PC-Compounds ::= { { id { id cid 3239188 }, 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 }, element { f, 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, 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, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 22, 6, 16, 12, 8, 12, 35, 16, 20, 20, 8, 9, 27, 28, 29, 30, 13, 14, 11, 12, 31, 32, 16, 33, 34, 15, 36, 17, 37, 18, 19, 18, 38, 39, 40, 41, 42, 21, 22, 23, 24, 25, 43, 26, 44, 26, 45, 46 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -17821, 10, -4 }, { -9971, 10, -4 }, { 6583, 10, -4 }, { 25763, 10, -4 }, { -1602, 10, -3 }, { -17678, 10, -4 }, { 23559, 10, -4 }, { 296, 10, -2 }, { 2749, 10, -3 }, { 12789, 10, -4 }, { -1872, 10, -4 }, { 14436, 10, -4 }, { 19596, 10, -4 }, { 38928, 10, -4 }, { 23232, 10, -4 }, { -9693, 10, -4 }, { 42565, 10, -4 }, { 34717, 10, -4 }, { 14846, 10, -4 }, { -20869, 10, -4 }, { -28882, 10, -4 }, { -27058, 10, -4 }, { -38531, 10, -4 }, { -34864, 10, -4 }, { -46338, 10, -4 }, { -44506, 10, -4 }, { 12608, 10, -4 }, { 26625, 10, -4 }, { 40544, 10, -4 }, { 2649, 10, -3 }, { 17401, 10, -4 }, { 18209, 10, -4 }, { -2507, 10, -4 }, { -6517, 10, -4 }, { 31733, 10, -4 }, { 10623, 10, -4 }, { 45112, 10, -4 }, { 51508, 10, -4 }, { 37662, 10, -4 }, { 5825, 10, -4 }, { 20261, 10, -4 }, { 11898, 10, -4 }, { -40235, 10, -4 }, { -33433, 10, -4 }, { -53856, 10, -4 }, { -50586, 10, -4 } }, y { { -27, 10, -3 }, { -16258, 10, -4 }, { -28326, 10, -4 }, { -18508, 10, -4 }, { -16702, 10, -4 }, { -4757, 10, -4 }, { 2695, 10, -4 }, { -11314, 10, -4 }, { 11297, 10, -4 }, { -32845, 10, -4 }, { -35276, 10, -4 }, { -26496, 10, -4 }, { 11263, 10, -4 }, { 19085, 10, -4 }, { 19217, 10, -4 }, { -22396, 10, -4 }, { 27041, 10, -4 }, { 27106, 10, -4 }, { 19289, 10, -4 }, { -5729, 10, -4 }, { 4081, 10, -4 }, { 6503, 10, -4 }, { 1124, 10, -3 }, { 16059, 10, -4 }, { 20795, 10, -4 }, { 23205, 10, -4 }, { 2026, 10, -4 }, { 7597, 10, -4 }, { -10797, 10, -4 }, { -17041, 10, -4 }, { -2647, 10, -3 }, { -42369, 10, -4 }, { -40231, 10, -4 }, { -41985, 10, -4 }, { -17633, 10, -4 }, { 5154, 10, -4 }, { 19084, 10, -4 }, { 33182, 10, -4 }, { 33363, 10, -4 }, { 25275, 10, -4 }, { 23471, 10, -4 }, { 9096, 10, -4 }, { 9531, 10, -4 }, { 17935, 10, -4 }, { 2635, 10, -3 }, { 30642, 10, -4 } }, z { { 19637, 10, -4 }, { -22761, 10, -4 }, { 16073, 10, -4 }, { 7407, 10, -4 }, { -1199, 10, -4 }, { -20639, 10, -4 }, { 19915, 10, -4 }, { 19328, 10, -4 }, { 8156, 10, -4 }, { -6885, 10, -4 }, { -10463, 10, -4 }, { 681, 10, -3 }, { -3235, 10, -4 }, { 8961, 10, -4 }, { -14102, 10, -4 }, { -10827, 10, -4 }, { -1905, 10, -4 }, { -13435, 10, -4 }, { -26432, 10, -4 }, { -7699, 10, -4 }, { -962, 10, -4 }, { 12662, 10, -4 }, { -8065, 10, -4 }, { 19166, 10, -4 }, { -156, 10, -3 }, { 12055, 10, -4 }, { 20385, 10, -4 }, { 29242, 10, -4 }, { 19347, 10, -4 }, { 28132, 10, -4 }, { -14528, 10, -4 }, { -679, 10, -3 }, { -20219, 10, -4 }, { -3139, 10, -4 }, { -764, 10, -4 }, { -3745, 10, -4 }, { 1789, 10, -3 }, { -1386, 10, -4 }, { -21818, 10, -4 }, { -2481, 10, -3 }, { -34984, 10, -4 }, { -29148, 10, -4 }, { -18669, 10, -4 }, { 29766, 10, -4 }, { -709, 10, -3 }, { 17121, 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 "00316D1400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 450898, 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 { 30447, 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 { "10382601 240 18113611275384323040", "11244481 83 17315100816461081415", "11582403 64 15263916881047422066", "11640471 11 18342728637365782595", "12156800 1 13557731115590277982", "12422481 6 18117815752220060152", "12539773 59 17613993414850556350", "12633257 1 16515401906191873032", "12788726 201 17834120027734431119", "13383661 66 9359378907030496349", "13965767 371 18264187180715647952", "14123250 116 17975694214479187696", "14251764 38 17975973168648602285", "15463212 79 18266735981554616048", "20739085 24 17981317898617646002", "21475661 188 17827346688558241365", "21756936 100 17245574509261624180", "21860390 5 18119534236653078497", "3493558 16 17263826002645174137", "35225 105 17616854287896537312", "444769 64 17895746435740183592", "469060 322 13124191640622270844", "474 4 18198615541419405107", "50150288 127 14359668803016794597", "5048184 11 18340201985504978728", "5951187 136 16128081240253449977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50111, 10, -2 }, { 815, 10, -2 }, { 436, 10, -2 }, { 236, 10, -2 }, { 381, 10, -2 }, { 293, 10, -2 }, { -25, 10, -2 }, { -899, 10, -2 }, { 204, 10, -2 }, { -21, 10, -1 }, { -94, 10, -2 }, { -33, 10, -2 }, { -23, 10, -2 }, { -235, 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 { 1075042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2774, 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, 268, 270, 266, 305, 58, 75, 309, 177, 96, 199, 278, 162, 259, 215, 52, 140, 6, 13, 262, 246, 195, 21, 144, 301, 134, 288, 105, 299, 5, 34, 171, 197, 84, 175, 158, 285, 99, 91, 119, 145, 211, 260, 295, 167, 165, 193, 178, 117, 251, 78, 69, 280, 250, 146, 22, 57, 247, 19, 153, 207, 311, 70, 183, 245, 294, 73, 238, 313, 192, 269, 209, 23, 182, 170, 284, 89, 196, 102, 76, 31, 4, 93, 33, 205, 147, 36, 86, 225, 80, 150, 141, 16, 18, 221, 14, 64, 51, 110, 187, 124, 292, 217, 20, 219, 49, 61, 174, 216, 138, 92, 206, 63, 66, 191, 290, 314, 228, 241, 166, 188, 135, 298, 7, 274, 184, 126, 253, 222, 2, 306, 125, 289, 252, 235, 10, 111, 302, 244, 35, 264, 249, 88, 87, 142, 60, 118, 263, 202, 29, 227, 24, 130, 275, 179, 46, 11, 40, 68, 109, 234, 242, 112, 74, 114, 157, 223, 194, 129, 169, 254, 53, 38, 181, 156, 273, 136, 281, 261, 30, 15, 180, 293, 77, 189, 271, 220, 122, 258, 230, 45, 39, 100, 297, 37, 133, 213, 185, 72, 312, 3, 190, 101, 65, 27, 104, 283, 226, 44, 267, 214, 257, 204, 198, 279, 8, 71, 160, 25, 233, 210, 300, 308, 212, 9, 106, 265, 67, 163, 41, 164, 176, 79, 151, 255, 248, 54, 218, 103, 161, 137, 243, 115, 287, 224, 232, 12, 48, 203, 276, 127, 121, 240, 56, 208, 85, 231, 310, 59, 303, 28, 149, 148, 98, 131, 42, 307, 139, 90, 17, 107, 143, 120, 94, 200, 237, 108, 186, 256, 154, 50, 123, 201, 296, 236, 81, 291, 159, 113, 83, 277, 172, 132, 272, 95, 286, 82, 152, 116, 128, 239, 32, 97, 304, 155, 62, 229, 26, 282, 47, 168, 173, 55, 43 } } } } }, 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 -0.19", "10 0.06", "11 0.18", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.3", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.02", "20 0.46", "21 0.05", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.41", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 8, 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 { "6", "1 3 acceptor", "1 4 donor", "3 5 6 20 cation", "5 2 5 6 16 20 rings", "6 21 22 23 24 25 26 rings", "6 9 13 14 15 17 18 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 6 } } }