PC-Compounds ::= { { id { id cid 68561774 }, 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 }, element { cl, s, o, o, o, o, o, n, n, 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, 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, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33, 34, 34, 34, 35, 36, 36, 37, 38, 39, 39, 40, 40 }, aid2 { 41, 38, 41, 24, 29, 19, 65, 24, 25, 12, 37, 16, 17, 18, 13, 24, 52, 22, 23, 25, 27, 29, 34, 35, 14, 15, 42, 16, 43, 44, 17, 45, 46, 47, 48, 49, 50, 20, 21, 51, 22, 23, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 26, 30, 32, 28, 33, 30, 31, 31, 64, 66, 33, 67, 68, 35, 69, 70, 36, 37, 71, 38, 39, 40, 72, 41, 73 }, order { single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 60095, 10, -4 }, { 33937, 10, -4 }, { 2191, 10, -4 }, { -8209, 10, -3 }, { 1879, 10, -4 }, { -77045, 10, -4 }, { 8565, 10, -4 }, { 57132, 10, -4 }, { 20544, 10, -4 }, { -72529, 10, -4 }, { -14197, 10, -4 }, { -2016, 10, -4 }, { 29078, 10, -4 }, { 3862, 10, -3 }, { 37019, 10, -4 }, { 49754, 10, -4 }, { 48209, 10, -4 }, { 6805, 10, -3 }, { -78462, 10, -4 }, { 62676, 10, -4 }, { 78529, 10, -4 }, { -65231, 10, -4 }, { -85634, 10, -4 }, { 7671, 10, -4 }, { -69043, 10, -4 }, { -5463, 10, -3 }, { -27635, 10, -4 }, { -33027, 10, -4 }, { -10919, 10, -4 }, { -46791, 10, -4 }, { -22366, 10, -4 }, { -48977, 10, -4 }, { -35349, 10, -4 }, { -4868, 10, -4 }, { 3717, 10, -4 }, { 17751, 10, -4 }, { 20283, 10, -4 }, { 32893, 10, -4 }, { 45321, 10, -4 }, { 55842, 10, -4 }, { 51053, 10, -4 }, { 2257, 10, -3 }, { 33103, 10, -4 }, { 43168, 10, -4 }, { 41463, 10, -4 }, { 30382, 10, -4 }, { 45446, 10, -4 }, { 56584, 10, -4 }, { 53652, 10, -4 }, { 43243, 10, -4 }, { 73033, 10, -4 }, { 24277, 10, -4 }, { -7912, 10, -3 }, { 70618, 10, -4 }, { 54252, 10, -4 }, { 60019, 10, -4 }, { 87294, 10, -4 }, { 81958, 10, -4 }, { 74925, 10, -4 }, { -57304, 10, -4 }, { -61404, 10, -4 }, { -90247, 10, -4 }, { -92551, 10, -4 }, { -51188, 10, -4 }, { -75735, 10, -4 }, { -23037, 10, -4 }, { -55143, 10, -4 }, { -3109, 10, -3 }, { 143, 10, -3 }, { -10328, 10, -4 }, { 24854, 10, -4 }, { 46977, 10, -4 }, { 66375, 10, -4 } }, y { { -50422, 10, -4 }, { -4038, 10, -3 }, { 20124, 10, -4 }, { -2221, 10, -4 }, { 17549, 10, -4 }, { 371, 10, -4 }, { -28385, 10, -4 }, { 24033, 10, -4 }, { 25666, 10, -4 }, { -881, 10, -4 }, { 3935, 10, -4 }, { -21898, 10, -4 }, { 27606, 10, -4 }, { 39381, 10, -4 }, { 14917, 10, -4 }, { 36056, 10, -4 }, { 12409, 10, -4 }, { 21291, 10, -4 }, { -7735, 10, -4 }, { 14529, 10, -4 }, { 12579, 10, -4 }, { -2741, 10, -4 }, { -1736, 10, -4 }, { 2079, 10, -3 }, { 71, 10, -4 }, { 542, 10, -4 }, { 1259, 10, -4 }, { 11279, 10, -4 }, { 15268, 10, -4 }, { 10901, 10, -4 }, { 20048, 10, -4 }, { -932, 10, -3 }, { -9155, 10, -4 }, { -4082, 10, -4 }, { -1306, 10, -3 }, { -13511, 10, -4 }, { -23304, 10, -4 }, { -27938, 10, -4 }, { -23518, 10, -4 }, { -30438, 10, -4 }, { -39883, 10, -4 }, { 29868, 10, -4 }, { 48196, 10, -4 }, { 42079, 10, -4 }, { 15898, 10, -4 }, { 619, 10, -3 }, { 35085, 10, -4 }, { 44638, 10, -4 }, { 3526, 10, -4 }, { 9921, 10, -4 }, { 30667, 10, -4 }, { 27546, 10, -4 }, { -18692, 10, -4 }, { 14441, 10, -4 }, { 1978, 10, -3 }, { 4021, 10, -4 }, { 11458, 10, -4 }, { 17159, 10, -4 }, { 2496, 10, -4 }, { -10244, 10, -4 }, { 662, 10, -3 }, { 8064, 10, -4 }, { -8478, 10, -4 }, { 18659, 10, -4 }, { -6064, 10, -4 }, { 28915, 10, -4 }, { -17354, 10, -4 }, { -16935, 10, -4 }, { 2858, 10, -4 }, { -10049, 10, -4 }, { -7507, 10, -4 }, { -15758, 10, -4 }, { -28533, 10, -4 } }, z { { 20353, 10, -4 }, { 1052, 10, -3 }, { -935, 10, -3 }, { 38181, 10, -4 }, { 13767, 10, -4 }, { -15484, 10, -4 }, { -1132, 10, -4 }, { 6139, 10, -4 }, { 264, 10, -3 }, { 705, 10, -3 }, { -1651, 10, -3 }, { -7381, 10, -4 }, { 14148, 10, -4 }, { 12022, 10, -4 }, { 17334, 10, -4 }, { 2039, 10, -4 }, { 7175, 10, -4 }, { -3201, 10, -4 }, { 25387, 10, -4 }, { -15783, 10, -4 }, { 3652, 10, -4 }, { 19451, 10, -4 }, { 13239, 10, -4 }, { 3441, 10, -4 }, { -6166, 10, -4 }, { -9274, 10, -4 }, { -15163, 10, -4 }, { -7065, 10, -4 }, { -9563, 10, -4 }, { -4069, 10, -4 }, { -3613, 10, -4 }, { -17334, 10, -4 }, { -20438, 10, -4 }, { -24159, 10, -4 }, { -15599, 10, -4 }, { -1497, 10, -3 }, { -5734, 10, -4 }, { -1196, 10, -4 }, { -5165, 10, -4 }, { 1501, 10, -4 }, { 10311, 10, -4 }, { 22684, 10, -4 }, { 8537, 10, -4 }, { 21645, 10, -4 }, { 27327, 10, -4 }, { 17677, 10, -4 }, { -7988, 10, -4 }, { 1741, 10, -4 }, { 10545, 10, -4 }, { -2273, 10, -4 }, { -5987, 10, -4 }, { -6614, 10, -4 }, { 25659, 10, -4 }, { -23361, 10, -4 }, { -20377, 10, -4 }, { -1428, 10, -3 }, { -2832, 10, -4 }, { 12999, 10, -4 }, { 5922, 10, -4 }, { 18939, 10, -4 }, { 23613, 10, -4 }, { 14746, 10, -4 }, { 813, 10, -3 }, { 2143, 10, -4 }, { 44458, 10, -4 }, { 2546, 10, -4 }, { -21308, 10, -4 }, { -26676, 10, -4 }, { -29862, 10, -4 }, { -31529, 10, -4 }, { -20473, 10, -4 }, { -12523, 10, -4 }, { -137, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04162B6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 734563, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 76216, 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 { "10190108 129 18341622533106483088", "10674148 151 16988565749459789536", "10675989 125 18200021993365486064", "12758862 65 18335430006578599755", "13111901 25 17917435272136801385", "13383668 40 18261966171870381963", "13560911 43 18264761070552178378", "13751561 76 18186242826849708794", "13782708 43 17896315822778663739", "14028597 1 17703799123383088337", "14114211 68 18261685839755859900", "14849402 71 18412816989584322894", "15264996 151 18189607251917808088", "15328684 2 17132120126559879403", "15400415 2 17764007461409180368", "15444296 7 12179841719031213048", "15927050 60 18197765812036156926", "16096371 109 18336540628985771245", "16112460 7 18202005434773755691", "19841028 212 18341036511670208895", "21360443 120 18336256930217827388", "21927370 108 18125439705401674362", "22223350 30 18187654656184663995", "3178227 256 18340488958493827384", "3411729 13 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double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 62, 50, 87, 49, 53, 57, 36, 83, 75, 44, 10, 40, 78, 39, 22, 74, 69, 33, 61, 71, 30, 13, 21, 67, 5, 25, 86, 34, 11, 65, 38, 42, 70, 66, 73, 26, 23, 28, 15, 85, 47, 31, 51, 18, 80, 82, 29, 81, 68, 84, 32, 54, 55, 20, 76, 2, 16, 52, 37, 24, 3, 60, 64, 17, 19, 48, 45, 35, 27, 59, 41, 56, 7, 43, 58, 46, 72, 79, 77, 63, 6, 8, 12, 9, 4, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "45", "1 -0.12", "10 -0.51", "11 0.05", "12 -0.41", "13 0.3", "16 0.27", "17 0.27", "18 0.27", "19 0.26", "2 -0.08", "22 0.22", "23 0.22", "24 0.78", "25 0.54", "26 0.09", "27 -0.15", "29 -0.09", "3 -0.21", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.44", "35 0.11", "36 -0.15", "37 0.14", "38 0.04", "39 -0.15", "4 -0.66", "40 -0.15", "41 0.16", "5 -0.57", "52 0.37", "6 -0.57", "64 0.15", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "7 -0.02", "71 0.15", "72 0.15", "73 0.15", "8 -0.81", "9 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 12, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "15", "1 11 cation", "1 12 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 9 donor", "3 18 20 21 hydrophobe", "4 10 19 22 23 rings", "5 11 27 28 29 31 rings", "5 2 38 39 40 41 rings", "5 7 12 35 36 37 rings", "6 26 27 28 30 32 33 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 41, 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 2 } } }