PC-Compounds ::= { { id { id cid 16193343 }, 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 }, element { cl, s, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 16, 18, 17, 22, 8, 10, 13, 11, 17, 42, 15, 22, 25, 9, 31, 32, 11, 33, 34, 12, 35, 36, 37, 38, 19, 20, 39, 40, 41, 15, 16, 23, 24, 21, 18, 43, 44, 28, 46, 29, 47, 22, 45, 26, 48, 27, 49, 50, 51, 52, 27, 53, 30, 54, 30, 55, 56 }, order { single, single, single, double, double, 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, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -6106, 10, -4 }, { 6072, 10, -4 }, { -15762, 10, -4 }, { 55761, 10, -4 }, { -43345, 10, -4 }, { -15216, 10, -4 }, { 45027, 10, -4 }, { -34399, 10, -4 }, { -38155, 10, -4 }, { -36826, 10, -4 }, { -29044, 10, -4 }, { -27001, 10, -4 }, { -5578, 10, -3 }, { 20501, 10, -4 }, { 3268, 10, -3 }, { 20848, 10, -4 }, { -9719, 10, -4 }, { 4862, 10, -4 }, { -1579, 10, -3 }, { -29112, 10, -4 }, { 32555, 10, -4 }, { 45496, 10, -4 }, { 8605, 10, -4 }, { 32528, 10, -4 }, { 57559, 10, -4 }, { 8653, 10, -4 }, { 20607, 10, -4 }, { -6688, 10, -4 }, { -2001, 10, -3 }, { -8799, 10, -4 }, { -34072, 10, -4 }, { -24131, 10, -4 }, { -38004, 10, -4 }, { -48395, 10, -4 }, { -32089, 10, -4 }, { -4428, 10, -3 }, { -32423, 10, -4 }, { -29427, 10, -4 }, { -5404, 10, -3 }, { -61104, 10, -4 }, { -62639, 10, -4 }, { -9389, 10, -4 }, { 9881, 10, -4 }, { 9619, 10, -4 }, { 33124, 10, -4 }, { -14071, 10, -4 }, { -37825, 10, -4 }, { -971, 10, -4 }, { 41647, 10, -4 }, { 66127, 10, -4 }, { 59034, 10, -4 }, { 57277, 10, -4 }, { 20856, 10, -4 }, { 2042, 10, -4 }, { -21665, 10, -4 }, { -1709, 10, -4 } }, y { { -20205, 10, -4 }, { 16327, 10, -4 }, { 41319, 10, -4 }, { 11592, 10, -4 }, { -5893, 10, -4 }, { 26659, 10, -4 }, { -2711, 10, -4 }, { 3271, 10, -4 }, { 17912, 10, -4 }, { -18823, 10, -4 }, { 28016, 10, -4 }, { -18318, 10, -4 }, { -7673, 10, -4 }, { -1181, 10, -4 }, { -7054, 10, -4 }, { 9165, 10, -4 }, { 33472, 10, -4 }, { 30198, 10, -4 }, { -26618, 10, -4 }, { -9557, 10, -4 }, { 13121, 10, -4 }, { 7302, 10, -4 }, { -5403, 10, -4 }, { -17035, 10, -4 }, { -8845, 10, -4 }, { -15276, 10, -4 }, { -21122, 10, -4 }, { -26154, 10, -4 }, { -9094, 10, -4 }, { -17393, 10, -4 }, { 1176, 10, -4 }, { 2013, 10, -4 }, { 19848, 10, -4 }, { 19844, 10, -4 }, { -22427, 10, -4 }, { -26368, 10, -4 }, { 38193, 10, -4 }, { 26624, 10, -4 }, { -12044, 10, -4 }, { 18, 10, -2 }, { -1425, 10, -3 }, { 20291, 10, -4 }, { 38965, 10, -4 }, { 27949, 10, -4 }, { 20764, 10, -4 }, { -33547, 10, -4 }, { -3086, 10, -4 }, { -1098, 10, -4 }, { -21845, 10, -4 }, { -4643, 10, -4 }, { -6973, 10, -4 }, { -1959, 10, -3 }, { -28836, 10, -4 }, { -32613, 10, -4 }, { -2296, 10, -4 }, { -17028, 10, -4 } }, z { { 26938, 10, -4 }, { -12828, 10, -4 }, { -644, 10, -3 }, { -13282, 10, -4 }, { 4117, 10, -4 }, { 11587, 10, -4 }, { 1667, 10, -4 }, { 11084, 10, -4 }, { 8625, 10, -4 }, { 196, 10, -3 }, { 15569, 10, -4 }, { -9438, 10, -4 }, { 11637, 10, -4 }, { 3439, 10, -4 }, { 7549, 10, -4 }, { -7111, 10, -4 }, { 851, 10, -4 }, { -1359, 10, -4 }, { -9355, 10, -4 }, { -20085, 10, -4 }, { -12247, 10, -4 }, { -7999, 10, -4 }, { 9719, 10, -4 }, { 17498, 10, -4 }, { 6007, 10, -4 }, { 19581, 10, -4 }, { 23437, 10, -4 }, { -19914, 10, -4 }, { -30646, 10, -4 }, { -30559, 10, -4 }, { 21859, 10, -4 }, { 7493, 10, -4 }, { -2183, 10, -4 }, { 12016, 10, -4 }, { 11172, 10, -4 }, { -906, 10, -4 }, { 13335, 10, -4 }, { 26424, 10, -4 }, { 21538, 10, -4 }, { 12931, 10, -4 }, { 6172, 10, -4 }, { 1694, 10, -3 }, { -5573, 10, -4 }, { 8249, 10, -4 }, { -19955, 10, -4 }, { -1167, 10, -4 }, { -20579, 10, -4 }, { 6955, 10, -4 }, { 20922, 10, -4 }, { 66, 10, -3 }, { 16689, 10, -4 }, { 3947, 10, -4 }, { 3109, 10, -3 }, { -19845, 10, -4 }, { -38953, 10, -4 }, { -38778, 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 "00F7173F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735901, 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 { 35544, 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 { "10165383 225 16988578878963362043", "11828532 37 15624804167501686519", "12104220 1 18041283244699782188", "12107698 1 18340494486211052755", "12156800 1 16960199422471373207", "12422481 6 17984697823326587090", "12553582 1 18340195388324156604", "12788726 201 18124285273836933821", "13615921 28 18264210395082285575", "14114206 34 18264750177823922069", "14279260 333 18260827052302823314", "15403338 16 18186800288605000027", "19026451 147 16907751833205757023", "19319366 153 18115594901144130602", "20511986 3 18334571309055235944", "21033648 29 16917352506856865267", "23598288 3 18192699051764167825", "238918 7 17632026251432697991", "35225 105 17485894516250794557", "445580 8 18341049631955643971", "57527306 92 18412545444508807417", "6438718 38 18342185435893677512" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59642, 10, -2 }, { 959, 10, -2 }, { 4, 10, 0 }, { 281, 10, -2 }, { 555, 10, -2 }, { 345, 10, -2 }, { -92, 10, -2 }, { -76, 10, -2 }, { 134, 10, -2 }, { -248, 10, -2 }, { 21, 10, -2 }, { -102, 10, -2 }, { -201, 10, -2 }, { -289, 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 { 1232472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3437, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 24, 22, 66, 97, 148, 171, 123, 196, 14, 125, 194, 112, 106, 63, 113, 215, 34, 167, 35, 190, 203, 179, 200, 103, 208, 37, 161, 1, 204, 49, 156, 186, 33, 65, 128, 74, 3, 120, 165, 147, 110, 5, 191, 32, 135, 21, 177, 111, 102, 46, 80, 41, 85, 25, 172, 100, 43, 105, 122, 119, 89, 157, 86, 52, 109, 11, 56, 104, 126, 124, 107, 155, 199, 82, 130, 23, 94, 209, 151, 189, 29, 184, 101, 53, 75, 7, 212, 198, 163, 44, 187, 84, 137, 64, 96, 121, 99, 145, 140, 76, 182, 45, 9, 40, 39, 201, 61, 158, 67, 141, 213, 91, 4, 59, 88, 129, 195, 6, 79, 202, 176, 73, 60, 48, 116, 193, 38, 160, 169, 178, 183, 16, 211, 214, 83, 164, 166, 92, 181, 51, 127, 19, 206, 71, 18, 28, 93, 180, 144, 8, 170, 95, 26, 108, 58, 174, 42, 20, 57, 153, 62, 136, 77, 70, 192, 197, 152, 139, 142, 173, 36, 205, 78, 50, 131, 27, 12, 98, 30, 90, 15, 55, 149, 146, 54, 47, 175, 210, 168, 10, 81, 132, 154, 118, 31, 87, 68, 72, 162, 185, 188, 117, 134, 207, 159, 17, 115, 133, 69, 13, 143, 114, 138, 150 } } } } }, 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 -0.18", "10 0.41", "11 0.3", "12 -0.14", "13 0.27", "14 0.03", "15 0.12", "16 0.07", "17 0.57", "18 0.29", "19 -0.15", "2 -0.33", "20 -0.15", "21 -0.14", "22 0.62", "23 -0.15", "24 -0.15", "25 0.3", "26 0.18", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "42 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 -0.48", "8 0.27" } }, { 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 { 1, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 12 19 20 28 29 30 rings", "6 14 15 23 24 26 27 rings", "6 7 14 15 16 21 22 rings" } } }, count { heavy-atom 30, 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 } } }