PC-Compounds ::= { { id { id cid 9809729 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { cl, cl, cl, s, o, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 34, 36, 36, 37, 38, 38, 41, 41, 41, 42, 42, 42 }, aid2 { 35, 37, 39, 21, 23, 25, 41, 32, 42, 28, 40, 72, 40, 22, 23, 23, 28, 58, 27, 29, 34, 14, 15, 19, 43, 16, 44, 45, 17, 46, 47, 18, 48, 49, 18, 50, 51, 52, 53, 20, 54, 55, 21, 56, 57, 22, 24, 25, 26, 33, 32, 59, 28, 31, 30, 36, 31, 37, 60, 35, 35, 61, 40, 62, 63, 38, 64, 39, 39, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 60817, 10, -4 }, { -62672, 10, -4 }, { -94106, 10, -4 }, { 6674, 10, -4 }, { 27317, 10, -4 }, { 5, 10, 0 }, { -23015, 10, -4 }, { -48943, 10, -4 }, { -50544, 10, -4 }, { 5201, 10, -4 }, { -15581, 10, -4 }, { -49694, 10, -4 }, { 53368, 10, -4 }, { 63752, 10, -4 }, { 58612, 10, -4 }, { 77222, 10, -4 }, { 72092, 10, -4 }, { 82361, 10, -4 }, { 40153, 10, -4 }, { 34187, 10, -4 }, { 2104, 10, -3 }, { 1854, 10, -3 }, { -1972, 10, -4 }, { 28729, 10, -4 }, { 32843, 10, -4 }, { 34567, 10, -4 }, { -39404, 10, -4 }, { -2527, 10, -3 }, { -61328, 10, -4 }, { -57713, 10, -4 }, { -4352, 10, -3 }, { 44482, 10, -4 }, { 42759, 10, -4 }, { -49004, 10, -4 }, { 48578, 10, -4 }, { -7464, 10, -3 }, { -67863, 10, -4 }, { -84534, 10, -4 }, { -81221, 10, -4 }, { -49595, 10, -4 }, { 15817, 10, -4 }, { 61505, 10, -4 }, { 51592, 10, -4 }, { 60549, 10, -4 }, { 65087, 10, -4 }, { 59667, 10, -4 }, { 51393, 10, -4 }, { 84542, 10, -4 }, { 76217, 10, -4 }, { 70785, 10, -4 }, { 75815, 10, -4 }, { 84736, 10, -4 }, { 91677, 10, -4 }, { 33075, 10, -4 }, { 41657, 10, -4 }, { 32836, 10, -4 }, { 40877, 10, -4 }, { -18908, 10, -4 }, { 31427, 10, -4 }, { -37384, 10, -4 }, { 45903, 10, -4 }, { -39926, 10, -4 }, { -57497, 10, -4 }, { -77357, 10, -4 }, { -94933, 10, -4 }, { 8069, 10, -4 }, { 18618, 10, -4 }, { 11775, 10, -4 }, { 6952, 10, -3 }, { 58915, 10, -4 }, { 6507, 10, -3 }, { -49318, 10, -4 } }, y { { -43716, 10, -4 }, { 38936, 10, -4 }, { 30751, 10, -4 }, { 19118, 10, -4 }, { -19735, 10, -4 }, { -2467, 10, -3 }, { -14922, 10, -4 }, { -42762, 10, -4 }, { -25965, 10, -4 }, { -5669, 10, -4 }, { 6411, 10, -4 }, { -6834, 10, -4 }, { 30236, 10, -4 }, { 20169, 10, -4 }, { 37673, 10, -4 }, { 2684, 10, -3 }, { 44313, 10, -4 }, { 34294, 10, -4 }, { 23238, 10, -4 }, { 16859, 10, -4 }, { 1012, 10, -3 }, { -2677, 10, -4 }, { 5069, 10, -4 }, { -12601, 10, -4 }, { -20839, 10, -4 }, { -1398, 10, -3 }, { 132, 10, -3 }, { -3283, 10, -4 }, { 458, 10, -4 }, { 13524, 10, -4 }, { 13811, 10, -4 }, { -23562, 10, -4 }, { -30421, 10, -4 }, { -20917, 10, -4 }, { -31783, 10, -4 }, { -3471, 10, -4 }, { 23158, 10, -4 }, { 6257, 10, -4 }, { 19372, 10, -4 }, { -29706, 10, -4 }, { -27717, 10, -4 }, { -16696, 10, -4 }, { 37677, 10, -4 }, { 1555, 10, -3 }, { 12079, 10, -4 }, { 3068, 10, -3 }, { 45314, 10, -4 }, { 19272, 10, -4 }, { 33856, 10, -4 }, { 52342, 10, -4 }, { 48982, 10, -4 }, { 27079, 10, -4 }, { 39504, 10, -4 }, { 3054, 10, -3 }, { 15662, 10, -4 }, { 24454, 10, -4 }, { 9308, 10, -4 }, { 15698, 10, -4 }, { -7631, 10, -4 }, { 22355, 10, -4 }, { -36787, 10, -4 }, { -22842, 10, -4 }, { -2329, 10, -3 }, { -13654, 10, -4 }, { 3353, 10, -4 }, { -26292, 10, -4 }, { -38286, 10, -4 }, { -24723, 10, -4 }, { -18786, 10, -4 }, { -6064, 10, -4 }, { -19124, 10, -4 }, { -48763, 10, -4 } }, z { { -4372, 10, -4 }, { -7446, 10, -4 }, { -3481, 10, -4 }, { 9336, 10, -4 }, { 25079, 10, -4 }, { -24962, 10, -4 }, { -29, 10, -2 }, { -2536, 10, -4 }, { -17802, 10, -4 }, { 2149, 10, -4 }, { 3831, 10, -4 }, { 2662, 10, -4 }, { 16, 10, -2 }, { 6734, 10, -4 }, { -10757, 10, -4 }, { 9421, 10, -4 }, { -8042, 10, -4 }, { -2857, 10, -4 }, { -152, 10, -3 }, { 11013, 10, -4 }, { 7993, 10, -4 }, { 4126, 10, -4 }, { 4607, 10, -4 }, { 2166, 10, -4 }, { 1266, 10, -3 }, { -1044, 10, -3 }, { 56, 10, -4 }, { 234, 10, -4 }, { 1664, 10, -4 }, { -1691, 10, -4 }, { -2666, 10, -4 }, { -12545, 10, -4 }, { 10555, 10, -4 }, { 5983, 10, -4 }, { -2047, 10, -4 }, { 3455, 10, -4 }, { -3341, 10, -4 }, { 1766, 10, -4 }, { -158, 10, -3 }, { -6209, 10, -4 }, { 27772, 10, -4 }, { -27667, 10, -4 }, { 9489, 10, -4 }, { 1612, 10, -3 }, { -563, 10, -4 }, { -19152, 10, -4 }, { -13877, 10, -4 }, { 1246, 10, -3 }, { 17794, 10, -4 }, { -682, 10, -4 }, { -17231, 10, -4 }, { -10772, 10, -4 }, { -38, 10, -3 }, { -5653, 10, -4 }, { -9311, 10, -4 }, { 18821, 10, -4 }, { 15246, 10, -4 }, { 6291, 10, -4 }, { -18702, 10, -4 }, { -518, 10, -3 }, { 18795, 10, -4 }, { 1176, 10, -3 }, { 12471, 10, -4 }, { 6008, 10, -4 }, { 3112, 10, -4 }, { 20184, 10, -4 }, { 28271, 10, -4 }, { 37481, 10, -4 }, { -20515, 10, -4 }, { -27354, 10, -4 }, { -37714, 10, -4 }, { -10287, 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 "0095AF4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1074749, 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 { 66127, 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 { "10050765 1 18410291410673681707", "11093857 5 17532389718831269739", "11181472 205 18272093760130982817", "12522641 33 18410578431492759036", "12539765 74 18263931098134516492", "14068700 686 17908975857806853145", "14118638 360 18341606083866607431", "15064986 266 18411982490835672111", "15347591 1 18411136957028693063", "15439362 3 18408887369634361432", "19315958 150 18407761426583167173", "23559900 14 18201430359831960315", "24771293 8 18114460179781229140", "335507 130 18265337390358840957", "3411729 13 18408882962876544632", "4073 2 18187646955101742627", "5109719 28 18262810682479106072", "9831232 110 18201158724678741663", "99344 41 18336826498199322196" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82951, 10, -2 }, { 2826, 10, -2 }, { 617, 10, -2 }, { 162, 10, -2 }, { 3118, 10, -2 }, { 15, 10, -2 }, { 11, 10, -2 }, { 2094, 10, -2 }, { 622, 10, -2 }, { -942, 10, -2 }, { 11, 10, -1 }, { -3, 10, 0 }, { -145, 10, -2 }, { 95, 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 { 1758569, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4715, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 37, 50, 118, 123, 131, 106, 96, 109, 130, 22, 77, 34, 95, 136, 75, 100, 27, 45, 40, 70, 31, 88, 114, 94, 36, 90, 135, 89, 113, 9, 73, 83, 99, 98, 127, 97, 105, 10, 134, 108, 28, 120, 7, 17, 132, 52, 103, 30, 92, 53, 46, 72, 15, 104, 107, 111, 39, 43, 87, 119, 125, 102, 44, 6, 8, 128, 129, 85, 25, 78, 66, 121, 63, 62, 110, 116, 101, 80, 67, 126, 59, 21, 32, 112, 4, 55, 91, 54, 76, 117, 24, 48, 84, 68, 93, 42, 58, 33, 133, 47, 61, 122, 86, 16, 26, 64, 60, 41, 13, 69, 115, 124, 35, 51, 12, 82, 19, 65, 20, 74, 5, 14, 81, 29, 79, 18, 71, 11, 3, 38, 56, 49, 23, 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 { "41", "1 -0.18", "10 -0.57", "11 -0.49", "12 0.05", "2 -0.18", "20 0.18", "21 -0.14", "22 0.17", "23 0.44", "24 0.05", "25 0.08", "26 -0.15", "27 -0.24", "28 0.71", "29 -0.15", "3 -0.18", "31 -0.15", "32 0.08", "33 -0.15", "34 0.32", "35 0.18", "36 -0.15", "37 0.18", "38 -0.15", "39 0.18", "4 -0.08", "40 0.66", "41 0.28", "42 0.28", "5 -0.36", "58 0.37", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "64 0.15", "65 0.15", "7 -0.57", "72 0.5", "8 -0.65", "9 -0.57" } }, { 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 { 122, 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 { "13", "1 11 donor", "1 12 cation", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 40 anion", "5 12 27 29 30 31 rings", "5 4 10 21 22 23 rings", "6 13 14 15 16 17 18 rings", "6 24 25 26 32 33 35 rings", "6 29 30 36 37 38 39 rings" } } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }