PC-Compounds ::= { { id { id cid 122180 }, 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 }, element { s, s, o, o, o, o, o, o, o, 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, 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 }, charge { { aid 4, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41 }, aid2 { 4, 5, 6, 38, 7, 8, 9, 42, 18, 19, 72, 12, 22, 24, 13, 23, 27, 14, 16, 15, 17, 18, 20, 19, 21, 30, 35, 31, 36, 25, 26, 28, 43, 44, 29, 45, 46, 28, 47, 48, 29, 49, 50, 32, 51, 52, 34, 35, 34, 36, 33, 53, 54, 55, 56, 57, 58, 32, 59, 60, 33, 61, 62, 63, 64, 65, 66, 37, 67, 68, 38, 39, 40, 41, 69, 42, 70, 42, 71 }, order { single, double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, 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, single, single, single, single, single, single, double, single, single, double, single, double, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -16472, 10, -4 }, { -55298, 10, -4 }, { 22358, 10, -4 }, { -17776, 10, -4 }, { -25144, 10, -4 }, { -2643, 10, -4 }, { -51489, 10, -4 }, { -62843, 10, -4 }, { -6089, 10, -3 }, { -962, 10, -4 }, { 47594, 10, -4 }, { -1341, 10, -4 }, { 35332, 10, -4 }, { 11213, 10, -4 }, { 3467, 10, -3 }, { -1437, 10, -3 }, { 23191, 10, -4 }, { 10523, 10, -4 }, { 22176, 10, -4 }, { 24332, 10, -4 }, { 47408, 10, -4 }, { 11905, 10, -4 }, { 59896, 10, -4 }, { -13371, 10, -4 }, { -2305, 10, -4 }, { 1022, 10, -3 }, { 4794, 10, -3 }, { 23122, 10, -4 }, { 59226, 10, -4 }, { -27047, 10, -4 }, { 23122, 10, -4 }, { -25146, 10, -4 }, { 36259, 10, -4 }, { -27, 10, -2 }, { -14495, 10, -4 }, { 10885, 10, -4 }, { -15729, 10, -4 }, { -22603, 10, -4 }, { -20862, 10, -4 }, { -34801, 10, -4 }, { -33058, 10, -4 }, { -40029, 10, -4 }, { 27288, 10, -4 }, { 32308, 10, -4 }, { 49472, 10, -4 }, { 46195, 10, -4 }, { 13865, 10, -4 }, { 10459, 10, -4 }, { 61458, 10, -4 }, { 68495, 10, -4 }, { -15097, 10, -4 }, { -1141, 10, -3 }, { 57308, 10, -4 }, { 47652, 10, -4 }, { 21254, 10, -4 }, { 32564, 10, -4 }, { 58106, 10, -4 }, { 68524, 10, -4 }, { -29729, 10, -4 }, { -35365, 10, -4 }, { 14896, 10, -4 }, { 21463, 10, -4 }, { -34234, 10, -4 }, { -23508, 10, -4 }, { 36947, 10, -4 }, { 36614, 10, -4 }, { -24151, 10, -4 }, { 1803, 10, -4 }, { -15541, 10, -4 }, { -40347, 10, -4 }, { -36888, 10, -4 }, { -46982, 10, -4 } }, y { { -861, 10, -3 }, { -30054, 10, -4 }, { 12193, 10, -4 }, { 5982, 10, -4 }, { -16068, 10, -4 }, { -13551, 10, -4 }, { -45952, 10, -4 }, { -27687, 10, -4 }, { -26551, 10, -4 }, { 54175, 10, -4 }, { -28871, 10, -4 }, { 41179, 10, -4 }, { -22174, 10, -4 }, { 329, 10, -2 }, { -8071, 10, -4 }, { 33853, 10, -4 }, { -2934, 10, -3 }, { 19442, 10, -4 }, { -1506, 10, -4 }, { 40292, 10, -4 }, { 96, 10, -4 }, { 61864, 10, -4 }, { -21248, 10, -4 }, { 6265, 10, -3 }, { 12336, 10, -4 }, { -858, 10, -3 }, { -43207, 10, -4 }, { 5402, 10, -3 }, { -8211, 10, -4 }, { 41887, 10, -4 }, { -44429, 10, -4 }, { 55039, 10, -4 }, { -50212, 10, -4 }, { -127, 10, -3 }, { 20442, 10, -4 }, { -22565, 10, -4 }, { -8399, 10, -4 }, { -12079, 10, -4 }, { -11292, 10, -4 }, { -18754, 10, -4 }, { -1797, 10, -3 }, { -21701, 10, -4 }, { 41372, 10, -4 }, { 34765, 10, -4 }, { 4025, 10, -4 }, { 8615, 10, -4 }, { 63847, 10, -4 }, { 7138, 10, -3 }, { -19279, 10, -4 }, { -27059, 10, -4 }, { 65557, 10, -4 }, { 71631, 10, -4 }, { -47523, 10, -4 }, { -44882, 10, -4 }, { 52957, 10, -4 }, { 59476, 10, -4 }, { -1036, 10, -3 }, { -2549, 10, -4 }, { 43858, 10, -4 }, { 36372, 10, -4 }, { -48416, 10, -4 }, { -47513, 10, -4 }, { 61109, 10, -4 }, { 53124, 10, -4 }, { -4885, 10, -3 }, { -60984, 10, -4 }, { 15518, 10, -4 }, { -28536, 10, -4 }, { -8472, 10, -4 }, { -21733, 10, -4 }, { -20225, 10, -4 }, { -49345, 10, -4 } }, z { { 24019, 10, -4 }, { -7108, 10, -4 }, { -1479, 10, -4 }, { 25115, 10, -4 }, { 33256, 10, -4 }, { 23586, 10, -4 }, { -7354, 10, -4 }, { 5113, 10, -4 }, { -20072, 10, -4 }, { -1521, 10, -4 }, { -1765, 10, -4 }, { -1966, 10, -4 }, { -1893, 10, -4 }, { -1569, 10, -4 }, { -1268, 10, -4 }, { -2866, 10, -4 }, { -2281, 10, -4 }, { -1922, 10, -4 }, { -1708, 10, -4 }, { -914, 10, -4 }, { -666, 10, -4 }, { -81, 10, -3 }, { -3609, 10, -4 }, { -1694, 10, -4 }, { -2595, 10, -4 }, { -2392, 10, -4 }, { -4522, 10, -4 }, { -7341, 10, -4 }, { 4177, 10, -4 }, { -3255, 10, -4 }, { -284, 10, -3 }, { 4136, 10, -4 }, { 2261, 10, -4 }, { -2834, 10, -4 }, { -302, 10, -3 }, { -2648, 10, -4 }, { -3529, 10, -4 }, { 7969, 10, -4 }, { -16116, 10, -4 }, { 6867, 10, -4 }, { -17216, 10, -4 }, { -5725, 10, -4 }, { 9596, 10, -4 }, { -6009, 10, -4 }, { -10697, 10, -4 }, { 6124, 10, -4 }, { 9781, 10, -4 }, { -6036, 10, -4 }, { -14289, 10, -4 }, { -79, 10, -4 }, { -12111, 10, -4 }, { 426, 10, -3 }, { -811, 10, -4 }, { -1536, 10, -3 }, { -1811, 10, -3 }, { -6255, 10, -4 }, { 14886, 10, -4 }, { 2952, 10, -4 }, { -13708, 10, -4 }, { 1283, 10, -4 }, { 3213, 10, -4 }, { -13235, 10, -4 }, { 3328, 10, -4 }, { 14824, 10, -4 }, { 13133, 10, -4 }, { 301, 10, -4 }, { -3588, 10, -4 }, { -3181, 10, -4 }, { -25167, 10, -4 }, { 15709, 10, -4 }, { -27128, 10, -4 }, { 734, 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 "0001DD4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1150395, 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 { 91671, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype 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-707, 10, -2 }, { 106, 10, -2 }, { -1538, 10, -2 }, { 273, 10, -2 }, { -93, 10, -2 }, { 21, 10, -1 }, { -45, 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 { 1827034, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4392, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.46", "10 -0.09", "11 -0.84", "12 0.37", "13 0.1", "14 -0.12", "15 -0.14", "16 -0.12", "17 -0.14", "18 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