PC-Compounds ::= { { id { id cid 32778 }, 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, 58 }, element { s, o, o, o, o, o, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 9, 19, 18, 27, 11, 30, 8, 16, 17, 18, 44, 18, 45, 24, 27, 54, 28, 13, 14, 32, 33, 15, 34, 35, 16, 36, 37, 17, 38, 39, 40, 41, 42, 43, 22, 23, 21, 25, 26, 24, 46, 47, 25, 48, 26, 49, 50, 51, 52, 53, 28, 29, 30, 55, 31, 56, 57, 58 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 58 }, conformers { { x { { -12174, 10, -4 }, { 11054, 10, -4 }, { -942, 10, -3 }, { -17796, 10, -4 }, { -16971, 10, -4 }, { 1046, 10, -4 }, { 32305, 10, -4 }, { 21901, 10, -4 }, { 1841, 10, -4 }, { -3172, 10, -3 }, { -11086, 10, -4 }, { 61823, 10, -4 }, { 54473, 10, -4 }, { 57272, 10, -4 }, { 39509, 10, -4 }, { 4491, 10, -3 }, { 31937, 10, -4 }, { 11774, 10, -4 }, { -23091, 10, -4 }, { -40336, 10, -4 }, { -49545, 10, -4 }, { -23438, 10, -4 }, { -31366, 10, -4 }, { -43279, 10, -4 }, { -3206, 10, -3 }, { -39988, 10, -4 }, { -1911, 10, -3 }, { -8393, 10, -4 }, { 5136, 10, -4 }, { 10628, 10, -4 }, { 24165, 10, -4 }, { 60965, 10, -4 }, { 72511, 10, -4 }, { 592, 10, -2 }, { 56083, 10, -4 }, { 5565, 10, -3 }, { 65422, 10, -4 }, { 35135, 10, -4 }, { 37867, 10, -4 }, { 43997, 10, -4 }, { 4667, 10, -3 }, { 21487, 10, -4 }, { 35384, 10, -4 }, { 21945, 10, -4 }, { 3422, 10, -4 }, { -52907, 10, -4 }, { -58648, 10, -4 }, { -17057, 10, -4 }, { -31205, 10, -4 }, { -40742, 10, -4 }, { -50563, 10, -4 }, { -32226, 10, -4 }, { -46357, 10, -4 }, { -32956, 10, -4 }, { 10187, 10, -4 }, { 28994, 10, -4 }, { 23872, 10, -4 }, { 30377, 10, -4 } }, y { { 38322, 10, -4 }, { 20165, 10, -4 }, { 40047, 10, -4 }, { 49196, 10, -4 }, { -22041, 10, -4 }, { -41699, 10, -4 }, { 12849, 10, -4 }, { 20959, 10, -4 }, { 32455, 10, -4 }, { -25898, 10, -4 }, { -36864, 10, -4 }, { 1503, 10, -4 }, { -1167, 10, -3 }, { 12901, 10, -4 }, { -10886, 10, -4 }, { 20207, 10, -4 }, { 135, 10, -4 }, { 2404, 10, -3 }, { 24544, 10, -4 }, { 2806, 10, -4 }, { -8824, 10, -4 }, { 14579, 10, -4 }, { 2364, 10, -3 }, { -20656, 10, -4 }, { 3711, 10, -4 }, { 1277, 10, -3 }, { -26207, 10, -4 }, { -32173, 10, -4 }, { -3376, 10, -3 }, { -39794, 10, -4 }, { -44357, 10, -4 }, { 4529, 10, -4 }, { -317, 10, -4 }, { -17111, 10, -4 }, { -17899, 10, -4 }, { 9403, 10, -4 }, { 20237, 10, -4 }, { -20561, 10, -4 }, { -9912, 10, -4 }, { 29482, 10, -4 }, { 2328, 10, -3 }, { -3229, 10, -4 }, { 1191, 10, -4 }, { 24396, 10, -4 }, { 35573, 10, -4 }, { -12133, 10, -4 }, { -5675, 10, -4 }, { 15065, 10, -4 }, { 31242, 10, -4 }, { -17743, 10, -4 }, { -28815, 10, -4 }, { -3977, 10, -4 }, { 12157, 10, -4 }, { -29823, 10, -4 }, { -30942, 10, -4 }, { -37275, 10, -4 }, { -54149, 10, -4 }, { -45266, 10, -4 } }, z { { 4168, 10, -4 }, { 13922, 10, -4 }, { 18301, 10, -4 }, { -3606, 10, -4 }, { -20099, 10, -4 }, { 16341, 10, -4 }, { -2238, 10, -4 }, { -6499, 10, -4 }, { -3664, 10, -4 }, { -2795, 10, -4 }, { 11592, 10, -4 }, { -7109, 10, -4 }, { -4976, 10, -4 }, { 1922, 10, -4 }, { -2134, 10, -4 }, { -3409, 10, -4 }, { -9527, 10, -4 }, { 2294, 10, -4 }, { 2334, 10, -4 }, { -542, 10, -4 }, { -2083, 10, -4 }, { 12088, 10, -4 }, { -8859, 10, -4 }, { -9563, 10, -4 }, { 1065, 10, -3 }, { -10297, 10, -4 }, { -872, 10, -3 }, { -624, 10, -4 }, { -4088, 10, -4 }, { 6914, 10, -4 }, { 10305, 10, -4 }, { -1762, 10, -3 }, { -5409, 10, -4 }, { 3302, 10, -4 }, { -13871, 10, -4 }, { 12187, 10, -4 }, { 2426, 10, -4 }, { -4876, 10, -4 }, { 8679, 10, -4 }, { 2412, 10, -4 }, { -13811, 10, -4 }, { -10102, 10, -4 }, { -19891, 10, -4 }, { -16051, 10, -4 }, { -1333, 10, -3 }, { 7835, 10, -4 }, { -7345, 10, -4 }, { 20864, 10, -4 }, { -16616, 10, -4 }, { -19812, 10, -4 }, { -10164, 10, -4 }, { 18331, 10, -4 }, { -19082, 10, -4 }, { 6496, 10, -4 }, { -13211, 10, -4 }, { 17106, 10, -4 }, { 15185, 10, -4 }, { 1341, 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 "0000800A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 279242, 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 { 55888, 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 { "10305334 12 18130239159724768421", "11513181 2 17698156253552522534", "12788726 201 18410852188054477698", "13122387 1 18267587914102976671", "13402501 40 18270965755409700015", "13947930 73 17680153168229218403", "14117953 113 16609974934276192750", "14251757 5 18264497359058901188", "14394314 77 18412549803958966497", "144659 178 18191874628982348932", "14725015 67 18051123993716270647", "15001296 14 18194120720261978426", "15320467 1 18410293627188218318", "15322534 239 18409450319023897470", "15351339 4 18334844039594518050", "16120349 306 18268998587400217856", "16719943 64 18335979869797694346", "17627616 140 18262796264004705410", "20764821 26 18265630937945262690", "20775438 99 17119140653312605199", "325973 47 17977950416639593726", "437795 70 17984164594852855726", "437795 96 17475788127612150936", "463206 1 18193563491289618865", "474144 1 17969764329037629218", "5265222 85 18261396714752266341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58756, 10, -2 }, { 1089, 10, -2 }, { 73, 10, -1 }, { 13, 10, -1 }, { 12, 10, 0 }, { 21, 10, -1 }, { -17, 10, -2 }, { -166, 10, -2 }, { 281, 10, -2 }, { -165, 10, -2 }, { -202, 10, -2 }, { -51, 10, -2 }, { 32, 10, -2 }, { -124, 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 { 1209159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3355, 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, 235, 161, 107, 105, 228, 247, 230, 134, 153, 9, 220, 273, 227, 266, 38, 262, 232, 208, 216, 86, 229, 279, 111, 88, 66, 151, 251, 241, 253, 258, 280, 150, 106, 32, 125, 211, 126, 265, 221, 40, 131, 154, 234, 202, 206, 122, 281, 15, 155, 268, 256, 83, 267, 39, 168, 288, 231, 13, 128, 87, 165, 295, 242, 22, 147, 169, 263, 296, 214, 75, 148, 136, 293, 246, 274, 24, 236, 239, 29, 183, 291, 290, 114, 93, 19, 245, 294, 159, 133, 71, 272, 14, 164, 199, 184, 149, 170, 226, 109, 278, 197, 135, 97, 82, 119, 238, 16, 254, 52, 26, 92, 43, 209, 142, 188, 117, 173, 286, 270, 145, 141, 94, 129, 207, 95, 271, 269, 190, 195, 217, 203, 158, 255, 285, 292, 249, 261, 287, 166, 42, 156, 213, 112, 102, 25, 143, 177, 181, 58, 103, 132, 73, 45, 218, 61, 157, 277, 130, 110, 250, 225, 193, 56, 30, 123, 201, 77, 108, 224, 121, 187, 200, 243, 120, 185, 222, 12, 189, 283, 163, 175, 171, 192, 178, 257, 194, 127, 240, 104, 55, 215, 96, 68, 282, 179, 101, 275, 204, 99, 4, 180, 70, 98, 205, 41, 182, 138, 233, 27, 244, 84, 167, 85, 191, 162, 17, 65, 18, 146, 116, 47, 223, 57, 118, 20, 176, 259, 53, 51, 74, 172, 21, 276, 174, 212, 2, 91, 62, 252, 284, 289, 264, 49, 219, 113, 237, 8, 196, 11, 69, 248, 137, 115, 54, 37, 3, 144, 23, 33, 36, 80, 124, 44, 90, 28, 10, 152, 34, 31, 60, 210, 48, 59, 260, 5, 64, 186, 46, 89, 67, 35, 78, 140, 79, 139, 81, 160, 76, 100, 50, 7, 198, 63, 6, 72 } } } } }, 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 1.45", "10 -0.73", "11 -0.41", "16 0.27", "17 0.27", "18 0.87", "19 -0.01", "2 -0.57", "20 -0.14", "21 0.14", "22 -0.15", "23 -0.15", "24 0.3", "25 -0.15", "26 -0.15", "27 0.72", "28 0.2", "29 -0.15", "3 -0.65", "30 -0.04", "31 0.18", "4 -0.65", "44 0.37", "45 0.42", "48 0.15", "49 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "6 -0.02", "7 -0.55", "8 -0.42", "9 -0.79" } }, { 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 { 114, 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 { "11", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 donor", "5 6 11 28 29 30 rings", "6 19 20 22 23 25 26 rings", "7 7 12 13 14 15 16 17 rings" } } }, count { heavy-atom 31, 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 } } }