PC-Compounds ::= { { id { id cid 71906 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 28, 28, 28 }, aid2 { 5, 19, 9, 19, 21, 27, 6, 7, 10, 9, 11, 16, 8, 15, 29, 12, 14, 30, 13, 21, 13, 31, 32, 12, 33, 34, 35, 36, 37, 38, 17, 20, 22, 18, 39, 40, 41, 42, 43, 18, 25, 44, 45, 24, 46, 23, 47, 48, 26, 49, 50, 51, 27, 52, 53, 28, 55, 56, 27, 54, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 15, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 6, bottom 13, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 20, bottom 17, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 2, bottom 24, below 46, parity any, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -985, 10, -3 }, { -31934, 10, -4 }, { -39144, 10, -4 }, { 64746, 10, -4 }, { -9781, 10, -4 }, { -16693, 10, -4 }, { 5053, 10, -4 }, { 12625, 10, -4 }, { -30899, 10, -4 }, { -18792, 10, -4 }, { -9836, 10, -4 }, { 5257, 10, -4 }, { -32987, 10, -4 }, { 27942, 10, -4 }, { 12016, 10, -4 }, { -16467, 10, -4 }, { 34182, 10, -4 }, { 26584, 10, -4 }, { -22044, 10, -4 }, { 34965, 10, -4 }, { -41669, 10, -4 }, { 30111, 10, -4 }, { 50128, 10, -4 }, { -27963, 10, -4 }, { 45893, 10, -4 }, { -55745, 10, -4 }, { 54304, 10, -4 }, { -40001, 10, -4 }, { 5653, 10, -4 }, { 12281, 10, -4 }, { -18303, 10, -4 }, { -16163, 10, -4 }, { -11108, 10, -4 }, { -14376, 10, -4 }, { 6595, 10, -4 }, { 9688, 10, -4 }, { -37336, 10, -4 }, { -39655, 10, -4 }, { 69, 10, -2 }, { 11529, 10, -4 }, { -6433, 10, -4 }, { -22854, 10, -4 }, { -19546, 10, -4 }, { 27092, 10, -4 }, { 31173, 10, -4 }, { -19043, 10, -4 }, { 31445, 10, -4 }, { 3227, 10, -3 }, { 40605, 10, -4 }, { 24214, 10, -4 }, { 27408, 10, -4 }, { 5423, 10, -3 }, { 54439, 10, -4 }, { 49928, 10, -4 }, { -2029, 10, -3 }, { -30928, 10, -4 }, { -58672, 10, -4 }, { -56652, 10, -4 }, { -62569, 10, -4 }, { -37423, 10, -4 }, { -48216, 10, -4 }, { -43677, 10, -4 } }, y { { -13509, 10, -4 }, { -587, 10, -3 }, { 25536, 10, -4 }, { -10449, 10, -4 }, { -2817, 10, -4 }, { 9768, 10, -4 }, { -75, 10, -4 }, { 4478, 10, -4 }, { 3817, 10, -4 }, { -6844, 10, -4 }, { 13659, 10, -4 }, { 16025, 10, -4 }, { -277, 10, -3 }, { 7371, 10, -4 }, { -12411, 10, -4 }, { 22111, 10, -4 }, { -4382, 10, -4 }, { -9442, 10, -4 }, { -16156, 10, -4 }, { 9092, 10, -4 }, { 1368, 10, -3 }, { 20201, 10, -4 }, { 8199, 10, -4 }, { -29496, 10, -4 }, { -10098, 10, -4 }, { 839, 10, -3 }, { -4732, 10, -4 }, { -33276, 10, -4 }, { 7835, 10, -4 }, { -4083, 10, -4 }, { -17548, 10, -4 }, { -1369, 10, -4 }, { 5968, 10, -4 }, { 22729, 10, -4 }, { 2541, 10, -3 }, { 17593, 10, -4 }, { 4157, 10, -4 }, { -11431, 10, -4 }, { -15536, 10, -4 }, { -20889, 10, -4 }, { 24266, 10, -4 }, { 20982, 10, -4 }, { 31287, 10, -4 }, { -192, 10, -3 }, { -18534, 10, -4 }, { -17449, 10, -4 }, { 129, 10, -3 }, { 18697, 10, -4 }, { 21349, 10, -4 }, { 20208, 10, -4 }, { 29192, 10, -4 }, { 8483, 10, -4 }, { 16525, 10, -4 }, { -1849, 10, -3 }, { -37294, 10, -4 }, { -29359, 10, -4 }, { 4322, 10, -4 }, { 743, 10, -4 }, { 16579, 10, -4 }, { -3366, 10, -3 }, { -26163, 10, -4 }, { -43165, 10, -4 } }, z { { 2646, 10, -4 }, { 9849, 10, -4 }, { 4814, 10, -4 }, { 9679, 10, -4 }, { -7067, 10, -4 }, { -1316, 10, -4 }, { -10327, 10, -4 }, { 2602, 10, -4 }, { -524, 10, -4 }, { -18864, 10, -4 }, { 11913, 10, -4 }, { 9951, 10, -4 }, { -14316, 10, -4 }, { 31, 10, -4 }, { -16319, 10, -4 }, { -10806, 10, -4 }, { -76, 10, -2 }, { -19628, 10, -4 }, { 956, 10, -3 }, { 13819, 10, -4 }, { 2725, 10, -4 }, { -8317, 10, -4 }, { 13093, 10, -4 }, { 5196, 10, -4 }, { -4329, 10, -4 }, { 3288, 10, -4 }, { 6614, 10, -4 }, { 13634, 10, -4 }, { -17868, 10, -4 }, { 9525, 10, -4 }, { -21085, 10, -4 }, { -27987, 10, -4 }, { 19602, 10, -4 }, { 16082, 10, -4 }, { 4478, 10, -4 }, { 19849, 10, -4 }, { -21618, 10, -4 }, { -13874, 10, -4 }, { -25495, 10, -4 }, { -9369, 10, -4 }, { -14569, 10, -4 }, { -19608, 10, -4 }, { -5696, 10, -4 }, { -27597, 10, -4 }, { -23703, 10, -4 }, { 20026, 10, -4 }, { 20715, 10, -4 }, { 18372, 10, -4 }, { -11274, 10, -4 }, { -17535, 10, -4 }, { -2683, 10, -4 }, { 23249, 10, -4 }, { 7446, 10, -4 }, { -9896, 10, -4 }, { 5984, 10, -4 }, { -5318, 10, -4 }, { -6416, 10, -4 }, { 11037, 10, -4 }, { 5759, 10, -4 }, { 24267, 10, -4 }, { 12317, 10, -4 }, { 10711, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000118E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1059982, 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 { 45793, 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 { "10 15 18059847377568927768", "10319926 262 18410576180465685322", "10906281 52 17988095421197639080", "11405975 8 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-2 }, { 35, 10, -2 }, { 36, 10, -2 }, { 108, 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 { 1202916, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2973, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.56", "14 0.14", "17 -0.28", "18 0.14", "19 0.56", "2 -0.56", "21 0.45", "23 0.06", "25 -0.14", "26 0.06", "27 0.49", "3 -0.57", "4 -0.57", "5 0.28", "54 0.15", "9 0.34" } }, { 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 { 42, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 14 17 20 23 25 27 rings", "6 5 6 7 8 11 12 rings", "6 7 8 14 15 17 18 rings", "8 1 2 5 6 9 10 13 19 rings" } } }, count { heavy-atom 28, atom-chiral 7, atom-chiral-def 6, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }