PC-Compounds ::= { { id { id cid 6857724 }, 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 }, element { o, o, o, o, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 13, 20, 25, 27, 57, 28, 58, 32, 59, 32, 25, 26, 54, 10, 14, 15, 18, 13, 17, 33, 12, 14, 16, 34, 15, 19, 16, 35, 36, 37, 38, 39, 40, 41, 20, 21, 22, 23, 42, 43, 44, 45, 23, 24, 46, 47, 48, 49, 50, 51, 25, 52, 53, 27, 28, 29, 30, 31, 32, 31, 55, 56 }, order { single, single, double, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 15, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 14, bottom 16, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 15, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 10, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 10, top 20, bottom 21, below 22, parity clockwise, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -33333, 10, -4 }, { -15631, 10, -4 }, { 14192, 10, -4 }, { 40015, 10, -4 }, { 30502, 10, -4 }, { 77867, 10, -4 }, { 66721, 10, -4 }, { 21475, 10, -4 }, { -41914, 10, -4 }, { -30062, 10, -4 }, { -5492, 10, -3 }, { -45669, 10, -4 }, { -32598, 10, -4 }, { -55686, 10, -4 }, { -42302, 10, -4 }, { -46511, 10, -4 }, { -25776, 10, -4 }, { -40723, 10, -4 }, { -50989, 10, -4 }, { -23767, 10, -4 }, { -12246, 10, -4 }, { -35559, 10, -4 }, { -32428, 10, -4 }, { -1472, 10, -4 }, { 12196, 10, -4 }, { 35168, 10, -4 }, { 44201, 10, -4 }, { 39308, 10, -4 }, { 5769, 10, -3 }, { 52796, 10, -4 }, { 61987, 10, -4 }, { 6747, 10, -3 }, { -21804, 10, -4 }, { -64824, 10, -4 }, { -2462, 10, -3 }, { -57844, 10, -4 }, { -63776, 10, -4 }, { -32709, 10, -4 }, { -50106, 10, -4 }, { -47621, 10, -4 }, { -49182, 10, -4 }, { -46997, 10, -4 }, { -52764, 10, -4 }, { -43708, 10, -4 }, { -60361, 10, -4 }, { -892, 10, -3 }, { -13288, 10, -4 }, { -31622, 10, -4 }, { -37199, 10, -4 }, { -45182, 10, -4 }, { -31876, 10, -4 }, { -384, 10, -3 }, { -124, 10, -4 }, { 18775, 10, -4 }, { 56288, 10, -4 }, { 72444, 10, -4 }, { 47329, 10, -4 }, { 35318, 10, -4 }, { 84402, 10, -4 } }, y { { 22711, 10, -4 }, { -33619, 10, -4 }, { -2446, 10, -4 }, { -8259, 10, -4 }, { 14024, 10, -4 }, { 6771, 10, -4 }, { -12067, 10, -4 }, { -453, 10, -4 }, { -4105, 10, -4 }, { -567, 10, -4 }, { 13643, 10, -4 }, { 1919, 10, -3 }, { 13501, 10, -4 }, { -1396, 10, -4 }, { 704, 10, -3 }, { 15595, 10, -4 }, { -12145, 10, -4 }, { -17855, 10, -4 }, { 31136, 10, -4 }, { -24894, 10, -4 }, { -8574, 10, -4 }, { -15746, 10, -4 }, { -2725, 10, -3 }, { -5972, 10, -4 }, { -2696, 10, -4 }, { 2834, 10, -4 }, { -1178, 10, -4 }, { 10031, 10, -4 }, { 2086, 10, -4 }, { 13293, 10, -4 }, { 9321, 10, -4 }, { -1956, 10, -4 }, { 854, 10, -4 }, { 18222, 10, -4 }, { 16796, 10, -4 }, { -7279, 10, -4 }, { -3433, 10, -4 }, { 813, 10, -3 }, { 5167, 10, -4 }, { 25923, 10, -4 }, { 891, 10, -3 }, { -20329, 10, -4 }, { 3955, 10, -3 }, { 34575, 10, -4 }, { 28779, 10, -4 }, { -16764, 10, -4 }, { 13, 10, -3 }, { -2401, 10, -3 }, { -7372, 10, -4 }, { -1923, 10, -3 }, { -36995, 10, -4 }, { 2845, 10, -4 }, { -1446, 10, -3 }, { -3368, 10, -4 }, { 18902, 10, -4 }, { 11904, 10, -4 }, { -9745, 10, -4 }, { 18893, 10, -4 }, { 3975, 10, -4 } }, z { { -4706, 10, -4 }, { 4357, 10, -4 }, { 23891, 10, -4 }, { -17546, 10, -4 }, { 23796, 10, -4 }, { -16152, 10, -4 }, { -22282, 10, -4 }, { 1661, 10, -4 }, { -9496, 10, -4 }, { 241, 10, -4 }, { -297, 10, -4 }, { -11478, 10, -4 }, { 6515, 10, -4 }, { -3166, 10, -4 }, { -20269, 10, -4 }, { 12234, 10, -4 }, { 9711, 10, -4 }, { -15203, 10, -4 }, { -19063, 10, -4 }, { 1284, 10, -4 }, { 1628, 10, -3 }, { 2094, 10, -3 }, { -10562, 10, -4 }, { 5903, 10, -4 }, { 11792, 10, -4 }, { 3078, 10, -4 }, { -665, 10, -3 }, { 14185, 10, -4 }, { -5237, 10, -4 }, { 15598, 10, -4 }, { 5887, 10, -4 }, { -15245, 10, -4 }, { -6845, 10, -4 }, { 338, 10, -4 }, { 13197, 10, -4 }, { 5765, 10, -4 }, { -10315, 10, -4 }, { -25463, 10, -4 }, { -27755, 10, -4 }, { 15768, 10, -4 }, { 20422, 10, -4 }, { -23734, 10, -4 }, { -12278, 10, -4 }, { -2649, 10, -3 }, { -24199, 10, -4 }, { 22808, 10, -4 }, { 2287, 10, -3 }, { 26998, 10, -4 }, { 27765, 10, -4 }, { 17141, 10, -4 }, { -15288, 10, -4 }, { -134, 10, -4 }, { -873, 10, -4 }, { -7714, 10, -4 }, { 24227, 10, -4 }, { 7341, 10, -4 }, { -23741, 10, -4 }, { 30701, 10, -4 }, { -22913, 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 "0068A3FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1365984, 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 { 60975, 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 { "10 15 11386370365986795566", "105312 117 18408035204582630271", "10670039 82 18259702302428435270", "10674148 151 16486972848351093787", "10864689 126 18119797028649698196", "11135926 11 17703526410888838606", "11475781 23 18343008987863214120", "12082328 90 17822019739653037162", "12166972 35 14549009992555879026", "13690498 29 18198907100499811799", "13761468 95 18193842535626414309", "13782708 43 17703784868613297582", "14068700 675 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264, 10, -2 }, { 224, 10, -2 }, { 3057, 10, -2 }, { 42, 10, -2 }, { -7, 10, -2 }, { -711, 10, -2 }, { 841, 10, -2 }, { -515, 10, -2 }, { 6, 10, -1 }, { 148, 10, -2 }, { -2, 10, -2 }, { 189, 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 { 1362742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3263, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 17, 20, 3, 9, 19, 7, 13, 12, 15, 11, 4, 16, 10, 8, 5, 14, 2, 6 } } } } }, 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 -0.56", "12 0.28", "13 0.28", "17 0.06", "18 -0.29", "2 -0.57", "20 0.49", "23 -0.14", "24 0.06", "25 0.57", "26 0.12", "27 0.08", "28 0.08", "29 0.09", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.63", "4 -0.53", "42 0.15", "5 -0.53", "51 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.45", "58 0.45", "59 0.5", "6 -0.65", "7 -0.57", "8 -0.55", "9 0.14" } }, { 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 { 7, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 6 7 32 anion", "6 26 27 28 29 30 31 rings", "6 9 10 17 18 20 23 rings", "9 1 9 10 11 12 13 14 15 16 rings" } } }, count { heavy-atom 32, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }