PC-Compounds ::= { { id { id cid 9830676 }, 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 }, element { cl, cl, s, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 37, 38, 39, 39, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 36, 37, 20, 22, 24, 41, 29, 33, 42, 40, 75, 40, 21, 22, 22, 29, 58, 25, 27, 32, 13, 14, 18, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 17, 50, 51, 52, 53, 19, 54, 55, 20, 56, 57, 21, 23, 24, 26, 34, 29, 30, 33, 59, 28, 35, 30, 31, 60, 37, 39, 40, 61, 62, 36, 36, 63, 38, 64, 38, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, double, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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, 73, 74, 75 }, conformers { { x { { 60495, 10, -4 }, { -93819, 10, -4 }, { 6686, 10, -4 }, { 27257, 10, -4 }, { -22151, 10, -4 }, { 49651, 10, -4 }, { -48735, 10, -4 }, { -50228, 10, -4 }, { 5076, 10, -4 }, { -15647, 10, -4 }, { -49519, 10, -4 }, { 53389, 10, -4 }, { 63755, 10, -4 }, { 58605, 10, -4 }, { 77265, 10, -4 }, { 72126, 10, -4 }, { 82377, 10, -4 }, { 4013, 10, -3 }, { 34197, 10, -4 }, { 21008, 10, -4 }, { 18436, 10, -4 }, { -204, 10, -3 }, { 28575, 10, -4 }, { 32703, 10, -4 }, { -39087, 10, -4 }, { 34346, 10, -4 }, { -61141, 10, -4 }, { -57495, 10, -4 }, { -25077, 10, -4 }, { -43294, 10, -4 }, { -67628, 10, -4 }, { -48852, 10, -4 }, { 44209, 10, -4 }, { 42566, 10, -4 }, { -74467, 10, -4 }, { 48318, 10, -4 }, { -81001, 10, -4 }, { -84345, 10, -4 }, { -64196, 10, -4 }, { -49361, 10, -4 }, { 15727, 10, -4 }, { 61184, 10, -4 }, { 51681, 10, -4 }, { 60578, 10, -4 }, { 65022, 10, -4 }, { 5959, 10, -3 }, { 51403, 10, -4 }, { 84568, 10, -4 }, { 7633, 10, -3 }, { 70887, 10, -4 }, { 75823, 10, -4 }, { 84684, 10, -4 }, { 91726, 10, -4 }, { 41565, 10, -4 }, { 33063, 10, -4 }, { 40876, 10, -4 }, { 32916, 10, -4 }, { -19023, 10, -4 }, { 31192, 10, -4 }, { -37153, 10, -4 }, { -3976, 10, -3 }, { -57356, 10, -4 }, { 45726, 10, -4 }, { -77205, 10, -4 }, { -94756, 10, -4 }, { -67734, 10, -4 }, { -68692, 10, -4 }, { -53412, 10, -4 }, { 7942, 10, -4 }, { 18471, 10, -4 }, { 11762, 10, -4 }, { 64681, 10, -4 }, { 58652, 10, -4 }, { 69228, 10, -4 }, { -49057, 10, -4 } }, y { { -43765, 10, -4 }, { 30858, 10, -4 }, { 1924, 10, -3 }, { -19751, 10, -4 }, { -14751, 10, -4 }, { -24597, 10, -4 }, { -42713, 10, -4 }, { -26021, 10, -4 }, { -5512, 10, -4 }, { 6647, 10, -4 }, { -6752, 10, -4 }, { 30195, 10, -4 }, { 20065, 10, -4 }, { 37661, 10, -4 }, { 26668, 10, -4 }, { 44235, 10, -4 }, { 34151, 10, -4 }, { 23265, 10, -4 }, { 16859, 10, -4 }, { 10188, 10, -4 }, { -2583, 10, -4 }, { 5246, 10, -4 }, { -12541, 10, -4 }, { -20841, 10, -4 }, { 1341, 10, -4 }, { -13891, 10, -4 }, { 54, 10, -3 }, { 13583, 10, -4 }, { -3227, 10, -4 }, { 13855, 10, -4 }, { 2321, 10, -3 }, { -20811, 10, -4 }, { -23508, 10, -4 }, { -30458, 10, -4 }, { -3372, 10, -4 }, { -31792, 10, -4 }, { 19441, 10, -4 }, { 6347, 10, -4 }, { 37327, 10, -4 }, { -29683, 10, -4 }, { -27677, 10, -4 }, { -16674, 10, -4 }, { 37611, 10, -4 }, { 1542, 10, -3 }, { 12, 10, -1 }, { 30699, 10, -4 }, { 45345, 10, -4 }, { 19058, 10, -4 }, { 33654, 10, -4 }, { 52238, 10, -4 }, { 48926, 10, -4 }, { 2696, 10, -3 }, { 39312, 10, -4 }, { 15715, 10, -4 }, { 30614, 10, -4 }, { 9264, 10, -4 }, { 24427, 10, -4 }, { 15906, 10, -4 }, { -7495, 10, -4 }, { 22386, 10, -4 }, { -22679, 10, -4 }, { -23144, 10, -4 }, { -3687, 10, -3 }, { -1354, 10, -3 }, { 3459, 10, -4 }, { 44259, 10, -4 }, { 39993, 10, -4 }, { 38877, 10, -4 }, { -26179, 10, -4 }, { -38264, 10, -4 }, { -24699, 10, -4 }, { -19083, 10, -4 }, { -6029, 10, -4 }, { -18833, 10, -4 }, { -48767, 10, -4 } }, z { { -4671, 10, -4 }, { -3982, 10, -4 }, { 9559, 10, -4 }, { 25048, 10, -4 }, { -2626, 10, -4 }, { -25133, 10, -4 }, { -2205, 10, -4 }, { -17596, 10, -4 }, { 2278, 10, -4 }, { 4108, 10, -4 }, { 2742, 10, -4 }, { 1645, 10, -4 }, { 6687, 10, -4 }, { -10707, 10, -4 }, { 9338, 10, -4 }, { -8029, 10, -4 }, { -2934, 10, -4 }, { -1441, 10, -4 }, { 11094, 10, -4 }, { 811, 10, -3 }, { 4202, 10, -4 }, { 4814, 10, -4 }, { 2152, 10, -4 }, { 12592, 10, -4 }, { 158, 10, -4 }, { -10488, 10, -4 }, { 1611, 10, -4 }, { -18, 10, -2 }, { 476, 10, -4 }, { -2677, 10, -4 }, { -3585, 10, -4 }, { 6164, 10, -4 }, { -12681, 10, -4 }, { 10398, 10, -4 }, { 3328, 10, -4 }, { -2238, 10, -4 }, { -1902, 10, -4 }, { 1502, 10, -4 }, { -7249, 10, -4 }, { -5971, 10, -4 }, { 27779, 10, -4 }, { -2787, 10, -3 }, { 9573, 10, -4 }, { 16069, 10, -4 }, { -649, 10, -4 }, { -19135, 10, -4 }, { -13761, 10, -4 }, { 1231, 10, -3 }, { 17744, 10, -4 }, { -63, 10, -3 }, { -17216, 10, -4 }, { -10891, 10, -4 }, { -481, 10, -4 }, { -927, 10, -3 }, { -551, 10, -3 }, { 15265, 10, -4 }, { 1894, 10, -3 }, { 6596, 10, -4 }, { -18708, 10, -4 }, { -5213, 10, -4 }, { 1194, 10, -3 }, { 1265, 10, -3 }, { 18596, 10, -4 }, { 5927, 10, -4 }, { 2788, 10, -4 }, { 457, 10, -4 }, { -16872, 10, -4 }, { -8225, 10, -4 }, { 20244, 10, -4 }, { 2822, 10, -3 }, { 37525, 10, -4 }, { -37947, 10, -4 }, { -27503, 10, -4 }, { -20771, 10, -4 }, { -9917, 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 "0096011400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1056112, 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 { 66126, 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 { "10050765 1 18410854391135459955", "11093857 5 17532108243859833843", "11181472 205 18272375235118249473", "12522641 33 18410859906469482700", "12539765 74 18263649618852269500", "14068700 686 17908975857806846641", "14118638 360 18341324608910982783", "15064986 266 18411981387034325815", "15347591 1 18411136957012875279", "15439362 3 18408887369629080184", "19315958 150 18408042901559851865", "23559900 14 18201712930014820923", "24771293 8 18114178704767601724", "335507 130 18265054815870515509", "3411729 13 18408882962876551136", "4073 2 18187646950806788323", "5109719 28 18262529207512951392", "9831232 110 18129101130667181007", "99344 41 18336545018927637732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 82764, 10, -2 }, { 2813, 10, -2 }, { 612, 10, -2 }, { 163, 10, -2 }, { 3148, 10, -2 }, { 8, 10, -2 }, { -12, 10, -2 }, { -2119, 10, -2 }, { -649, 10, -2 }, { -953, 10, -2 }, { -109, 10, -2 }, { -302, 10, -2 }, { 145, 10, -2 }, { 103, 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 { 1761329, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 126, 103, 43, 106, 86, 31, 75, 30, 28, 24, 41, 125, 123, 101, 85, 114, 98, 25, 87, 38, 40, 99, 47, 63, 12, 55, 36, 53, 105, 127, 37, 104, 84, 15, 35, 112, 13, 78, 116, 34, 21, 115, 79, 66, 45, 119, 89, 100, 121, 50, 107, 44, 108, 33, 94, 18, 72, 64, 77, 11, 80, 92, 111, 65, 71, 122, 74, 76, 67, 27, 62, 93, 70, 96, 32, 120, 10, 118, 88, 97, 57, 109, 54, 20, 61, 58, 73, 42, 51, 110, 124, 49, 17, 6, 102, 16, 90, 69, 91, 7, 95, 113, 68, 59, 46, 83, 117, 56, 60, 23, 82, 26, 14, 39, 3, 22, 52, 29, 9, 81, 5, 2, 8, 4, 48, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.49", "11 0.05", "19 0.18", "2 -0.18", "20 -0.14", "21 0.17", "22 0.44", "23 0.05", "24 0.08", "25 -0.24", "26 -0.15", "27 -0.15", "29 0.71", "3 -0.08", "30 -0.15", "31 -0.14", "32 0.32", "33 0.08", "34 -0.15", "35 -0.15", "36 0.18", "37 0.18", "38 -0.15", "39 0.14", "4 -0.36", "40 0.66", "41 0.28", "42 0.28", "5 -0.57", "58 0.37", "59 0.15", "6 -0.36", "60 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.65", "75 0.5", "8 -0.57", "9 -0.57" } }, { 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 { 122, 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 { "13", "1 10 donor", "1 11 cation", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 40 anion", "5 11 25 27 28 30 rings", "5 3 9 20 21 22 rings", "6 12 13 14 15 16 17 rings", "6 23 24 26 33 34 36 rings", "6 27 28 31 35 37 38 rings" } } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }