PC-Compounds ::= { { id { id cid 46179731 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 25, 26, 8, 67, 6, 21, 27, 25, 29, 60, 7, 28, 26, 66, 10, 11, 12, 13, 18, 19, 35, 36, 37, 38, 39, 40, 41, 42, 43, 15, 16, 44, 45, 17, 46, 47, 20, 48, 49, 22, 50, 51, 23, 52, 24, 53, 25, 54, 55, 23, 24, 26, 56, 57, 58, 59, 28, 61, 30, 31, 32, 31, 33, 62, 34, 63, 34, 64, 65 }, order { double, double, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 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10, -4 }, { 88764, 10, -4 }, { -38413, 10, -4 }, { -36721, 10, -4 }, { -104904, 10, -4 }, { -104278, 10, -4 }, { 42415, 10, -4 }, { 73255, 10, -4 }, { -15707, 10, -4 }, { 29418, 10, -4 }, { 7303, 10, -4 }, { -18232, 10, -4 }, { 23629, 10, -4 }, { 934, 10, -4 }, { -11249, 10, -3 }, { -114969, 10, -4 } }, y { { 29491, 10, -4 }, { -30021, 10, -4 }, { -3595, 10, -3 }, { 9249, 10, -4 }, { 14957, 10, -4 }, { 20922, 10, -4 }, { 28874, 10, -4 }, { -24654, 10, -4 }, { -33681, 10, -4 }, { -22391, 10, -4 }, { -30915, 10, -4 }, { -37682, 10, -4 }, { -46339, 10, -4 }, { -3923, 10, -4 }, { -752, 10, -4 }, { 8679, 10, -4 }, { -13288, 10, -4 }, { -23818, 10, -4 }, { -10406, 10, -4 }, { 5871, 10, -4 }, { -1272, 10, -4 }, { -10371, 10, -4 }, { -13257, 10, -4 }, { 154, 10, -4 }, { 18302, 10, -4 }, { -22724, 10, -4 }, { 9399, 10, -4 }, { 21966, 10, -4 }, { 2367, 10, -3 }, { 27187, 10, -4 }, { 18595, 10, -4 }, { 37339, 10, -4 }, { 40856, 10, -4 }, { 45932, 10, -4 }, { -39652, 10, -4 }, { -28678, 10, -4 }, { -22547, 10, -4 }, { -45788, 10, -4 }, { -29147, 10, -4 }, { -41147, 10, -4 }, { -54555, 10, -4 }, { -50028, 10, -4 }, { -44131, 10, -4 }, { -11389, 10, -4 }, { -8304, 10, -4 }, { 3466, 10, -4 }, { 6847, 10, -4 }, { 13027, 10, -4 }, { 16222, 10, -4 }, { -17656, 10, -4 }, { -20885, 10, -4 }, { -33042, 10, -4 }, { -8764, 10, -4 }, { 1235, 10, -4 }, { -1214, 10, -4 }, { -2687, 10, -4 }, { -6348, 10, -4 }, { -14931, 10, -4 }, { 9326, 10, -4 }, { 514, 10, -3 }, { 1175, 10, -4 }, { 7922, 10, -4 }, { 42014, 10, -4 }, { 47731, 10, -4 }, { 56576, 10, -4 }, { -18204, 10, -4 }, { -42274, 10, -4 } }, z { { 4564, 10, -4 }, { 10215, 10, -4 }, { -14904, 10, -4 }, { -3205, 10, -4 }, { 1025, 10, -4 }, { -8762, 10, -4 }, { -8554, 10, -4 }, { -12272, 10, -4 }, { 2114, 10, -4 }, { 715, 10, -4 }, { -3317, 10, -4 }, { 17074, 10, -4 }, { -5543, 10, -4 }, { 2146, 10, -4 }, { 3691, 10, -4 }, { 3791, 10, -4 }, { 1739, 10, -4 }, { 5251, 10, -4 }, { -5131, 10, -4 }, { 1953, 10, -4 }, { -1902, 10, -4 }, { 2928, 10, -4 }, { 3944, 10, -4 }, { -644, 10, -3 }, { 2789, 10, -4 }, { 845, 10, -4 }, { 704, 10, -4 }, { -2789, 10, -4 }, { 1122, 10, -4 }, { -752, 10, -4 }, { -853, 10, -4 }, { 3198, 10, -4 }, { 1323, 10, -4 }, { 3296, 10, -4 }, { -1934, 10, -4 }, { -14048, 10, -4 }, { 1948, 10, -4 }, { 18137, 10, -4 }, { 22962, 10, -4 }, { 21605, 10, -4 }, { -4762, 10, -4 }, { -1607, 10, -4 }, { -16185, 10, -4 }, { 9601, 10, -4 }, { -7743, 10, -4 }, { 1364, 10, -3 }, { -3656, 10, -4 }, { 1372, 10, -3 }, { -3509, 10, -4 }, { -8112, 10, -4 }, { 9138, 10, -4 }, { 9837, 10, -4 }, { -8823, 10, -4 }, { -7847, 10, -4 }, { 9618, 10, -4 }, { -4329, 10, -4 }, { 12865, 10, -4 }, { 7645, 10, -4 }, { -11049, 10, -4 }, { -502, 10, -4 }, { 5483, 10, -4 }, { -2573, 10, -4 }, { 4821, 10, -4 }, { 1477, 10, -4 }, { 4923, 10, -4 }, { -19941, 10, -4 }, { -17527, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C0A59300000001" }, { 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 { 884064, 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 { 50746, 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 { "10029044 110 8502658108684459423", "10168742 298 17749678493612517815", "10209105 3 18409728453095657393", "10258705 36 17970923374046346107", "10411042 1 18410857633556823816", "10533779 1 8790877467723122846", "11409948 35 18409729595662680613", "11421887 45 8574135099800206582", "11607047 74 18263367061512794780", "11672396 167 18411417315967469241", "117089 54 18336836290508102890", "11963148 33 17756988910149872714", 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-2 }, { 1, 10, -1 }, { -65, 10, -2 }, { -344, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 137832, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3721, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 38, 3, 64, 43, 5, 67, 58, 31, 68, 37, 13, 33, 57, 55, 23, 39, 14, 46, 27, 36, 11, 24, 41, 48, 21, 8, 65, 51, 30, 44, 22, 35, 56, 16, 20, 66, 53, 47, 18, 15, 52, 59, 7, 54, 34, 4, 45, 17, 2, 61, 32, 12, 6, 10, 49, 19, 29, 50, 42, 63, 9, 26, 28, 25, 40, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype 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acceptor", "1 5 donor", "1 8 donor", "3 14 16 20 hydrophobe", "3 15 17 22 hydrophobe", "4 9 11 12 13 hydrophobe", "5 4 6 7 27 28 rings", "6 10 18 19 21 23 24 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 34, 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 6 } } }