18, 54, 2, 58, 29, 57, 16, 13, 17, 21, 9, 35, 26, 73, 42, 7, 11, 8, 55, 10, 24, 67, 3, 39, 60, 31, 48, 25, 47, 32, 37, 74, 41, 65, 30, 14, 66, 59, 5, 45, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.12", "10 -0.57", "11 0.31", "12 -0.71", "13 0.05", "14 0.23", "15 0.12", "16 -0.09", "17 -0.15", "18 0.08", "19 0.19", "2 -0.18", "20 0.18", "21 -0.15", "22 0.26", "23 0.42", "24 -0.06", "25 0.96", "26 -0.14", "27 0.28", "28 0.71", "29 0.15", "3 -0.19", "30 0.15", "37 0.15", "4 -0.34", "41 0.5", "5 -0.34", "6 -0.36", "7 -0.34", "8 -0.36", "9 -0.65" } }, { 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 { 8, 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 10 acceptor", "1 12 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 9 10 28 anion", "5 11 12 14 15 16 rings", "6 13 17 18 19 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }