PC-Compounds ::= { { id { id cid 10289076 }, 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 }, element { s, s, f, f, f, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 10, 16, 15, 19, 30, 30, 30, 28, 32, 33, 57, 33, 11, 16, 11, 12, 13, 14, 34, 35, 15, 36, 37, 18, 38, 39, 40, 41, 17, 20, 21, 42, 43, 44, 25, 27, 23, 45, 24, 46, 23, 24, 30, 48, 49, 26, 47, 28, 31, 29, 50, 29, 51, 52, 53, 54, 33, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 23596, 10, -4 }, { 3676, 10, -3 }, { -47968, 10, -4 }, { -49041, 10, -4 }, { -45734, 10, -4 }, { -20465, 10, -4 }, { -45942, 10, -4 }, { -47064, 10, -4 }, { 21076, 10, -4 }, { 37776, 10, -4 }, { 3448, 10, -3 }, { 50926, 10, -4 }, { 43909, 10, -4 }, { 54415, 10, -4 }, { 39351, 10, -4 }, { 14392, 10, -4 }, { 118, 10, -4 }, { 68119, 10, -4 }, { 19514, 10, -4 }, { -7077, 10, -4 }, { -649, 10, -3 }, { -27487, 10, -4 }, { -20879, 10, -4 }, { -20292, 10, -4 }, { 9766, 10, -4 }, { -368, 10, -3 }, { 15817, 10, -4 }, { -7378, 10, -4 }, { 2372, 10, -4 }, { -42245, 10, -4 }, { -13986, 10, -4 }, { -26, 10, -1 }, { -40656, 10, -4 }, { 58763, 10, -4 }, { 51208, 10, -4 }, { 53772, 10, -4 }, { 45449, 10, -4 }, { 46849, 10, -4 }, { 54154, 10, -4 }, { 4723, 10, -3 }, { 30414, 10, -4 }, { 75964, 10, -4 }, { 68625, 10, -4 }, { 70222, 10, -4 }, { -2147, 10, -4 }, { -1542, 10, -4 }, { 12566, 10, -4 }, { -26312, 10, -4 }, { -25372, 10, -4 }, { 23277, 10, -4 }, { -348, 10, -4 }, { -20678, 10, -4 }, { -19893, 10, -4 }, { -9479, 10, -4 }, { -24828, 10, -4 }, { -21099, 10, -4 }, { -55516, 10, -4 } }, y { { 20721, 10, -4 }, { -24643, 10, -4 }, { 21049, 10, -4 }, { 13973, 10, -4 }, { 35087, 10, -4 }, { -15227, 10, -4 }, { -32839, 10, -4 }, { -20966, 10, -4 }, { 7768, 10, -4 }, { 14306, 10, -4 }, { 7789, 10, -4 }, { 16222, 10, -4 }, { 957, 10, -4 }, { 4874, 10, -4 }, { -12912, 10, -4 }, { 14292, 10, -4 }, { 16381, 10, -4 }, { 6669, 10, -4 }, { -21826, 10, -4 }, { 15166, 10, -4 }, { 19607, 10, -4 }, { 20407, 10, -4 }, { 1718, 10, -3 }, { 2162, 10, -3 }, { -23962, 10, -4 }, { -21763, 10, -4 }, { -1749, 10, -3 }, { -17426, 10, -4 }, { -1529, 10, -3 }, { 22559, 10, -4 }, { -24096, 10, -4 }, { -22951, 10, -4 }, { -25235, 10, -4 }, { 16923, 10, -4 }, { 25803, 10, -4 }, { -133, 10, -4 }, { 7359, 10, -4 }, { 4361, 10, -4 }, { -4768, 10, -4 }, { -17066, 10, -4 }, { -12052, 10, -4 }, { 6806, 10, -4 }, { 16045, 10, -4 }, { -1563, 10, -4 }, { 1267, 10, -3 }, { 20421, 10, -4 }, { -27454, 10, -4 }, { 16178, 10, -4 }, { 24061, 10, -4 }, { -15771, 10, -4 }, { -11844, 10, -4 }, { -32231, 10, -4 }, { -15027, 10, -4 }, { -26849, 10, -4 }, { -17402, 10, -4 }, { -3274, 10, -3 }, { -34491, 10, -4 } }, z { { 10677, 10, -4 }, { -8584, 10, -4 }, { -14756, 10, -4 }, { 5718, 10, -4 }, { 1699, 10, -4 }, { 4296, 10, -4 }, { 22389, 10, -4 }, { 2984, 10, -4 }, { -11551, 10, -4 }, { 3476, 10, -4 }, { -8224, 10, -4 }, { 9917, 10, -4 }, { -17315, 10, -4 }, { 19754, 10, -4 }, { -22246, 10, -4 }, { -2302, 10, -4 }, { -234, 10, -3 }, { 26091, 10, -4 }, { -4763, 10, -4 }, { -14228, 10, -4 }, { 9513, 10, -4 }, { -241, 10, -3 }, { -14264, 10, -4 }, { 9478, 10, -4 }, { -14508, 10, -4 }, { -11521, 10, -4 }, { 797, 10, -3 }, { 121, 10, -3 }, { 10955, 10, -4 }, { -2446, 10, -4 }, { -22071, 10, -4 }, { 14931, 10, -4 }, { 12471, 10, -4 }, { 2273, 10, -4 }, { 1527, 10, -3 }, { -12645, 