PC-Compounds ::= { { id { id cid 981 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 5, 6, 7, 9, 20, 21, 18, 37, 19, 38, 22, 46, 47, 26, 29, 48, 29, 30, 49, 30, 20, 23, 24, 24, 25, 23, 40, 41, 26, 27, 42, 19, 20, 31, 21, 32, 33, 22, 34, 35, 36, 25, 39, 26, 28, 29, 43, 30, 44, 45 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 19, bottom 20, below 31, parity any, type tetrahedral }, tetrahedral { center 19, above 4, top 18, bottom 21, below 32, parity any, type tetrahedral }, tetrahedral { center 20, above 2, top 14, bottom 18, below 33, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 19, bottom 22, below 34, parity any, type tetrahedral }, tetrahedral { center 27, above 17, top 28, bottom 29, below 43, 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 }, conformers { { x { { -64242, 10, -4 }, { -28551, 10, -4 }, { -21829, 10, -4 }, { -4467, 10, -3 }, { -51487, 10, -4 }, { -67008, 10, -4 }, { -76518, 10, -4 }, { 34238, 10, -4 }, { -62487, 10, -4 }, { 51167, 10, -4 }, { 71585, 10, -4 }, { 60838, 10, -4 }, { 50256, 10, -4 }, { -5884, 10, -4 }, { 10735, 10, -4 }, { 5359, 10, -4 }, { 38277, 10, -4 }, { -2432, 10, -3 }, { -39145, 10, -4 }, { -19562, 10, -4 }, { -39298, 10, -4 }, { -52354, 10, -4 }, { 5545, 10, -4 }, { -227, 10, -3 }, { 15667, 10, -4 }, { 2966, 10, -3 }, { 52592, 10, -4 }, { 58266, 10, -4 }, { 59565, 10, -4 }, { 55875, 10, -4 }, { -19499, 10, -4 }, { -4455, 10, -3 }, { -20142, 10, -4 }, { -37104, 10, -4 }, { -54112, 10, -4 }, { -607, 10, -2 }, { -26146, 10, -4 }, { -39956, 10, -4 }, { -9416, 10, -4 }, { 13899, 10, -4 }, { -3118, 10, -4 }, { 34287, 10, -4 }, { 54589, 10, -4 }, { 6913, 10, -3 }, { 5386, 10, -3 }, { -73818, 10, -4 }, { -85354, 10, -4 }, { 55878, 10, -4 }, { 59338, 10, -4 } }, y { { 23547, 10, -4 }, { -895, 10, -4 }, { -35714, 10, -4 }, { -28585, 10, -4 }, { 14172, 10, -4 }, { 20401, 10, -4 }, { 1617, 10, -3 }, { -11667, 10, -4 }, { 38076, 10, -4 }, { -17636, 10, -4 }, { -11724, 10, -4 }, { 38712, 10, -4 }, { 26813, 10, -4 }, { -7666, 10, -4 }, { 2141, 10, -4 }, { -18983, 10, -4 }, { 1655, 10, -4 }, { -24044, 10, -4 }, { -21332, 10, -4 }, { -11616, 10, -4 }, { -6345, 10, -4 }, { 305, 10, -4 }, { -1111, 10, -3 }, { 293, 10, -4 }, { -4937, 10, -4 }, { -5466, 10, -4 }, { 2334, 10, -4 }, { 15417, 10, -4 }, { -9552, 10, -4 }, { 27237, 10, -4 }, { -2528, 10, -3 }, { -24077, 10, -4 }, { -12751, 10, -4 }, { -4009, 10, -4 }, { -949, 10, -4 }, { -4077, 10, -4 }, { -34702, 10, -4 }, { -26054, 10, -4 }, { 4405, 10, -4 }, { -21456, 10, -4 }, { -23035, 10, -4 }, { 6205, 10, -4 }, { 1514, 10, -4 }, { 1459, 10, -3 }, { 1767, 10, -3 }, { 25616, 10, -4 }, { 2043, 10, -3 }, { -2524, 10, -3 }, { 46418, 10, -4 } }, z { { 78, 10, -3 }, { -2578, 10, -4 }, { -6239, 10, -4 }, { 13559, 10, -4 }, { 4143, 10, -4 }, { -14839, 10, -4 }, { 829, 10, -3 }, { -15258, 10, -4 }, { 4105, 10, -4 }, { 14549, 10, -4 }, { 6694, 10, -4 }, { 2984, 10, -4 }, { -13197, 10, -4 }, { -2717, 10, -4 }, { 8274, 10, -4 }, { -20321, 10, -4 }, { 3119, 10, -4 }, { 14, 10, -2 }, { 274, 10, -3 }, { -6015, 10, -4 }, { 5266, 10, -4 }, { 1291, 10, -4 }, { -9367, 10, -4 }, { 7795, 10, -4 }, { -2401, 10, -4 }, { -5414, 10, -4 }, { 1238, 10, -4 }, { 6817, 10, -4 }, { 7647, 10, -4 }, { -2343, 10, -4 }, { 11165, 10, -4 }, { -6392, 10, -4 }, { -16894, 10, -4 }, { 15764, 10, -4 }, { -9443, 10, -4 }, { 6847, 10, -4 }, { -14892, 10, -4 }, { 21677, 10, -4 }, { 14797, 10, -4 }, { -25227, 10, -4 }, { -24148, 10, -4 }, { 11286, 10, -4 }, { -9518, 10, -4 }, { 8073, 10, -4 }, { 16602, 10, -4 }, { -19597, 10, -4 }, { 825, 10, -3 }, { 18575, 10, -4 }, { -2899, 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 "000003D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 207532, 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 { 111817, 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 { "10 15 18335430079797764833", "10554248 39 18130784529970437334", "10835480 77 18411696599566860228", "10883706 163 18334575694844956445", "10906281 52 17846232037641457379", "12107183 9 18335696084128591802", "12422481 6 18260267477397112060", "12596602 18 18334576897202866034", "12616971 3 16153433860965805599", "13073987 5 18188492500765312810", "13167372 99 18410011026988319152", "14251764 30 8430309135031786829", "15840311 113 18260268542459090021", "17844677 252 18334295396783086702", "20281389 69 18334296461608149433", "20715895 44 18342459210078513212", "21033648 29 18059841900847341426", "21585482 111 18336263556968354236", "21814621 53 17968101923369757984", "21859007 373 17606393251229258279", "23559900 14 18057905579604917182", "23569943 247 16589126257231924170", "2748736 6 18343300332347950281", "2838139 119 18272925004127703461", "312425 54 17676485064442560314", "393628 194 18342177709939615025", "4073 2 17968662734661872946", "4144715 1 18261965148972216322", "504843 32 17489585710077490695", "5104073 3 18113335344783299450", "6328613 192 18410571799240464225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53088, 10, -2 }, { 208, 10, -1 }, { 39, 10, -1 }, { 12, 10, -1 }, { 186, 10, -2 }, { 237, 10, -2 }, { 3, 10, -1 }, { 1728, 10, -2 }, { -389, 10, -2 }, { 232, 10, -2 }, { 1, 10, -1 }, { -3, 10, -1 }, { -34, 10, -2 }, { -28, 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 { 1094578, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3066, 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, 269, 156, 246, 186, 215, 14, 171, 288, 273, 137, 304, 150, 144, 72, 161, 274, 190, 197, 102, 279, 294, 208, 188, 66, 300, 135, 60, 180, 262, 163, 116, 149, 280, 291, 41, 209, 73, 260, 200, 220, 228, 240, 155, 120, 45, 302, 139, 127, 203, 80, 275, 286, 290, 264, 201, 121, 181, 224, 237, 230, 67, 100, 130, 94, 283, 47, 277, 64, 96, 278, 184, 157, 71, 301, 49, 253, 252, 239, 58, 297, 115, 227, 218, 36, 81, 174, 131, 284, 266, 164, 122, 70, 207, 48, 247, 62, 296, 18, 63, 183, 189, 196, 141, 236, 79, 15, 125, 282, 123, 268, 42, 276, 285, 75, 134, 40, 214, 257, 87, 91, 165, 30, 129, 263, 59, 26, 23, 50, 292, 206, 159, 76, 99, 241, 169, 38, 175, 85, 298, 92, 221, 151, 154, 251, 244, 238, 231, 192, 108, 13, 168, 52, 176, 222, 56, 54, 191, 234, 84, 229, 98, 289, 118, 104, 93, 233, 185, 35, 299, 19, 152, 51, 78, 187, 143, 202, 88, 258, 295, 31, 199, 105, 177, 245, 83, 242, 167, 53, 179, 110, 37, 210, 117, 211, 217, 195, 293, 133, 5, 255, 6, 267, 77, 172, 250, 8, 28, 205, 57, 148, 261, 147, 11, 138, 65, 25, 303, 61, 265, 24, 225, 287, 4, 140, 103, 111, 16, 173, 46, 194, 10, 281, 17, 82, 22, 124, 178, 212, 27, 271, 33, 219, 216, 101, 89, 86, 160, 235, 2, 272, 109, 146, 182, 43, 12, 20, 32, 136, 90, 55, 249, 9, 213, 21, 126, 119, 97, 248, 39, 7, 107, 114, 193, 232, 254, 106, 44, 204, 95, 113, 198, 3, 243, 162, 29, 68, 153, 226, 256, 170, 34, 270, 142, 259, 223, 69, 132, 128, 166, 145, 158, 74, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.51", "10 -0.65", "11 -0.57", "12 -0.65", "13 -0.57", "14 0.05", "15 -0.57", "16 -0.88", "17 -0.73", "18 0.28", "19 0.28", "2 -0.56", "20 0.54", "21 0.28", "22 0.28", "23 -0.07", "24 0.04", "25 0.14", "26 0.72", "27 0.36", "28 0.06", "29 0.66", "3 -0.68", "30 0.66", "37 0.4", "38 0.4", "39 0.15", "4 -0.68", "40 0.4", "41 0.4", "42 0.37", "46 0.5", "47 0.5", "48 0.5", "49 0.5", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.57", "9 -0.7" } }, { 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 { 11, 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 { "22", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 16 cation", "1 16 donor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 29 anion", "3 12 13 30 anion", "3 14 15 24 cation", "4 1 6 7 9 anion", "5 14 15 23 24 25 rings", "5 2 18 19 20 21 rings" } } }, count { heavy-atom 30, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }