PC-Compounds ::= { { id { id cid 3216691 }, 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 }, element { s, o, o, o, o, n, n, 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, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 15, 22, 13, 19, 27, 18, 25, 29, 8, 13, 39, 14, 16, 18, 9, 10, 30, 11, 31, 32, 12, 33, 34, 12, 35, 36, 37, 38, 14, 15, 40, 17, 19, 20, 21, 41, 26, 23, 24, 42, 22, 43, 44, 25, 45, 25, 46, 28, 47, 48, 49, 53, 50, 51, 52 }, order { single, single, double, 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, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, triple, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 13, bottom 15, below 40, parity any, 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 }, conformers { { x { { 636, 10, -3 }, { 17296, 10, -4 }, { -8076, 10, -4 }, { 261, 10, -3 }, { -52912, 10, -4 }, { 24992, 10, -4 }, { -5916, 10, -4 }, { 35741, 10, -4 }, { 39089, 10, -4 }, { 48844, 10, -4 }, { 48451, 10, -4 }, { 54388, 10, -4 }, { 16542, 10, -4 }, { 6303, 10, -4 }, { 1165, 10, -3 }, { -18108, 10, -4 }, { 20679, 10, -4 }, { -654, 10, -3 }, { -18757, 10, -4 }, { -29153, 10, -4 }, { 23288, 10, -4 }, { 16154, 10, -4 }, { -30453, 10, -4 }, { -40849, 10, -4 }, { -415, 10, -2 }, { -19308, 10, -4 }, { -7251, 10, -4 }, { -29741, 10, -4 }, { -63821, 10, -4 }, { 32891, 10, -4 }, { 3026, 10, -3 }, { 44456, 10, -4 }, { 55796, 10, -4 }, { 47666, 10, -4 }, { 56236, 10, -4 }, { 42895, 10, -4 }, { 51244, 10, -4 }, { 65332, 10, -4 }, { 24028, 10, -4 }, { 4358, 10, -4 }, { 25384, 10, -4 }, { -28745, 10, -4 }, { 30068, 10, -4 }, { 1623, 10, -3 }, { -30971, 10, -4 }, { -49025, 10, -4 }, { -7471, 10, -4 }, { -15464, 10, -4 }, { 2216, 10, -4 }, { -67404, 10, -4 }, { -61333, 10, -4 }, { -72061, 10, -4 }, { -39, 10, -1 } }, y { { -23278, 10, -4 }, { -586, 10, -4 }, { 21549, 10, -4 }, { -21838, 10, -4 }, { 18822, 10, -4 }, { 10629, 10, -4 }, { -6779, 10, -4 }, { 17688, 10, -4 }, { 30759, 10, -4 }, { 9962, 10, -4 }, { 26785, 10, -4 }, { 13231, 10, -4 }, { 1949, 10, -4 }, { -4529, 10, -4 }, { -17596, 10, -4 }, { 5, 10, -4 }, { -26188, 10, -4 }, { -15406, 10, -4 }, { 13934, 10, -4 }, { -76, 10, -2 }, { -37585, 10, -4 }, { -37272, 10, -4 }, { 20258, 10, -4 }, { -1275, 10, -4 }, { 12654, 10, -4 }, { -16475, 10, -4 }, { 25292, 10, -4 }, { -17551, 10, -4 }, { 10442, 10, -4 }, { 19492, 10, -4 }, { 36116, 10, -4 }, { 37406, 10, -4 }, { 13676, 10, -4 }, { -82, 10, -3 }, { 34333, 10, -4 }, { 25886, 10, -4 }, { 5625, 10, -4 }, { 13416, 10, -4 }, { 11614, 10, -4 }, { 2247, 10, -4 }, { -2454, 10, -3 }, { -18464, 10, -4 }, { -45596, 10, -4 }, { -44587, 10, -4 }, { 31112, 10, -4 }, { -7784, 10, -4 }, { 16488, 10, -4 }, { 32047, 10, -4 }, { 30541, 10, -4 }, { 4444, 10, -4 }, { 4286, 10, -4 }, { 17009, 10, -4 }, { -18495, 10, -4 } }, z { { 23536, 10, -4 }, { -1827, 10, -3 }, { -3255, 10, -4 }, { -20715, 10, -4 }, { 12622, 10, -4 }, { 533, 10, -4 }, { -4323, 10, -4 }, { -5995, 10, -4 }, { 1092, 10, -4 }, { -5196, 10, -4 }, { 12491, 10, -4 }, { 8642, 10, -4 }, { -6262, 10, -4 }, { 2953, 10, -4 }, { 8272, 10, -4 }, { 74, 10, -4 }, { 2403, 10, -4 }, { -15684, 10, -4 }, { 452, 10, -4 }, { 391, 10, -3 }, { 10545, 10, -4 }, { 22325, 10, -4 }, { 4667, 10, -4 }, { 8125, 10, -4 }, { 8505, 10, -4 }, { -22506, 10, -4 }, { -16988, 10, -4 }, { -28357, 10, -4 }, { 16404, 10, -4 }, { -16416, 10, -4 }, { 4723, 10, -4 }, { -579, 10, -3 }, { -12827, 10, -4 }, { -6677, 10, -4 }, { 14008, 10, -4 }, { 21896, 10, -4 }, { 15884, 10, -4 }, { 8634, 10, -4 }, { 10599, 10, -4 }, { 11374, 10, -4 }, { -7201, 10, -4 }, { 3975, 10, -4 }, { 7906, 10, -4 }, { 30281, 10, -4 }, { 4976, 10, -4 }, { 11027, 10, -4 }, { -23485, 10, -4 }, { -19572, 10, -4 }, { -18541, 10, -4 }, { 7968, 10, -4 }, { 25115, 10, -4 }, { 19382, 10, -4 }, { -3353, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0031153300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035211, 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 { 45684, 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 { "10006869 2 18267021644578302601", "11421498 54 18125986403051329927", "12035759 4 18128234870027493677", "12160290 23 17390516542950533934", "12633257 1 17617106806726465313", "12788726 201 17542806642411320534", "12930653 34 18189066428781886507", "12977781 61 15214396977539691739", "13383668 40 16155092903842322939", "133893 2 17827320403205357130", "13583140 156 17970901159641196135", "14178342 30 18115319989257458027", "14251757 17 16414348056499899856", "15420108 30 18201999911192410845", "15842332 3 18199727220420752359", "19319366 153 18411418410086929976", "20511986 3 18341041965813950229", "21756936 100 18192716859315853072", "229495 10 18190445091761495437", "23419403 2 16951676983317173967", "23558518 356 17836924873180780880", "23559900 14 17315086463107535713", "25147074 1 18201140097310178263", "25222932 49 18190765157837155403", "266924 1 18270661160629719119", "3380486 77 17252532201387526976", "3411729 13 18340779143516307017", "34934 24 18412830192187235461", "392239 28 18045797937863578051", "394222 165 18342746173817609530", "4340502 62 18114474413328689147", "469060 322 17968648440979024381", "5104073 3 18120111506935365913", "58807428 26 18334011722535512704", "59755656 520 18114463482990296328", "633830 44 18339363067170936572", "79837 15 18116154561622602586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56722, 10, -2 }, { 1013, 10, -2 }, { 429, 10, -2 }, { 228, 10, -2 }, { 242, 10, -2 }, { 239, 10, -2 }, { -1, 10, 0 }, { -935, 10, -2 }, { 5, 10, 0 }, { -379, 10, -2 }, { 155, 10, -2 }, { 16, 10, -1 }, { 157, 10, -2 }, { -203, 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 { 1191914, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3197, 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, 195, 161, 254, 189, 217, 302, 212, 146, 261, 167, 288, 197, 200, 138, 188, 281, 69, 269, 61, 317, 286, 101, 199, 104, 295, 62, 74, 242, 305, 258, 155, 319, 232, 290, 90, 191, 216, 72, 81, 233, 256, 318, 226, 176, 192, 144, 297, 172, 160, 303, 86, 309, 265, 154, 246, 24, 162, 22, 53, 164, 50, 180, 147, 178, 133, 249, 279, 112, 276, 310, 316, 267, 202, 159, 149, 268, 111, 96, 252, 221, 285, 308, 66, 170, 257, 114, 36, 139, 151, 140, 137, 250, 185, 168, 158, 145, 193, 272, 294, 264, 275, 13, 320, 171, 70, 314, 292, 91, 48, 298, 307, 263, 82, 223, 273, 33, 278, 280, 206, 119, 284, 240, 46, 201, 255, 182, 205, 282, 175, 31, 283, 163, 65, 306, 58, 218, 42, 10, 293, 236, 35, 187, 93, 179, 251, 190, 241, 78, 99, 47, 203, 21, 301, 253, 15, 148, 235, 75, 150, 84, 98, 16, 52, 88, 63, 291, 129, 184, 51, 56, 14, 238, 227, 43, 113, 271, 174, 194, 270, 299, 37, 287, 173, 230, 44, 71, 304, 225, 234, 109, 259, 45, 274, 134, 77, 312, 229, 94, 107, 243, 219, 2, 40, 106, 244, 209, 57, 207, 277, 142, 157, 224, 239, 80, 177, 116, 214, 132, 25, 228, 19, 30, 68, 248, 266, 183, 38, 11, 18, 131, 143, 186, 204, 83, 28, 165, 32, 247, 105, 166, 237, 141, 95, 136, 126, 79, 211, 153, 124, 115, 181, 92, 120, 85, 169, 128, 103, 34, 29, 7, 122, 260, 196, 60, 108, 220, 117, 3, 311, 76, 110, 262, 315, 5, 215, 210, 55, 152, 125, 198, 102, 222, 289, 300, 245, 100, 54, 231, 41, 97, 23, 39, 135, 89, 313, 59, 49, 67, 64, 156, 20, 130, 213, 4, 87, 127, 296, 73, 26, 123, 121, 8, 17, 6, 27, 9, 118, 12, 208 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "13 0.57", "14 0.54", "15 -0.14", "16 0.12", "17 -0.15", "18 0.74", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.11", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.1", "27 0.28", "28 -0.18", "29 0.28", "3 -0.36", "39 0.37", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "53 0.18", "6 -0.73", "7 -0.48", "8 0.3" } }, { 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 { "9", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 15 17 21 22 rings", "5 8 9 10 11 12 rings", "6 16 19 20 23 24 25 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }