PC-Compounds ::= { { id { id cid 60185743 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 33, 33, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 43, 43, 43 }, aid2 { 11, 20, 17, 24, 75, 32, 37, 32, 42, 43, 12, 13, 17, 16, 22, 26, 14, 31, 32, 11, 12, 15, 44, 14, 45, 46, 47, 24, 25, 48, 49, 50, 51, 52, 53, 17, 18, 19, 21, 22, 27, 23, 54, 55, 23, 28, 29, 30, 56, 57, 58, 59, 60, 61, 62, 63, 33, 64, 35, 65, 34, 66, 36, 67, 68, 69, 70, 34, 71, 72, 36, 73, 74, 38, 39, 40, 76, 41, 77, 42, 78, 42, 79, 80, 81, 82 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 15, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 14, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 25, bottom 24, below 48, parity counterclockwise, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 2976, 10, -4 }, { 38115, 10, -4 }, { 38528, 10, -4 }, { -20553, 10, -4 }, { -32271, 10, -4 }, { -6686, 10, -3 }, { 31689, 10, -4 }, { 6166, 10, -4 }, { -9712, 10, -4 }, { 24265, 10, -4 }, { 10984, 10, -4 }, { 22005, 10, -4 }, { 44925, 10, -4 }, { 2379, 10, -4 }, { 33366, 10, -4 }, { 16138, 10, -4 }, { 29401, 10, -4 }, { 11024, 10, -4 }, { -2334, 10, -4 }, { 3564, 10, -4 }, { 18649, 10, -4 }, { -5106, 10, -4 }, { 15349, 10, -4 }, { 48291, 10, -4 }, { 55334, 10, -4 }, { 7494, 10, -4 }, { -12333, 10, -4 }, { 29626, 10, -4 }, { -17397, 10, -4 }, { 23248, 10, -4 }, { -9403, 10, -4 }, { -21829, 10, -4 }, { -24677, 10, -4 }, { -27159, 10, -4 }, { 37345, 10, -4 }, { 34166, 10, -4 }, { -32225, 10, -4 }, { -3798, 10, -3 }, { -38112, 10, -4 }, { -49618, 10, -4 }, { -49751, 10, -4 }, { -55503, 10, -4 }, { -72206, 10, -4 }, { 29441, 10, -4 }, { 13354, 10, -4 }, { 11948, 10, -4 }, { 22589, 10, -4 }, { 44799, 10, -4 }, { -246, 10, -4 }, { 772, 10, -3 }, { 33997, 10, -4 }, { 43563, 10, -4 }, { 29734, 10, -4 }, { -5604, 10, -4 }, { 312, 10, -3 }, { 58007, 10, -4 }, { 48831, 10, -4 }, { 57485, 10, -4 }, { 52302, 10, -4 }, { 64827, 10, -4 }, { 1889, 10, -4 }, { 17977, 10, -4 }, { 3444, 10, -4 }, { -10564, 10, -4 }, { 32267, 10, -4 }, { -19406, 10, -4 }, { 2093, 10, -3 }, { -1648, 10, -4 }, { -18993, 10, -4 }, { -7067, 10, -4 }, { -32402, 10, -4 }, { -3682, 10, -3 }, { 45814, 10, -4 }, { 40146, 10, -4 }, { 41128, 10, -4 }, { -33394, 10, -4 }, { -33662, 10, -4 }, { -53523, 10, -4 }, { -54286, 10, -4 }, { -6528, 10, -3 }, { -75295, 10, -4 }, { -81222, 10, -4 } }, y { { -14673, 10, -4 }, { 22674, 10, -4 }, { 8852, 10, -4 }, { -17525, 10, -4 }, { -34293, 10, -4 }, { 13009, 10, -4 }, { 1729, 10, -4 }, { 22373, 10, -4 }, { -37471, 10, -4 }, { -19812, 10, -4 }, { -254, 10, -2 }, { -9391, 10, -4 }, { -796, 10, -4 }, { -32604, 10, -4 }, { -31221, 10, -4 }, { 16413, 10, -4 }, { 14034, 10, -4 }, { 1419, 10, -3 }, { 19334, 10, -4 }, { -12966, 10, -4 }, { 7971, 10, -4 }, { 24264, 10, -4 }, { -475, 10, -3 }, { 9485, 10, -4 }, { -694, 10, -4 }, { 26648, 10, -4 }, { 20373, 10, -4 }, { 14994, 10, -4 }, { 30026, 10, -4 }, { -10048, 10, -4 }, { -51023, 10, -4 }, { -30189, 10, -4 }, { 26108, 10, -4 }, { 30838, 10, -4 }, { 9512, 10, -4 }, { -3009, 10, -4 }, { -983, 10, -3 }, { -6572, 10, -4 }, { -5413, 10, -4 }, { 1103, 10, -4 }, { 2262, 10, -4 }, { 552, 10, -3 }, { 15971, 10, -4 }, { -14835, 10, -4 }, { -32474, 10, -4 }, { -5177, 10, -4 }, { -13982, 10, -4 }, { -10655, 10, -4 }, { -25781, 10, -4 }, { -41038, 10, -4 }, { -39071, 10, -4 }, { -27735, 10, -4 }, { -35773, 10, -4 }, { -7797, 10, -4 }, { -22747, 10, -4 }, { 7084, 10, -4 }, { 19786, 10, -4 }, { 9296, 10, -4 }, { -6956, 10, -4 }, { -4656, 10, -4 }, { 19633, 10, -4 }, { 26786, 10, -4 }, { 36755, 10, -4 }, { 16759, 10, -4 }, { 24844, 10, -4 }, { 33762, 10, -4 }, { -19801, 10, -4 }, { -51478, 10, -4 }, { -53763, 10, -4 }, { -58095, 10, -4 }, { 26864, 10, -4 }, { 35242, 10, -4 }, { 15031, 10, -4 }, { -7299, 10, -4 }, { 15317, 10, -4 }, { -9775, 10, -4 }, { -7919, 10, -4 }, { 3312, 10, -4 }, { 5679, 10, -4 }, { 22048, 10, -4 }, { 6876, 10, -4 }, { 2199, 10, -3 } }, z { { -654, 10, -3 }, { 7445, 10, -4 }, { 4172, 10, -3 }, { 8131, 10, -4 }, { -2707, 10, -4 }, { 6411, 10, -4 }, { 15031, 10, -4 }, { 10566, 10, -4 }, { 3099, 10, -4 }, { 4334, 10, -4 }, { -139, 10, -3 }, { 1555, 10, -3 }, { 20604, 10, -4 }, { 899, 10, -3 }, { 9049, 10, -4 }, { 3201, 10, -4 }, { 8543, 10, -4 }, { -9522, 10, -4 }, { -9805, 10, -4 }, { -20684, 10, -4 }, { -20258, 10, -4 }, { 2943, 10, -4 }, { -2543, 10, -3 }, { 31384, 10, -4 }, { 9482, 10, -4 }, { 24368, 10, -4 }, { -19716, 10, -4 }, { -25529, 10, -4 }, { 6348, 10, -4 }, { -35796, 10, -4 }, { -2558, 10, -4 }, { 2348, 10, -4 }, { -1647, 10, -3 }, { -3613, 10, -4 }, { -35755, 10, -4 }, { -40879, 10, -4 }, { 7698, 10, -4 }, { -4585, 10, -4 }, { 19547, 10, -4 }, { -5018, 10, -4 }, { 19116, 10, -4 }, { 6832, 10, -4 }, { -6484, 10, -4 }, { -3939, 10, -4 }, { -9447, 10, -4 }, { 14881, 10, -4 }, { 25494, 10, -4 }, { 25378, 10, -4 }, { 17143, 10, -4 }, { 13487, 10, -4 }, { 1434, 10, -4 }, { 10843, 10, -4 }, { 18316, 10, -4 }, { -23709, 10, -4 }, { -25633, 10, -4 }, { 35848, 10, -4 }, { 27798, 10, -4 }, { 5592, 10, -4 }, { 1031, 10, -4 }, { 13267, 10, -4 }, { 30601, 10, -4 }, { 27394, 10, -4 }, { 25334, 10, -4 }, { -29807, 10, -4 }, { -21731, 10, -4 }, { 16333, 10, -4 }, { -40022, 10, -4 }, { -10252, 10, -4 }, { -7021, 10, -4 }, { 5453, 10, -4 }, { -24076, 10, -4 }, { -1285, 10, -4 }, { -39725, 10, -4 }, { -48865, 10, -4 }, { 48501, 10, -4 }, { -13904, 10, -4 }, { 29137, 10, -4 }, { -14892, 10, -4 }, { 28379, 10, -4 }, { -12407, 10, -4 }, { -11747, 10, -4 }, { -494, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03965C8F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1412408, 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 { 55913, 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 { "10032420 55 17627545694210210276", "11093857 51 18191606184672832719", "11135609 12 17604148129910798197", "11421498 54 16518512549061300878", "11513181 2 18198604571793921774", "11578080 2 16629976528322798870", "12156800 1 18337684078830040454", "12422481 6 18261944198089883793", "12633046 712 16516532273734648035", "12633257 1 18340762745183289609", "13165054 342 18189899906172702908", "133893 2 16009041600655189550", "15968369 153 18127415549957621457", "20764821 26 18261666056540622583", "22223350 30 18339378442769773515", "24941158 1 16629680618098006732", "3052486 1 18191037891547356078", "392239 28 18126822950794598130", "513532 50 17846786191106490367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 83476, 10, -2 }, { 1105, 10, -2 }, { 464, 10, -2 }, { 367, 10, -2 }, { 1366, 10, -2 }, { 459, 10, -2 }, { -125, 10, -2 }, { -321, 10, -2 }, { 382, 10, -2 }, { 178, 10, -2 }, { 6, 10, -2 }, { -653, 10, -2 }, { -141, 10, -2 }, { 43, 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 { 1803238, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4588, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 37, 28, 6, 46, 22, 35, 57, 33, 11, 10, 24, 38, 25, 21, 31, 55, 30, 19, 5, 15, 54, 42, 3, 49, 41, 51, 52, 17, 58, 47, 44, 45, 23, 20, 43, 34, 39, 7, 53, 36, 8, 13, 27, 48, 26, 14, 29, 56, 4, 50, 32, 40, 18, 9, 16, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.56", "11 0.28", "12 0.3", "13 0.3", "14 0.3", "16 -0.24", "17 0.71", "18 -0.05", "2 -0.57", "20 0.42", "21 0.05", "22 -0.15", "23 -0.14", "24 0.28", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.3", "32 0.78", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.08", "38 -0.15", "39 -0.15", "4 -0.23", "40 -0.15", "41 -0.15", "42 0.08", "43 0.28", "5 -0.57", "6 -0.36", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.4", "76 0.15", "77 0.15", "78 0.15", "79 0.15", "8 0.05", "9 -0.66" } }, { 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 { 92, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "5 8 16 18 19 22 rings", "6 19 22 27 29 33 34 rings", "6 21 23 28 30 35 36 rings", "6 37 38 39 40 41 42 rings" } } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }