PC-Compounds ::= { { id { id cid 46907753 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 12, 10, 11, 13, 12, 34, 35, 13, 15, 13, 16, 19, 23, 24, 8, 9, 12, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 15, 16, 17, 37, 36, 18, 20, 19, 38, 21, 22, 39, 22, 40, 41, 42, 43, 44, 45, 46, 47 }, order { double, 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, double, single, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 57192, 10, -4 }, { 26902, 10, -4 }, { 69163, 10, -4 }, { 8081, 10, -4 }, { 5872, 10, -4 }, { -57708, 10, -4 }, { 55861, 10, -4 }, { 46957, 10, -4 }, { 48714, 10, -4 }, { 32925, 10, -4 }, { 34785, 10, -4 }, { 60616, 10, -4 }, { 12965, 10, -4 }, { -13769, 10, -4 }, { -5381, 10, -4 }, { -7523, 10, -4 }, { -28116, 10, -4 }, { -35923, 10, -4 }, { -4981, 10, -3 }, { -34197, 10, -4 }, { -55892, 10, -4 }, { -48084, 10, -4 }, { -51488, 10, -4 }, { -72145, 10, -4 }, { 64848, 10, -4 }, { 51631, 10, -4 }, { 4595, 10, -3 }, { 47608, 10, -4 }, { 54506, 10, -4 }, { 27049, 10, -4 }, { 33146, 10, -4 }, { 35504, 10, -4 }, { 30208, 10, -4 }, { 72992, 10, -4 }, { 72367, 10, -4 }, { -12954, 10, -4 }, { -901, 10, -3 }, { -31096, 10, -4 }, { -28513, 10, -4 }, { -66648, 10, -4 }, { -52821, 10, -4 }, { -44907, 10, -4 }, { -45817, 10, -4 }, { -58939, 10, -4 }, { -76319, 10, -4 }, { -75222, 10, -4 }, { -76836, 10, -4 } }, y { { -20214, 10, -4 }, { 2861, 10, -4 }, { -2714, 10, -4 }, { 15091, 10, -4 }, { -6401, 10, -4 }, { -15111, 10, -4 }, { 1089, 10, -4 }, { -5939, 10, -4 }, { 13023, 10, -4 }, { -9046, 10, -4 }, { 9517, 10, -4 }, { -8417, 10, -4 }, { 3898, 10, -4 }, { 5892, 10, -4 }, { 15763, 10, -4 }, { -507, 10, -3 }, { 6969, 10, -4 }, { -4532, 10, -4 }, { -3487, 10, -4 }, { 19518, 10, -4 }, { 9063, 10, -4 }, { 20564, 10, -4 }, { -28194, 10, -4 }, { -14123, 10, -4 }, { 4698, 10, -4 }, { -15163, 10, -4 }, { 662, 10, -4 }, { 20758, 10, -4 }, { 17651, 10, -4 }, { -12562, 10, -4 }, { -1719, 10, -3 }, { 2959, 10, -4 }, { 1889, 10, -3 }, { -82, 10, -2 }, { 6889, 10, -4 }, { -13397, 10, -4 }, { 24773, 10, -4 }, { -14232, 10, -4 }, { 28709, 10, -4 }, { 10409, 10, -4 }, { 30333, 10, -4 }, { -2914, 10, -3 }, { -30231, 10, -4 }, { -36183, 10, -4 }, { -9475, 10, -4 }, { -8431, 10, -4 }, { -23988, 10, -4 } }, z { { -605, 10, -3 }, { 3656, 10, -4 }, { -14985, 10, -4 }, { -2813, 10, -4 }, { 7859, 10, -4 }, { -2597, 10, -4 }, { 4744, 10, -4 }, { 1497, 10, -3 }, { -1564, 10, -4 }, { 9716, 10, -4 }, { -6788, 10, -4 }, { -585, 10, -3 }, { 2863, 10, -4 }, { 1346, 10, -4 }, { -3411, 10, -4 }, { 6933, 10, -4 }, { 531, 10, -4 }, { -63, 10, -3 }, { -1416, 10, -4 }, { 907, 10, -4 }, { -104, 10, -3 }, { 119, 10, -4 }, { -3074, 10, -4 }, { -3426, 10, -4 }, { 9926, 10, -4 }, { 18623, 10, -4 }, { 23693, 10, -4 }, { 6161, 10, -4 }, { -9621, 10, -4 }, { 18288, 10, -4 }, { 2386, 10, -4 }, { -15553, 10, -4 }, { -10155, 10, -4 }, { -22614, 10, -4 }, { -14308, 10, -4 }, { 11286, 10, -4 }, { -8252, 10, -4 }, { -1215, 10, -4 }, { 2048, 10, -4 }, { -1606, 10, -4 }, { 467, 10, -4 }, { -11784, 10, -4 }, { 6078, 10, -4 }, { -3937, 10, -4 }, { 5575, 10, -4 }, { -12268, 10, -4 }, { -4289, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC16900000001" }, { 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 { 920768, 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 { 40596, 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 { "10299344 5 18333733506985019587", "10595046 47 18334574641986332464", "11315181 36 18343022194792853065", "11524674 6 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61 18333725840921973035", "18222031 100 18040991860521336976", "18335252 98 18202282537473246050", "18681886 176 18411416237377017656", "18927931 339 18410012152823443759", "20028762 73 18410851075241638714", "21150785 3 18041001765153329974", "21236236 1 18408885140366857027", "21267235 1 18335986454567770787", "21623969 137 16989130846099910542", "21641784 216 15864923010917763118", "21709351 56 17967246503724560221", "220451 1 18260268508025232265", "2297311 6 18273215287924004873", "2303208 19 17632857533757732538", "23035841 295 18412544319211460659", "23081809 10 17458341901551692728", "23402539 116 18408880737682779453", "23522609 53 17970089767679896228", "23536379 177 18272370845581836616", "23559900 14 18267857458415315977", "23569943 247 18048317743679394306", "24771293 8 18114180878569958844", "29717793 49 18408325480131687044", "3004659 81 18260829302269035028", "335352 9 18408879634741257037", "34797466 226 17846502581905768144", "397830 11 17273397572975126938", "4073 2 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} }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2539, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 10, 18, 26, 25, 6, 20, 11, 7, 4, 19, 29, 12, 8, 17, 21, 24, 5, 30, 14, 2, 23, 3, 27, 22, 16, 28, 15, 13 } } } } }, 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 { "28", "1 -0.57", "10 0.37", "11 0.37", "12 0.57", "13 0.72", "15 0.16", "16 0.16", "18 -0.15", "19 0.1", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.37", "24 0.37", "3 -0.8", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "5 -0.62", "6 -0.84", "7 0.06" } }, { 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 { 52, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 3 donor", "1 5 acceptor", "1 6 cation", "4 2 4 5 13 cation", "6 17 18 19 20 21 22 rings", "6 2 7 8 9 10 11 rings", "6 4 5 13 14 15 16 rings" } } }, count { heavy-atom 24, 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 } } }