PC-Compounds ::= { { id { id cid 2469908 }, 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 }, element { cl, cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 26, 17, 21, 16, 6, 8, 11, 10, 9, 16, 30, 9, 12, 10, 13, 14, 15, 27, 28, 29, 31, 32, 33, 18, 34, 19, 35, 17, 36, 37, 20, 38, 20, 39, 40, 22, 23, 24, 25, 41, 26, 42, 26, 43 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 38193, 10, -4 }, { 86656, 10, -4 }, { 30057, 10, -4 }, { 12874, 10, -4 }, { -35775, 10, -4 }, { -31497, 10, -4 }, { -1831, 10, -4 }, { -25771, 10, -4 }, { -1435, 10, -3 }, { -18474, 10, -4 }, { -49051, 10, -4 }, { -28048, 10, -4 }, { -10253, 10, -4 }, { -52504, 10, -4 }, { -58992, 10, -4 }, { 1079, 10, -3 }, { 22335, 10, -4 }, { -65896, 10, -4 }, { -72386, 10, -4 }, { -75837, 10, -4 }, { 43268, 10, -4 }, { 48278, 10, -4 }, { 5149, 10, -3 }, { 61727, 10, -4 }, { 64938, 10, -4 }, { 70057, 10, -4 }, { -27103, 10, -4 }, { -20235, 10, -4 }, { -37379, 10, -4 }, { -1773, 10, -4 }, { -16503, 10, -4 }, { -2933, 10, -4 }, { -514, 10, -3 }, { -45377, 10, -4 }, { -56641, 10, -4 }, { 27943, 10, -4 }, { 18817, 10, -4 }, { -68577, 10, -4 }, { -8013, 10, -3 }, { -8626, 10, -3 }, { 47648, 10, -4 }, { 65733, 10, -4 }, { 71317, 10, -4 } }, y { { -7007, 10, -4 }, { -4914, 10, -4 }, { 10783, 10, -4 }, { -12129, 10, -4 }, { -2778, 10, -4 }, { -15565, 10, -4 }, { 4047, 10, -4 }, { 6338, 10, -4 }, { -951, 10, -4 }, { -1437, 10, -3 }, { -23, 10, -4 }, { 20937, 10, -4 }, { -26506, 10, -4 }, { 11703, 10, -4 }, { -8949, 10, -4 }, { -1537, 10, -4 }, { 7077, 10, -4 }, { 14502, 10, -4 }, { -6148, 10, -4 }, { 5577, 10, -4 }, { 6991, 10, -4 }, { -1228, 10, -4 }, { 11572, 10, -4 }, { -4925, 10, -4 }, { 7876, 10, -4 }, { -372, 10, -4 }, { 25043, 10, -4 }, { 25931, 10, -4 }, { 24039, 10, -4 }, { 13836, 10, -4 }, { -35135, 10, -4 }, { -25471, 10, -4 }, { -2896, 10, -3 }, { 18453, 10, -4 }, { -18116, 10, -4 }, { 1233, 10, -4 }, { 16199, 10, -4 }, { 23487, 10, -4 }, { -1309, 10, -3 }, { 7726, 10, -4 }, { 18077, 10, -4 }, { -11358, 10, -4 }, { 11516, 10, -4 } }, z { { 23793, 10, -4 }, { 368, 10, -4 }, { 978, 10, -4 }, { 22, 10, -3 }, { -1587, 10, -4 }, { -2286, 10, -4 }, { -8713, 10, -4 }, { -3793, 10, -4 }, { -6047, 10, -4 }, { -4999, 10, -4 }, { 1129, 10, -4 }, { -3551, 10, -4 }, { -6514, 10, -4 }, { 785, 10, -3 }, { -288, 10, -3 }, { -5618, 10, -4 }, { -10256, 10, -4 }, { 10564, 10, -4 }, { -167, 10, -4 }, { 6554, 10, -4 }, { 103, 10, -3 }, { 11047, 10, -4 }, { -9192, 10, -4 }, { 10843, 10, -4 }, { -9394, 10, -4 }, { 623, 10, -4 }, { 6542, 10, -4 }, { -9423, 10, -4 }, { -8333, 10, -4 }, { -11473, 10, -4 }, { -9102, 10, -4 }, { -14579, 10, -4 }, { 284, 10, -3 }, { 12374, 10, -4 }, { -8231, 10, -4 }, { -17663, 10, -4 }, { -15174, 10, -4 }, { 16047, 10, -4 }, { -3297, 10, -4 }, { 8721, 10, -4 }, { -16999, 10, -4 }, { 1865, 10, -3 }, { -17408, 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 "0025B0140000002D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889299, 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 { 35525, 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 18261116258098808241", "10299344 5 18186802483090246714", "10670039 82 15841557332049569635", "10674148 151 18411699894845954842", "10883706 142 16774082873741402279", "11524674 6 17561082535762471903", "11646440 116 17275108344548968769", "12166972 35 17895195527662043092", "12236239 1 18113617901949181117", "12516196 113 13334736838340654030", "13288520 33 11169913901520468159", "13533116 47 17676480636183435632", "13668630 136 14273456963913191792", "13685833 64 15647053759154935236", "13914758 101 14836134233981943626", "14123256 10 9439403528020201846", "14251764 18 18334576853857235308", "14251764 46 18202846556161458436", "14617045 38 16950562182127680874", "15183329 4 18408037420432002280", "15352257 5 15502095249902841352", "15419008 47 16702302334605301464", "15537594 2 17749099007348880074", "15849732 13 13479136804180983538", "20157964 124 13614525164968792364", "20281389 69 18408885152556024244", "20554085 129 17775564217337089743", "21033648 29 17059758014882108634", "21150785 3 8214140755132835158", "21267235 1 17749106669886676844", "21623969 137 15936407827853345226", "21781055 127 18057912202001018020", "22224240 67 17530684333557184282", "23198884 109 14692576511797896171", "23522609 53 18042992975937114060", "246663 6 16515686633064922730", "2838139 119 15554444089813339817", "4073 2 18261678194197692402", "4093350 32 17060062493414039382", "4339292 15 15338541839822049677", "5104073 3 18263644133276614793", "5385378 56 18200600193998552726", "54039377 194 17387118799118634186", "59755656 520 18343578568913987215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51213, 10, -2 }, { 2421, 10, -2 }, { 168, 10, -2 }, { 124, 10, -2 }, { 798, 10, -2 }, { 41, 10, -2 }, { -59, 10, -2 }, { -266, 10, -2 }, { -477, 10, -2 }, { -145, 10, -2 }, { 24, 10, -2 }, { 124, 10, -2 }, { 6, 10, -2 }, { -176, 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 { 1088598, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2876, 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 "2012.02.08" }, value ivec { 45, 28, 208, 96, 156, 158, 109, 142, 68, 187, 172, 223, 218, 230, 190, 90, 75, 84, 102, 11, 141, 46, 228, 111, 157, 74, 10, 107, 41, 139, 108, 15, 205, 81, 14, 130, 44, 200, 23, 162, 123, 201, 53, 227, 176, 170, 203, 165, 20, 24, 134, 214, 127, 65, 83, 219, 19, 95, 149, 171, 56, 6, 161, 61, 12, 117, 69, 211, 131, 163, 173, 98, 2, 159, 202, 64, 146, 197, 125, 189, 152, 57, 233, 86, 229, 138, 49, 37, 224, 144, 104, 199, 136, 22, 160, 110, 217, 178, 7, 115, 185, 192, 137, 198, 35, 8, 36, 114, 213, 70, 221, 87, 154, 120, 153, 129, 183, 174, 30, 188, 25, 76, 215, 191, 143, 73, 168, 193, 126, 39, 31, 232, 124, 4, 103, 29, 150, 92, 206, 225, 155, 43, 167, 135, 112, 216, 212, 63, 66, 62, 59, 140, 72, 207, 58, 119, 181, 145, 113, 80, 34, 5, 151, 13, 196, 79, 128, 55, 40, 50, 91, 16, 105, 194, 132, 78, 133, 209, 97, 52, 67, 99, 9, 220, 204, 88, 116, 148, 42, 60, 177, 89, 47, 106, 26, 222, 51, 175, 169, 166, 118, 1, 121, 85, 21, 38, 33, 18, 195, 184, 234, 226, 77, 122, 93, 100, 101, 231, 180, 27, 147, 54, 182, 71, 186, 32, 82, 94, 17, 3, 164, 210, 48, 179 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.11", "11 -0.02", "12 0.18", "13 0.18", "14 -0.15", "15 -0.15", "16 0.57", "17 0.34", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.08", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "3 -0.36", "30 0.37", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.59", "6 -0.71", "7 -0.49", "8 -0.33", "9 0.06" } }, { 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 { 6, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 5 6 8 9 10 rings", "6 11 14 15 18 19 20 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 2 } } }