PC-Compounds ::= { { id { id cid 70328592 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 43, 19, 27, 25, 28, 26, 29, 11, 13, 16, 16, 23, 21, 23, 9, 10, 11, 30, 12, 31, 32, 14, 15, 33, 34, 35, 13, 36, 37, 38, 17, 39, 40, 18, 41, 20, 19, 42, 19, 44, 21, 22, 24, 25, 45, 46, 26, 47, 26, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 15, below 33, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 9, bottom 13, below 36, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 22851, 10, -4 }, { 67926, 10, -4 }, { -34145, 10, -4 }, { -58463, 10, -4 }, { -838, 10, -4 }, { -13891, 10, -4 }, { -37497, 10, -4 }, { 17955, 10, -4 }, { 2542, 10, -3 }, { 2781, 10, -3 }, { 8033, 10, -4 }, { 15533, 10, -4 }, { 5686, 10, -4 }, { 36703, 10, -4 }, { 35757, 10, -4 }, { -1336, 10, -3 }, { 50195, 10, -4 }, { 48575, 10, -4 }, { 55518, 10, -4 }, { -2439, 10, -3 }, { -36612, 10, -4 }, { -23584, 10, -4 }, { -2609, 10, -3 }, { -47877, 10, -4 }, { -34999, 10, -4 }, { -47158, 10, -4 }, { 68453, 10, -4 }, { -21282, 10, -4 }, { -66228, 10, -4 }, { 12156, 10, -4 }, { 31803, 10, -4 }, { 31947, 10, -4 }, { 22054, 10, -4 }, { 2145, 10, -4 }, { 1304, 10, -3 }, { 10001, 10, -4 }, { -1727, 10, -4 }, { 10829, 10, -4 }, { 31491, 10, -4 }, { 38452, 10, -4 }, { 30981, 10, -4 }, { 55702, 10, -4 }, { 28847, 10, -4 }, { 5395, 10, -3 }, { -13927, 10, -4 }, { -2687, 10, -3 }, { -57484, 10, -4 }, { 77735, 10, -4 }, { 60111, 10, -4 }, { 68713, 10, -4 }, { -22463, 10, -4 }, { -14143, 10, -4 }, { -17587, 10, -4 }, { -74843, 10, -4 }, { -60353, 10, -4 }, { -69856, 10, -4 } }, y { { -11055, 10, -4 }, { 846, 10, -4 }, { 28012, 10, -4 }, { 16367, 10, -4 }, { -10236, 10, -4 }, { -28758, 10, -4 }, { -26258, 10, -4 }, { 4988, 10, -4 }, { -605, 10, -4 }, { 9409, 10, -4 }, { -535, 10, -3 }, { -5238, 10, -4 }, { -15467, 10, -4 }, { 21071, 10, -4 }, { -2569, 10, -4 }, { -15521, 10, -4 }, { 16883, 10, -4 }, { -4494, 10, -4 }, { 4926, 10, -4 }, { -7055, 10, -4 }, { -13069, 10, -4 }, { 6744, 10, -4 }, { -33384, 10, -4 }, { -4916, 10, -4 }, { 14654, 10, -4 }, { 8815, 10, -4 }, { 264, 10, -4 }, { 3317, 10, -3 }, { 17827, 10, -4 }, { 13733, 10, -4 }, { -9139, 10, -4 }, { 6914, 10, -4 }, { 13193, 10, -4 }, { -693, 10, -4 }, { -14071, 10, -4 }, { 3373, 10, -4 }, { -17821, 10, -4 }, { -24895, 10, -4 }, { 26893, 10, -4 }, { 28004, 10, -4 }, { -9793, 10, -4 }, { 241, 10, -2 }, { -4249, 10, -4 }, { -13211, 10, -4 }, { 10875, 10, -4 }, { -44001, 10, -4 }, { -9314, 10, -4 }, { -4809, 10, -4 }, { -5521, 10, -4 }, { 10279, 10, -4 }, { 43936, 10, -4 }, { 31966, 10, -4 }, { 2894, 10, -3 }, { 24157, 10, -4 }, { 22639, 10, -4 }, { 8086, 10, -4 } }, z { { 31167, 10, -4 }, { -1713, 10, -4 }, { 2895, 10, -4 }, { -3854, 10, -4 }, { 2723, 10, -4 }, { -304, 10, -3 }, { -7188, 10, -4 }, { -2356, 10, -4 }, { 9778, 10, -4 }, { -13215, 10, -4 }, { -7907, 10, -4 }, { 20432, 10, -4 }, { 14785, 10, -4 }, { -8216, 10, -4 }, { -17868, 10, -4 }, { -635, 10, -4 }, { -3043, 10, -4 }, { -14434, 10, -4 }, { -601, 10, -3 }, { -1305, 10, -4 }, { -4723, 10, -4 }, { 1252, 10, -4 }, { -6213, 10, -4 }, { -5492, 10, -4 }, { 411, 10, -4 }, { -2964, 10, -4 }, { 12424, 10, -4 }, { 629, 10, -3 }, { 802, 10, -3 }, { 926, 10, -4 }, { 7224, 10, -4 }, { 14336, 10, -4 }, { -21771, 10, -4 }, { -15914, 10, -4 }, { -1224, 10, -3 }, { 24381, 10, -4 }, { 22537, 10, -4 }, { 12499, 10, -4 }, { -522, 10, -4 }, { -16552, 10, -4 }, { -24422, 10, -4 }, { 2911, 10, -4 }, { 34673, 10, -4 }, { -18019, 10, -4 }, { 3915, 10, -4 }, { -8211, 10, -4 }, { -8131, 10, -4 }, { 15237, 10, -4 }, { 16566, 10, -4 }, { 16843, 10, -4 }, { 7908, 10, -4 }, { -1931, 10, -4 }, { 15694, 10, -4 }, { 5723, 10, -4 }, { 15902, 10, -4 }, { 1145, 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 "0431211000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1236478, 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 { 56002, 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 { "10411042 1 17908422808117974663", "10498660 4 18412544314837534429", "10670039 82 18412258428865925517", "11578080 2 16987702666948786496", "11796584 16 18130791179102752198", "11828532 37 18269274737160631167", "12107183 9 18192427472946151274", "12236239 1 18040433317351697174", "12788726 201 18117270570489281291", "12838862 33 18339068303845824829", "13177829 73 18335702724147823164", "13782708 43 17131269202426876407", "13911987 19 15984831479840518668", "13947920 75 18411414012161802533", "14739800 52 18266440157482547080", "14790565 3 18270411477945601137", "14840074 17 18040725744959711069", "14955137 171 13551196589306743734", "15183329 4 18412269415587441038", "15297060 5 18273219677427697073", "15328829 1 18041268873527772040", "15420108 30 17901946340584454148", "15575132 122 18188492368201919869", "18608769 82 18272094929057840751", "19319366 153 18040713636897952835", "20511986 3 18113886174180911516", "21033648 29 17417517103716372074", "21033650 10 18266486281383686516", "21223535 225 15769504119146984241", "21756936 100 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{ 208, 10, -2 }, { 49, 10, -2 }, { -156, 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 { 1205242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3025, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 128, 101, 59, 81, 70, 32, 56, 15, 50, 125, 64, 29, 55, 102, 33, 58, 116, 25, 111, 39, 51, 79, 139, 109, 113, 65, 115, 52, 22, 36, 9, 60, 24, 77, 122, 2, 132, 10, 13, 96, 43, 107, 49, 12, 28, 124, 110, 94, 41, 86, 87, 73, 4, 47, 105, 26, 99, 98, 23, 118, 78, 14, 17, 54, 136, 8, 75, 20, 30, 126, 40, 85, 121, 74, 46, 131, 21, 68, 53, 100, 27, 19, 138, 92, 71, 97, 82, 130, 7, 89, 6, 137, 63, 72, 45, 44, 108, 37, 76, 34, 67, 11, 18, 62, 83, 80, 112, 133, 57, 91, 3, 90, 84, 5, 127, 120, 95, 42, 38, 123, 66, 114, 103, 35, 93, 69, 106, 31, 129, 61, 16, 104, 135, 117, 134, 48, 88, 119 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.68", "10 0.14", "11 0.37", "12 0.28", "13 0.37", "14 0.14", "15 -0.29", "16 0.41", "17 -0.29", "18 -0.15", "19 0.08", "2 -0.36", "21 0.31", "22 -0.15", "23 0.47", "24 -0.15", "25 0.08", "26 0.08", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "4 -0.36", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "6 -0.62", "7 -0.62" } }, { 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 { 66, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 5 6 16 cation", "3 6 7 23 cation", "6 10 14 15 17 18 19 rings", "6 20 21 22 24 25 26 rings", "6 5 8 9 11 12 13 rings", "6 6 7 16 20 21 23 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }