PC-Compounds ::= { { id { id cid 6851185 }, 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 }, element { o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 14, 25, 15, 20, 46, 21, 47, 20, 25, 29, 48, 9, 15, 35, 10, 20, 30, 16, 31, 32, 12, 13, 19, 15, 33, 34, 14, 18, 17, 23, 24, 21, 26, 22, 36, 25, 37, 22, 38, 27, 39, 28, 40, 41, 42, 43, 29, 44, 29, 45 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 20, below 30, parity clockwise, 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 }, conformers { { x { { -35348, 10, -4 }, { 1467, 10, -3 }, { 37656, 10, -4 }, { -38006, 10, -4 }, { 53806, 10, -4 }, { -34153, 10, -4 }, { 9361, 10, -4 }, { 19901, 10, -4 }, { 32236, 10, -4 }, { 29798, 10, -4 }, { -12379, 10, -4 }, { -198, 10, -4 }, { -18705, 10, -4 }, { -30022, 10, -4 }, { 12102, 10, -4 }, { 2435, 10, -3 }, { -36636, 10, -4 }, { -14029, 10, -4 }, { -17664, 10, -4 }, { 42314, 10, -4 }, { -31838, 10, -4 }, { -20552, 10, -4 }, { 33124, 10, -4 }, { 10608, 10, -4 }, { -29594, 10, -4 }, { -4872, 10, -3 }, { 28072, 10, -4 }, { 5556, 10, -4 }, { 14288, 10, -4 }, { 36714, 10, -4 }, { 39124, 10, -4 }, { 23008, 10, -4 }, { 516, 10, -4 }, { -453, 10, -4 }, { 16877, 10, -4 }, { -5279, 10, -4 }, { -13232, 10, -4 }, { -1667, 10, -3 }, { 43877, 10, -4 }, { 3727, 10, -4 }, { -53707, 10, -4 }, { -45922, 10, -4 }, { -56139, 10, -4 }, { 3498, 10, -3 }, { -5194, 10, -4 }, { 44491, 10, -4 }, { -3325, 10, -3 }, { 16798, 10, -4 } }, y { { 6614, 10, -4 }, { 2956, 10, -4 }, { -34413, 10, -4 }, { -15598, 10, -4 }, { -20155, 10, -4 }, { 17289, 10, -4 }, { 48573, 10, -4 }, { -15777, 10, -4 }, { -108, 10, -2 }, { -367, 10, -3 }, { -8085, 10, -4 }, { -15934, 10, -4 }, { -1039, 10, -3 }, { -2943, 10, -4 }, { -8413, 10, -4 }, { 10243, 10, -4 }, { -4508, 10, -4 }, { -1969, 10, -3 }, { 1068, 10, -4 }, { -22053, 10, -4 }, { -13792, 10, -4 }, { -21371, 10, -4 }, { 20965, 10, -4 }, { 12225, 10, -4 }, { 9005, 10, -4 }, { 3663, 10, -4 }, { 33881, 10, -4 }, { 2514, 10, -3 }, { 35969, 10, -4 }, { -3937, 10, -4 }, { -3049, 10, -4 }, { -9598, 10, -4 }, { -16728, 10, -4 }, { -2628, 10, -3 }, { -25074, 10, -4 }, { -25836, 10, -4 }, { 303, 10, -3 }, { -28656, 10, -4 }, { 19448, 10, -4 }, { 3906, 10, -4 }, { 522, 10, -4 }, { 14185, 10, -4 }, { 2823, 10, -4 }, { 42231, 10, -4 }, { 26697, 10, -4 }, { -41326, 10, -4 }, { -22438, 10, -4 }, { 54818, 10, -4 } }, z { { -9337, 10, -4 }, { -2014, 10, -3 }, { -2942, 10, -4 }, { 32925, 10, -4 }, { 3908, 10, -4 }, { -29522, 10, -4 }, { 5567, 10, -4 }, { -7443, 10, -4 }, { -1789, 10, -4 }, { 11587, 10, -4 }, { -16867, 10, -4 }, { -20769, 10, -4 }, { -3808, 10, -4 }, { -455, 10, -4 }, { -16211, 10, -4 }, { 9989, 10, -4 }, { 1174, 10, -3 }, { 5573, 10, -4 }, { -25113, 10, -4 }, { 63, 10, -4 }, { 20918, 10, -4 }, { 17842, 10, -4 }, { 8971, 10, -4 }, { 9537, 10, -4 }, { -21719, 10, -4 }, { 14959, 10, -4 }, { 7479, 10, -4 }, { 8045, 10, -4 }, { 7016, 10, -4 }, { -9092, 10, -4 }, { 17359, 10, -4 }, { 17876, 10, -4 }, { -31702, 10, -4 }, { -17237, 10, -4 }, { -469, 10, -3 }, { 3733, 10, -4 }, { -34831, 10, -4 }, { 24916, 10, -4 }, { 9291, 10, -4 }, { 10518, 10, -4 }, { 24178, 10, -4 }, { 16132, 10, -4 }, { 6942, 10, -4 }, { 6682, 10, -4 }, { 7722, 10, -4 }, { -1631, 10, -4 }, { 37943, 10, -4 }, { 5015, 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 "00688A7100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 785462, 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 { 5591, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 17756439505863829140", "10382601 240 17986969616159768160", "11578080 2 17967537882542544332", "11582403 64 17466174809814252319", "11640471 11 16487266486242805715", "12107698 1 18201156534598406489", "12156800 1 17338198167227183492", "12166972 35 17345162619810842279", "12403259 327 18337127699733931275", "12422481 6 17343797975425333874", "12553582 1 18272369733702265038", "12633257 1 18263071274828217666", "12788726 201 17978491054607268586", "133893 2 17987792046224585556", "13583140 156 18337387248591268567", "14713325 29 16108116733756326616", "14840074 17 17989203755531948106", "15238133 3 18197237870038722644", "15295992 7 18408600336463470469", "17980427 23 16414901011774395706", "20554085 129 17026249156769745453", "20739085 24 18059862770436310544", "21475661 188 18199481965509839065", "23175994 123 18339927000281933182", "23559900 14 17603873329487215855", "513202 73 17698452023035228446", "57527573 199 17765439742496327268", "6287921 2 17608944418516129809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55074, 10, -2 }, { 845, 10, -2 }, { 412, 10, -2 }, { 27, 10, -1 }, { 4, 10, -2 }, { 371, 10, -2 }, { -73, 10, -2 }, { -253, 10, -2 }, { 328, 10, -2 }, { 554, 10, -2 }, { 81, 10, -2 }, { -389, 10, -2 }, { -4, 10, -1 }, { 219, 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 { 1193646, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2991, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 210, 259, 304, 171, 282, 306, 295, 174, 15, 138, 285, 194, 261, 153, 268, 85, 266, 199, 281, 4, 240, 207, 213, 163, 237, 118, 41, 142, 130, 252, 190, 245, 186, 220, 67, 256, 10, 69, 90, 260, 43, 161, 254, 239, 136, 73, 195, 223, 106, 66, 121, 217, 145, 58, 232, 105, 275, 203, 212, 234, 308, 17, 63, 292, 72, 34, 100, 56, 78, 249, 263, 218, 185, 33, 167, 248, 253, 68, 133, 97, 141, 149, 150, 140, 209, 57, 279, 277, 270, 9, 123, 81, 286, 287, 214, 155, 26, 233, 59, 269, 193, 264, 227, 289, 284, 288, 300, 206, 228, 107, 96, 22, 180, 215, 120, 236, 290, 176, 40, 19, 154, 242, 147, 111, 182, 124, 65, 99, 219, 70, 298, 188, 93, 299, 225, 32, 271, 151, 297, 197, 102, 172, 76, 301, 262, 8, 276, 134, 244, 112, 257, 148, 224, 110, 27, 181, 258, 7, 143, 113, 165, 122, 273, 235, 160, 272, 92, 126, 158, 303, 25, 243, 62, 74, 39, 230, 204, 283, 80, 98, 127, 104, 47, 60, 13, 255, 168, 247, 88, 250, 241, 79, 226, 20, 131, 164, 55, 280, 94, 202, 109, 291, 201, 208, 28, 216, 222, 119, 37, 108, 170, 135, 294, 166, 267, 246, 87, 211, 114, 45, 18, 89, 50, 64, 162, 274, 187, 75, 184, 293, 156, 125, 296, 144, 173, 83, 178, 103, 91, 305, 24, 16, 117, 302, 200, 14, 128, 53, 192, 2, 51, 183, 132, 137, 139, 205, 77, 116, 157, 82, 177, 3, 179, 129, 12, 29, 5, 278, 44, 38, 196, 238, 101, 95, 61, 307, 265, 191, 231, 52, 152, 35, 21, 146, 251, 31, 229, 221, 198, 169, 6, 159, 54, 23, 48, 42, 46, 49, 115, 84, 36, 175, 71, 11, 86, 189, 30 } } } } }, 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 -0.23", "10 0.14", "11 -0.17", "12 0.2", "13 0.03", "14 0.08", "15 0.57", "16 -0.14", "17 -0.14", "18 -0.15", "19 -0.14", "2 -0.57", "20 0.66", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.71", "26 0.14", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.65", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "44 0.15", "45 0.15", "46 0.5", "47 0.45", "48 0.45", "5 -0.57", "6 -0.57", "7 -0.53", "8 -0.73", "9 0.36" } }, { 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 { 7, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 3 5 20 anion", "6 1 11 13 14 19 25 rings", "6 13 14 17 18 21 22 rings", "6 16 23 24 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }