PC-Compounds ::= { { id { id cid 54671008 }, 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 }, element { f, o, o, o, o, o, n, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 21, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 31, 20, 46, 17, 21, 23, 28, 22, 13, 21, 39, 14, 17, 19, 14, 18, 22, 24, 43, 12, 23, 28, 14, 15, 16, 33, 34, 35, 36, 37, 38, 20, 20, 22, 40, 41, 42, 23, 25, 44, 45, 26, 27, 29, 47, 30, 48, 32, 31, 49, 31, 50, 51, 52, 53 }, order { single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 54115, 10, -4 }, { 15813, 10, -4 }, { -11133, 10, -4 }, { -35938, 10, -4 }, { -5369, 10, -3 }, { 33344, 10, -4 }, { -25255, 10, -4 }, { -13682, 10, -4 }, { 5333, 10, -4 }, { 32059, 10, -4 }, { -44192, 10, -4 }, { -54525, 10, -4 }, { -15666, 10, -4 }, { -7325, 10, -4 }, { -22552, 10, -4 }, { -6877, 10, -4 }, { -65, 10, -2 }, { 12742, 10, -4 }, { -28032, 10, -4 }, { 801, 10, -3 }, { -34732, 10, -4 }, { 27054, 10, -4 }, { -44073, 10, -4 }, { 45861, 10, -4 }, { 48063, 10, -4 }, { 51403, 10, -4 }, { 46768, 10, -4 }, { -59784, 10, -4 }, { 5345, 10, -3 }, { 48817, 10, -4 }, { 52157, 10, -4 }, { -71034, 10, -4 }, { -22908, 10, -4 }, { -33047, 10, -4 }, { -17158, 10, -4 }, { -12459, 10, -4 }, { 122, 10, -3 }, { -2316, 10, -4 }, { -24467, 10, -4 }, { -34695, 10, -4 }, { -31638, 10, -4 }, { -29543, 10, -4 }, { 25822, 10, -4 }, { 5227, 10, -3 }, { 48547, 10, -4 }, { 10026, 10, -4 }, { 5247, 10, -3 }, { 44149, 10, -4 }, { 56054, 10, -4 }, { 47804, 10, -4 }, { -79009, 10, -4 }, { -67785, 10, -4 }, { -75183, 10, -4 } }, y { { 4555, 10, -3 }, { -39553, 10, -4 }, { -44065, 10, -4 }, { 14861, 10, -4 }, { 23297, 10, -4 }, { -20234, 10, -4 }, { 353, 10, -4 }, { -25096, 10, -4 }, { -11638, 10, -4 }, { -10616, 10, -4 }, { 9468, 10, -4 }, { 16089, 10, -4 }, { -4802, 10, -4 }, { -14224, 10, -4 }, { -12538, 10, -4 }, { 6329, 10, -4 }, { -34173, 10, -4 }, { -2026, 10, -3 }, { -27042, 10, -4 }, { -3111, 10, -3 }, { 9901, 10, -4 }, { -17123, 10, -4 }, { 13988, 10, -4 }, { -649, 10, -3 }, { 7386, 10, -4 }, { 9288, 10, -4 }, { 18378, 10, -4 }, { 2405, 10, -3 }, { 22178, 10, -4 }, { 31269, 10, -4 }, { 33169, 10, -4 }, { 33408, 10, -4 }, { -647, 10, -3 }, { -14965, 10, -4 }, { -21673, 10, -4 }, { 13314, 10, -4 }, { 2346, 10, -4 }, { 12312, 10, -4 }, { -2147, 10, -4 }, { -18549, 10, -4 }, { -33895, 10, -4 }, { -32507, 10, -4 }, { -8438, 10, -4 }, { -13647, 10, -4 }, { -704, 10, -3 }, { -46576, 10, -4 }, { 82, 10, -3 }, { 17028, 10, -4 }, { 23663, 10, -4 }, { 39829, 10, -4 }, { 30752, 10, -4 }, { 43629, 10, -4 }, { 33219, 10, -4 } }, z { { -10461, 10, -4 }, { -15613, 10, -4 }, { -1238, 10, -3 }, { 20565, 10, -4 }, { 1068, 10, -4 }, { -13031, 10, -4 }, { 5959, 10, -4 }, { 11, 10, -2 }, { 5855, 10, -4 }, { 8171, 10, -4 }, { -13731, 10, -4 }, { -20094, 10, -4 }, { 15391, 10, -4 }, { 7037, 10, -4 }, { 26549, 10, -4 }, { 20928, 10, -4 }, { -6741, 10, -4 }, { -1748, 10, -4 }, { 3088, 10, -4 }, { -8037, 10, -4 }, { 9395, 10, -4 }, { -2948, 10, -4 }, { -1409, 10, -4 }, { 9383, 10, -4 }, { 4093, 10, -4 }, { -9316, 10, -4 }, { 12584, 10, -4 }, { -11079, 10, -4 }, { -14234, 10, -4 }, { 7667, 10, -4 }, { -5742, 10, -4 }, { -1227, 10, -3 }, { 35696, 10, -4 }, { 24613, 10, -4 }, { 29311, 10, -4 }, { 27247, 10, -4 }, { 27168, 10, -4 }, { 1294, 10, -3 }, { -3877, 10, -4 }, { 2353, 10, -4 }, { -4688, 10, -4 }, { 12444, 10, -4 }, { 15895, 10, -4 }, { 4097, 10, -4 }, { 19993, 10, -4 }, { -19052, 10, -4 }, { -1604, 10, -3 }, { 23045, 10, -4 }, { -24672, 10, -4 }, { 14272, 10, -4 }, { -5267, 10, -4 }, { -10109, 10, -4 }, { -22392, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034236A000000001" }, { 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 { 853934, 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 { 50747, 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 { "10258939 38 18189345739316977355", "10498660 4 18130234873494762856", "10670039 82 17768542930278364796", "10673678 19 18340483379309561245", "10811444 77 18338794520738504444", "11374522 363 18192150623059258372", "12422481 6 17603304860316216012", "12539747 72 17313670335640420009", "13383661 66 13181877333168491365", "13782708 43 11167934750067440169", "13911987 19 18273221910705377993", "14117953 113 18340484449009735916", "14251764 30 10519692402482061069", "14739800 52 17169539715277545121", "15082195 135 18272927211202758411", "15274700 147 16890624783535598284", "15575132 122 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"2019.06.18" }, value fvec { { 59204, 10, -2 }, { 1542, 10, -2 }, { 569, 10, -2 }, { 193, 10, -2 }, { 427, 10, -2 }, { 85, 10, -2 }, { 6, 10, -1 }, { -2411, 10, -2 }, { -54, 10, -1 }, { -131, 10, -2 }, { -307, 10, -2 }, { 12, 10, -1 }, { -9, 10, -2 }, { 154, 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 { 1276998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3271, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 14, 8, 21, 18, 16, 10, 29, 6, 11, 27, 12, 17, 5, 26, 19, 22, 7, 24, 2, 15, 9, 28, 3, 23, 25, 20, 4 } } } } }, 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 { "37", "1 -0.19", "10 -0.73", "11 -0.34", "12 -0.34", "13 0.36", "14 0.45", "17 0.62", "18 0.19", "19 0.3", "2 -0.53", "20 0.09", "21 0.71", "22 0.62", "23 0.39", "24 0.44", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.3", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.19", "32 0.18", "39 0.37", "4 -0.57", "43 0.37", "46 0.45", "47 0.15", "48 0.15", "49 0.15", "5 -0.28", "50 0.15", "6 -0.57", "7 -0.73", "8 -0.42", "9 -0.62" } }, { 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 { 8, 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 { "10", "1 10 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "3 13 15 16 hydrophobe", "5 5 11 12 23 28 rings", "6 25 26 27 29 30 31 rings", "6 8 9 14 17 18 20 rings" } } }, count { heavy-atom 32, 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 10 } } }