PC-Compound ::= { id { id cid 4098204 }, 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 { cl, cl, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 25, 25, 26, 27, 27, 27 }, aid2 { 21, 24, 23, 26, 10, 14, 16, 17, 13, 15, 16, 17, 23, 39, 23, 25, 11, 13, 28, 12, 29, 30, 14, 31, 32, 33, 34, 35, 36, 17, 37, 38, 18, 19, 20, 21, 40, 22, 41, 24, 24, 42, 26, 27, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 13, below 28, 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 }, conformers { { x { { 60349, 10, -4 }, { 61081, 10, -4 }, { -5933, 10, -3 }, { 9118, 10, -4 }, { 4569, 10, -4 }, { -19162, 10, -4 }, { 2931, 10, -4 }, { -33569, 10, -4 }, { -48483, 10, -4 }, { 16944, 10, -4 }, { 22853, 10, -4 }, { 25, 10, -1 }, { 8243, 10, -4 }, { 12804, 10, -4 }, { -10001, 10, -4 }, { 9045, 10, -4 }, { -21293, 10, -4 }, { 21943, 10, -4 }, { 33707, 10, -4 }, { 22108, 10, -4 }, { 45938, 10, -4 }, { 34338, 10, -4 }, { -46092, 10, -4 }, { 46252, 10, -4 }, { -62155, 10, -4 }, { -69684, 10, -4 }, { -67457, 10, -4 }, { 24994, 10, -4 }, { 32029, 10, -4 }, { 15664, 10, -4 }, { 25891, 10, -4 }, { 34091, 10, -4 }, { 14076, 10, -4 }, { -164, 10, -4 }, { 4345, 10, -4 }, { 14685, 10, -4 }, { -11202, 10, -4 }, { -10602, 10, -4 }, { -33784, 10, -4 }, { 33375, 10, -4 }, { 12869, 10, -4 }, { 34397, 10, -4 }, { -80416, 10, -4 }, { -78131, 10, -4 }, { -62222, 10, -4 }, { -66093, 10, -4 } }, y { { -4138, 10, -4 }, { -27248, 10, -4 }, { 6865, 10, -4 }, { 3156, 10, -3 }, { -13456, 10, -4 }, { -7857, 10, -4 }, { 3455, 10, -4 }, { 4792, 10, -4 }, { -9444, 10, -4 }, { 22103, 10, -4 }, { 29804, 10, -4 }, { 43407, 10, -4 }, { 10427, 10, -4 }, { 44796, 10, -4 }, { 8137, 10, -4 }, { -7431, 10, -4 }, { 7, 10, -2 }, { -12196, 10, -4 }, { -6722, 10, -4 }, { -22094, 10, -4 }, { -11259, 10, -4 }, { -26629, 10, -4 }, { -191, 10, -4 }, { -21212, 10, -4 }, { -11326, 10, -4 }, { -34, 10, -2 }, { -21439, 10, -4 }, { 1884, 10, -3 }, { 25279, 10, -4 }, { 30588, 10, -4 }, { 51466, 10, -4 }, { 43322, 10, -4 }, { 3587, 10, -4 }, { 13891, 10, -4 }, { 49013, 10, -4 }, { 51028, 10, -4 }, { 18872, 10, -4 }, { 6187, 10, -4 }, { 12047, 10, -4 }, { 971, 10, -4 }, { -26361, 10, -4 }, { -3439, 10, -3 }, { -3127, 10, -4 }, { -19943, 10, -4 }, { -20925, 10, -4 }, { -31487, 10, -4 } }, z { { 11182, 10, -4 }, { -1147, 10, -3 }, { 11232, 10, -4 }, { 3832, 10, -4 }, { 19866, 10, -4 }, { -6826, 10, -4 }, { 3483, 10, -4 }, { 6826, 10, -4 }, { -5639, 10, -4 }, { -3651, 10, -4 }, { -15333, 10, -4 }, { -9186, 10, -4 }, { -7883, 10, -4 }, { -325, 10, -4 }, { 8603, 10, -4 }, { 10115, 10, -4 }, { 17, 10, -2 }, { 4875, 10, -4 }, { 976, 10, -3 }, { -4831, 10, -4 }, { 4817, 10, -4 }, { -9775, 10, -4 }, { 3143, 10, -4 }, { -495, 10, -3 }, { -6206, 10, -4 }, { 2202, 10, -4 }, { -1556, 10, -3 }, { 3008, 10, -4 }, { -19197, 10, -4 }, { -23579, 10, -4 }, { -16516, 10, -4 }, { -3056, 10, -4 }, { -14116, 10, -4 }, { -1402, 10, -3 }, { -5856, 10, -4 }, { 8462, 10, -4 }, { 6929, 10, -4 }, { 19369, 10, -4 }, { 13948, 10, -4 }, { 17438, 10, -4 }, { -8637, 10, -4 }, { -17387, 10, -4 }, { 3464, 10, -4 }, { -17478, 10, -4 }, { -25161, 10, -4 }, { -11442, 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 "003E889C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 617737, 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 { 35522, 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 { "11315621 136 18338792442312248727", "11578080 2 16517110612234384110", "12107183 9 18198636432683873105", "12166972 35 18272652342096466761", "12516196 113 18410012096123751162", "12616971 3 18341058475926335401", "13009979 54 17988372472716666545", "13149001 5 17895208734965487834", "13540713 4 17606136201773985315", "13590594 115 18263653878858713265", "1361 2 18411703201416975306", "14068700 675 18272654497858897393", "14170010 4 18335135431650422704", "14955137 171 18411985745391883450", "15021287 119 18412266121431829963", "15250474 111 18130220584270970575", "15849732 13 18131066013437069703", "1813 80 18338797819109396182", "18222031 100 18409167671457421986", "18365409 1 17629751529774829462", "18393751 57 18269814542142144922", "18681886 176 18412819196839174411", "20554085 129 17984417718645125504", "20612939 158 18261673766080777977", "21033648 29 17701517546966893233", "21304303 282 17047940699940523812", "21344244 246 18338803424416374596", "21424621 283 8069729789876622734", "21709351 56 18409443658051133431", "23559900 14 18340199778445553499", "24771293 8 18413385445628153024", "249057 3 18337674101853542161", "283562 15 17971480589974917426", "3004659 81 18411693297401680563", "338550 245 18060696221725690519", "4015057 19 18335986467210015129", "4017518 198 17981053226476417012", "4149490 64 18190179169578691275", "46194498 28 18261664961191937551", "465052 167 15626219113368005602", "513532 50 18059304253042620156", "54076057 127 18264501753147912523", "6004065 56 18408322215735177962", "67856867 119 18342455993517397129", "6823239 73 16081374085342759269", "7399639 24 18127115400341145130", "7471813 234 18412548695424978417", "9841814 1 18041270019640676081", "9981440 41 17617937379975767392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53069, 10, -2 }, { 1628, 10, -2 }, { 445, 10, -2 }, { 137, 10, -2 }, { 2409, 10, -2 }, { 639, 10, -2 }, { -3, 10, -2 }, { -1332, 10, -2 }, { 181, 10, -2 }, { -618, 10, -2 }, { 209, 10, -2 }, { -15, 10, -2 }, { -22, 10, -2 }, { -132, 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 { 109415, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3078, 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, 266, 57, 245, 151, 36, 287, 141, 181, 278, 185, 90, 84, 235, 116, 233, 256, 211, 202, 196, 95, 209, 260, 275, 236, 130, 270, 241, 223, 96, 259, 158, 257, 201, 279, 255, 169, 265, 55, 22, 92, 192, 271, 289, 67, 134, 26, 47, 187, 194, 225, 75, 228, 139, 19, 272, 269, 105, 239, 171, 198, 208, 224, 79, 234, 227, 89, 195, 120, 73, 118, 280, 69, 243, 135, 101, 288, 161, 220, 11, 64, 137, 112, 190, 221, 149, 244, 93, 222, 184, 251, 165, 132, 157, 207, 61, 182, 177, 262, 261, 237, 205, 88, 163, 104, 248, 110, 41, 21, 128, 66, 15, 56, 129, 33, 82, 230, 117, 264, 172, 136, 147, 63, 52, 263, 34, 153, 216, 108, 28, 246, 152, 204, 85, 138, 121, 249, 77, 167, 232, 162, 29, 81, 212, 146, 106, 148, 27, 125, 127, 217, 247, 40, 60, 20, 170, 250, 131, 199, 54, 168, 193, 133, 253, 284, 98, 252, 87, 5, 65, 43, 206, 50, 71, 164, 203, 30, 277, 173, 32, 115, 276, 14, 145, 273, 191, 16, 175, 17, 231, 74, 200, 39, 44, 37, 215, 76, 218, 282, 180, 102, 94, 183, 58, 91, 123, 119, 10, 179, 176, 8, 214, 189, 166, 254, 122, 140, 6, 83, 274, 144, 78, 113, 23, 156, 197, 9, 46, 142, 283, 285, 42, 159, 155, 3, 238, 99, 114, 7, 242, 188, 2, 174, 53, 59, 38, 72, 109, 45, 267, 107, 210, 80, 25, 12, 240, 49, 160, 86, 226, 103, 24, 18, 213, 68, 13, 178, 100, 126, 150, 186, 62, 124, 35, 70, 268, 31, 229, 143, 111, 281, 154, 97, 48, 286, 51, 219, 258, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.18", "10 0.28", "13 0.3", "14 0.28", "15 0.36", "16 0.54", "17 0.57", "18 0.09", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 -0.15", "23 0.44", "24 0.18", "25 0.05", "26 -0.11", "27 0.18", "3 -0.08", "39 0.37", "4 -0.56", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.57", "7 -0.66", "8 -0.49", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 3 9 23 25 26 rings", "5 4 10 11 12 14 rings", "6 18 19 20 21 22 24 rings" } } }, count { heavy-atom 27, 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 3 } }