10, -4 }, { -26096, 10, -4 }, { 27679, 10, -4 }, { 14534, 10, -4 }, { -28627, 10, -4 }, { -28502, 10, -4 }, { 1846, 10, -3 }, { 31714, 10, -4 }, { 32991, 10, -4 }, { -23592, 10, -4 }, { 19142, 10, -4 }, { -24421, 10, -4 }, { -23619, 10, -4 }, { 18771, 10, -4 }, { 15691, 10, -4 }, { 20895, 10, -4 }, { -19085, 10, -4 }, { -23724, 10, -4 }, { -31666, 10, -4 }, { 24294, 10, -4 }, { 15597, 10, -4 }, { 21027, 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 "009CFFB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 660558, 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 { 45734, 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 { "1100329 8 18118967979612100299", "11112241 14 17417232334331343304", "11578080 2 17846769716107918994", "12422481 6 18410567392994129602", "12788726 201 17972615538803177196", "13140716 1 18338233748444077090", "13692114 37 18340765932581616823", "13726171 33 18118144647952726484", "144659 39 18336532851015724232", "15968369 153 18272647957140598629", "17492 54 18048057185239861438", "17980427 23 18189037842276097188", "20691752 17 17240490182071981127", "20775438 99 18268128882751881583", "20905425 154 18265635306549618471", "22182313 1 18272098201210763438", "23559900 14 18340498781352870492", "244849 19 18060426802832312244", "3052486 1 17822308897508264223", "4340502 62 18341608174951509228", "460360 51 18409167697322197178", "469060 322 17896333560914065737", "508706 21 18334021596654555687", "5265222 85 18196936798255790808", "57828716 16 17240486926507830930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64241, 10, -2 }, { 1131, 10, -2 }, { 426, 10, -2 }, { 217, 10, -2 }, { 371, 10, -2 }, { 73, 10, -2 }, { -24, 10, -2 }, { -325, 10, -2 }, { -527, 10, -2 }, { -437, 10, -2 }, { -12, 10, -2 }, { 127, 10, -2 }, { 9, 10, -1 }, { 354, 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 { 1342854, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3696, 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, 47, 9, 5, 49, 135, 37, 129, 31, 75, 14, 24, 100, 15, 17, 32, 78, 138, 34, 44, 134, 65, 70, 74, 127, 141, 18, 63, 72, 119, 13, 39, 147, 61, 20, 77, 4, 123, 59, 11, 68, 46, 99, 126, 88, 52, 22, 107, 28, 111, 143, 2, 104, 36, 122, 8, 27, 132, 29, 10, 73, 108, 76, 7, 69, 125, 45, 67, 120, 48, 16, 12, 84, 23, 128, 140, 21, 62, 64, 92, 86, 3, 53, 133, 81, 114, 93, 142, 105, 91, 58, 94, 85, 96, 42, 136, 102, 148, 19, 103, 139, 106, 60, 144, 89, 95, 109, 6, 25, 112, 82, 55, 51, 137, 43, 80, 110, 116, 66, 87, 90, 97, 113, 131, 145, 121, 101, 57, 30, 79, 40, 124, 38, 35, 41, 130, 71, 117, 33, 98, 146, 83, 26, 54, 56, 50, 118, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 -0.14", "11 0.05", "12 0.18", "13 0.18", "15 0.23", "16 0.33", "17 0.05", "19 0.1", "2 -0.33", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.34", "30 1.16", "31 0.14", "32 0.34", "33 0.66", "4 -0.34", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "57 0.5", "6 -0.36", "7 -0.65", "8 -0.57", "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 { 11, 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 18 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 33 anion", "5 1 9 10 11 16 rings", "6 17 20 21 22 23 24 rings", "6 19 25 26 27 28 29 rings" } } }, count { heavy-atom 33, 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 1 } } }