PC-Compounds ::= { { id { id cid 5281304 }, 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, 74, 75 }, element { o, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 29, 31, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 16, 20, 17, 28, 18, 56, 21, 57, 23, 32, 27, 33, 27, 28, 30, 61, 29, 32, 13, 14, 17, 20, 15, 18, 40, 16, 23, 41, 19, 24, 25, 21, 27, 22, 42, 21, 43, 22, 26, 44, 45, 46, 47, 48, 49, 28, 50, 29, 51, 52, 53, 54, 55, 30, 31, 30, 58, 59, 60, 34, 62, 63, 64, 35, 65, 36, 37, 38, 39, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, double, 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 } }, stereo { tetrahedral { center 12, above 13, top 17, bottom 14, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 15, bottom 18, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 23, bottom 16, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 24, bottom 19, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 21, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 12, bottom 22, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 21, bottom 13, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 15, top 22, bottom 26, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 4, top 18, bottom 16, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 5, top 28, bottom 14, below 50, parity counterclockwise, type tetrahedral }, planar { left 34, ltop 32, lbottom 65, right 35, rtop 36, rbottom 37, parity same, type planar } }, 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, 74, 75 }, conformers { { x { { -4236, 10, -4 }, { -506, 10, -3 }, { -24834, 10, -4 }, { 6401, 10, -4 }, { 24543, 10, -4 }, { 25269, 10, -4 }, { 20958, 10, -4 }, { 15078, 10, -4 }, { -68034, 10, -4 }, { -59977, 10, -4 }, { 2763, 10, -3 }, { -10834, 10, -4 }, { -18544, 10, -4 }, { 4215, 10, -4 }, { -3354, 10, -3 }, { 4408, 10, -4 }, { -12783, 10, -4 }, { -16183, 10, -4 }, { -33374, 10, -4 }, { -13078, 10, -4 }, { -1559, 10, -4 }, { -27308, 10, -4 }, { 10463, 10, -4 }, { -38932, 10, -4 }, { -43247, 10, -4 }, { -46865, 10, -4 }, { 17684, 10, -4 }, { 7328, 10, -4 }, { -52211, 10, -4 }, { -55659, 10, -4 }, { -49267, 10, -4 }, { 31587, 10, -4 }, { 3829, 10, -3 }, { 44858, 10, -4 }, { 56185, 10, -4 }, { 69114, 10, -4 }, { 57124, 10, -4 }, { 74661, 10, -4 }, { 79727, 10, -4 }, { -13623, 10, -4 }, { 922, 10, -3 }, { -9189, 10, -4 }, { -18532, 10, -4 }, { -26565, 10, -4 }, { -10142, 10, -4 }, { -23181, 10, -4 }, { -1356, 10, -4 }, { -33327, 10, -4 }, { -27261, 10, -4 }, { 6821, 10, -4 }, { -31921, 10, -4 }, { -40337, 10, -4 }, { -40119, 10, -4 }, { -44555, 10, -4 }, { -5332, 10, -3 }, { -23469, 10, -4 }, { 1479, 10, -3 }, { -51048, 10, -4 }, { -40561, 10, -4 }, { -57742, 10, -4 }, { -7027, 10, -3 }, { 43259, 10, -4 }, { 37487, 10, -4 }, { 44197, 10, -4 }, { 45133, 10, -4 }, { 66985, 10, -4 }, { 57652, 10, -4 }, { 66028, 10, -4 }, { 48718, 10, -4 }, { 67122, 10, -4 }, { 83328, 10, -4 }, { 77877, 10, -4 }, { 75649, 10, -4 }, { 83785, 10, -4 }, { 88138, 10, -4 } }, y { { 2986, 10, -3 }, { -17129, 10, -4 }, { 30385, 10, -4 }, { 17736, 10, -4 }, { -1086, 10, -4 }, { 27353, 10, -4 }, { 36248, 10, -4 }, { -25508, 10, -4 }, { -23354, 10, -4 }, { -6563, 10, -4 }, { -17193, 10, -4 }, { 6966, 10, -4 }, { 676, 10, -3 }, { 8681, 10, -4 }, { 157, 10, -3 }, { 22906, 10, -4 }, { -5943, 10, -4 }, { 19723, 10, -4 }, { -12334, 10, -4 }, { 20004, 10, -4 }, { 24663, 10, -4 }, { -10762, 10, -4 }, { -2801, 10, -4 }, { -797, 10, -4 }, { 1134, 10, -3 }, { -19633, 10, -4 }, { 29681, 10, -4 }, { -15984, 10, -4 }, { -8017, 10, -4 }, { -1739, 10, -3 }, { -3007, 10, -3 }, { -10681, 10, -4 }, { 33291, 10, -4 }, { -11935, 10, -4 }, { -15904, 10, -4 }, { -16593, 10, -4 }, { -19721, 10, -4 }, { -30841, 10, -4 }, { -6924, 10, -4 }, { -1068, 10, -4 }, { 8845, 10, -4 }, { -472, 10, -3 }, { 17394, 10, -4 }, { -18949, 10, -4 }, { 19033, 10, -4 }, { 2401, 10, -3 }, { 35292, 10, -4 }, { -4022, 10, -4 }, { -20448, 10, -4 }, { -3534, 10, -4 }, { -6799, 10, -4 }, { 8782, 10, -4 }, { 13795, 10, -4 }, { 20668, 10, -4 }, { 7173, 10, -4 }, { 37656, 10, -4 }, { 22533, 10, -4 }, { -25295, 10, -4 }, { -3667, 10, -3 }, { -36649, 10, -4 }, { -27906, 10, -4 }, { 30721, 10, -4 }, { 44179, 10, -4 }, { 29299, 10, -4 }, { -9066, 10, -4 }, { -13482, 10, -4 }, { -30605, 10, -4 }, { -15418, 10, -4 }, { -16132, 10, -4 }, { -37758, 10, -4 }, { -31205, 10, -4 }, { -34524, 10, -4 }, { 3177, 10, -4 }, { -10122, 10, -4 }, { -6317, 10, -4 } }, z { { 12938, 10, -4 }, { 13514, 10, -4 }, { -7433, 10, -4 }, { -20015, 10, -4 }, { 1025, 10, -4 }, { -6002, 10, -4 }, { 14877, 10, -4 }, { 7811, 10, -4 }, { -6388, 10, -4 }, { -2575, 10, -3 }, { -15221, 10, -4 }, { 11054, 10, -4 }, { -2744, 10, -4 }, { 8943, 10, -4 }, { -1812, 10, -4 }, { 3586, 10, -4 }, { 18981, 10, -4 }, { -11138, 10, -4 }, { 5421, 10, -4 }, { 1891, 10, -3 }, { -10465, 10, -4 }, { 1958, 10, -3 }, { 134, 10, -3 }, { -16097, 10, -4 }, { 5352, 10, -4 }, { 4799, 10, -4 }, { 5086, 10, -4 }, { 8084, 10, -4 }, { -16301, 10, -4 }, { -5221, 10, -4 }, { 15446, 10, -4 }, { -5696, 10, -4 }, { -5905, 10, -4 }, { 792, 10, -4 }, { -5338, 10, -4 }, { 2787, 10, -4 }, { -19887, 10, -4 }, { 3618, 10, -4 }, { -2531, 10, -4 }, { -8676, 10, -4 }, { 18793, 10, -4 }, { 29275, 10, -4 }, { -21597, 10, -4 }, { -165, 10, -4 }, { 29427, 10, -4 }, { 18674, 10, -4 }, { -13217, 10, -4 }, { 25758, 10, -4 }, { 24711, 10, -4 }, { -8932, 10, -4 }, { -22026, 10, -4 }, { -21243, 10, -4 }, { 15489, 10, -4 }, { -174, 10, -4 }, { 6383, 10, -4 }, { -13742, 10, -4 }, { -20992, 10, -4 }, { 25133, 10, -4 }, { 16269, 10, -4 }, { 13395, 10, -4 }, { 1871, 10, -4 }, { -15297, 10, -4 }, { -5211, 10, -4 }, { 2396, 10, -4 }, { 11281, 10, -4 }, { 13109, 10, -4 }, { -20912, 10, -4 }, { -24554, 10, -4 }, { -25859, 10, -4 }, { 7536, 10, -4 }, { 10307, 10, -4 }, { -6184, 10, -4 }, { -3691, 10, -4 }, { -12182, 10, -4 }, { 4467, 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 "0050961800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1538666, 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 { 8138, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 10519979374969594010", "11007060 377 9799108713607551482", "11115154 58 18058432259123746053", "11135926 11 18041842796569571211", "11963148 33 17979353393429936086", "1200032 147 14780097542874428343", "12166972 35 17968105205310385854", "12857493 111 18408317800604522620", "13782708 43 18041285468633200066", "13811026 1 18408316714430418544", "14068700 675 18342457023892628488", "14790565 3 17185033860942333656", "15082195 135 17459763694920391612", "15183329 4 15864073152981419658", "15324884 4 17824544303853858585", "15461852 350 18338520734571113438", "15975801 100 14057539233916307863", "17686467 74 18412541004124572826", "19958102 18 17749956536266968986", "20609170 92 18041561455575474316", "20691752 17 17313097571264564833", "20721686 56 18335987545537183768", "20775438 99 17980742050656161751", "21033650 10 16588013598920107741", "21057603 130 17560795571928560151", "21344244 246 18195525015643333614", "22182313 1 17969788681881570073", "22393880 68 17968366940438328563", "23559900 14 18114743836179046612", "249057 3 18342458089556512889", "2838139 119 14562532864190769774", "4280585 95 18335136475390538566", "484989 97 18115313400683011706", "4938544 92 15984830277133800627", "5171179 24 18341603832950589496", "56638632 10 7997675498616109623", "57527585 103 17172409487564739098", "6669772 16 17983011447388253352", "70251023 43 18342458140605256787" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73804, 10, -2 }, { 1573, 10, -2 }, { 419, 10, -2 }, { 185, 10, -2 }, { 1798, 10, -2 }, { 255, 10, -2 }, { -31, 10, -2 }, { -1698, 10, -2 }, { -522, 10, -2 }, { 193, 10, -2 }, { 59, 10, -2 }, { -166, 10, -2 }, { -8, 10, -2 }, { 61, 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 { 1600565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 5, 9, 6, 3, 4, 8, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.56", "10 -0.57", "11 -0.57", "16 0.34", "17 0.28", "18 0.28", "19 0.14", "2 -0.43", "20 0.28", "21 0.28", "23 0.34", "24 0.06", "26 -0.28", "27 0.66", "28 0.66", "29 0.49", "3 -0.68", "30 0.09", "31 0.14", "32 0.71", "33 0.28", "34 -0.14", "35 -0.28", "36 0.14", "37 0.14", "4 -0.68", "5 -0.43", "56 0.4", "57 0.4", "6 -0.43", "61 0.45", "65 0.15", "7 -0.57", "8 -0.57", "9 -0.53" } }, { 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 { 76, 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 { "16", "1 1 acceptor", "1 10 acceptor", "1 11 acceptor", "1 3 acceptor", "1 3 donor", "1 37 hydrophobe", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 36 38 39 hydrophobe", "6 12 13 15 17 19 22 rings", "6 15 19 24 26 29 30 rings", "6 2 12 14 17 23 28 rings", "8 1 12 13 14 16 18 20 21 rings" } } }, count { heavy-atom 39, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 17 } } }