PC-Compounds ::= { { id { id cid 6436872 }, 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 }, element { 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 62, 3, 4, 6, 12, 7, 8, 30, 10, 13, 31, 7, 9, 11, 32, 11, 33, 34, 16, 10, 35, 36, 14, 15, 17, 37, 38, 39, 40, 41, 42, 43, 22, 23, 44, 18, 19, 20, 45, 46, 18, 47, 48, 49, 50, 51, 21, 52, 53, 21, 54, 55, 56, 57, 58, 59, 24, 60, 25, 61, 26, 27, 63, 28, 29, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { 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, double, 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 } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 6, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 8, bottom 7, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 13, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 7, top 11, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 14, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 23, bottom 22, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 20, bottom 19, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 24, top 26, bottom 27, below 63, parity clockwise, type tetrahedral }, planar { left 23, ltop 13, lbottom 60, right 24, rtop 61, rbottom 25, parity opposite, 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 }, conformers { { x { { 65204, 10, -4 }, { -3175, 10, -4 }, { 4092, 10, -4 }, { -17559, 10, -4 }, { 25747, 10, -4 }, { 2975, 10, -4 }, { 18709, 10, -4 }, { -5072, 10, -4 }, { 40972, 10, -4 }, { -19265, 10, -4 }, { 17482, 10, -4 }, { -2671, 10, -4 }, { -28742, 10, -4 }, { 47346, 10, -4 }, { 48164, 10, -4 }, { 25654, 10, -4 }, { 42514, 10, -4 }, { 39828, 10, -4 }, { 62402, 10, -4 }, { 6343, 10, -3 }, { 68446, 10, -4 }, { -26605, 10, -4 }, { -42126, 10, -4 }, { -52039, 10, -4 }, { -65405, 10, -4 }, { -77093, 10, -4 }, { -66814, 10, -4 }, { -75678, 10, -4 }, { -90724, 10, -4 }, { 3769, 10, -4 }, { -17774, 10, -4 }, { 25617, 10, -4 }, { -2887, 10, -4 }, { 3003, 10, -4 }, { -3961, 10, -4 }, { -299, 10, -3 }, { -24497, 10, -4 }, { -25027, 10, -4 }, { 22322, 10, -4 }, { 1701, 10, -3 }, { -7527, 10, -4 }, { -764, 10, -3 }, { 7569, 10, -4 }, { -28878, 10, -4 }, { 45117, 10, -4 }, { 45036, 10, -4 }, { 20988, 10, -4 }, { 52908, 10, -4 }, { 39352, 10, -4 }, { 36539, 10, -4 }, { 44352, 10, -4 }, { 66614, 10, -4 }, { 65351, 10, -4 }, { 67446, 10, -4 }, { 67049, 10, -4 }, { 79367, 10, -4 }, { -24855, 10, -4 }, { -35535, 10, -4 }, { -1843, 10, -3 }, { -4363, 10, -3 }, { -50558, 10, -4 }, { 69192, 10, -4 }, { -65513, 10, -4 }, { -77105, 10, -4 }, { -75392, 10, -4 }, { -57953, 10, -4 }, { -68094, 10, -4 }, { -84206, 10, -4 }, { -75194, 10, -4 }, { -66667, 10, -4 }, { -91055, 10, -4 }, { -98784, 10, -4 }, { -9296, 10, -3 } }, y { { -3987, 10, -4 }, { -3098, 10, -4 }, { 8935, 10, -4 }, { -39, 10, -3 }, { -425, 10, -3 }, { -16319, 10, -4 }, { 9314, 10, -4 }, { 2081, 10, -3 }, { -3354, 10, -4 }, { 14886, 10, -4 }, { -14868, 10, -4 }, { -2941, 10, -4 }, { -8272, 10, -4 }, { 9338, 10, -4 }, { -16056, 10, -4 }, { 20465, 10, -4 }, { -2645, 10, -4 }, { 1999, 10, -3 }, { 9892, 10, -4 }, { -15224, 10, -4 }, { -2967, 10, -4 }, { -23323, 10, -4 }, { -4253, 10, -4 }, { 1117, 10, -4 }, { 527, 10, -3 }, { -2579, 10, -4 }, { 20441, 10, -4 }, { -17734, 10, -4 }, { 1803, 10, -4 }, { 7674, 10, -4 }, { -2549, 10, -4 }, { -7368, 10, -4 }, { -20465, 10, -4 }, { -2392, 10, -3 }, { 28801, 10, -4 }, { 25146, 10, -4 }, { 17617, 10, -4 }, { 18985, 10, -4 }, { -24682, 10, -4 }, { -12226, 10, -4 }, { 5902, 10, -4 }, { -11704, 10, -4 }, { -3048, 10, -4 }, { -6204, 10, -4 }, { -2488, 10, -3 }, { -17978, 10, -4 }, { 30254, 10, -4 }, { -933, 10, -4 }, { -11971, 10, -4 }, { 549, 10, -3 }, { 29042, 10, -4 }, { 11806, 10, -4 }, { 18295, 10, -4 }, { -24325, 10, -4 }, { -14981, 10, -4 }, { -2411, 10, -4 }, { -26016, 10, -4 }, { -28823, 10, -4 }, { -2712, 10, -3 }, { -5852, 10, -4 }, { 2725, 10, -4 }, { -12201, 10, -4 }, { 3165, 10, -4 }, { -549, 10, -4 }, { 24296, 10, -4 }, { 25678, 10, -4 }, { 23179, 10, -4 }, { -23013, 10, -4 }, { -20381, 10, -4 }, { -21568, 10, -4 }, { 836, 10, -4 }, { -4328, 10, -4 }, { 12188, 10, -4 } }, z { { 20671, 10, -4 }, { 988, 10, -4 }, { -5466, 10, -4 }, { -4139, 10, -4 }, { -1706, 10, -4 }, { -42, 10, -2 }, { -1973, 10, -4 }, { -2407, 10, -4 }, { -5942, 10, -4 }, { -2659, 10, -4 }, { -9344, 10, -4 }, { 1649, 10, -3 }, { 2529, 10, -4 }, { -18, 10, -4 }, { -546, 10, -4 }, { 749, 10, -4 }, { -21303, 10, -4 }, { 3352, 10, -4 }, { 1272, 10, -4 }, { -745, 10, -4 }, { 6823, 10, -4 }, { 748, 10, -4 }, { -3178, 10, -4 }, { 4103, 10, -4 }, { -1644, 10, -4 }, { 4965, 10, -4 }, { 72, 10, -4 }, { 3101, 10, -4 }, { -592, 10, -4 }, { -16419, 10, -4 }, { -14943, 10, -4 }, { 8843, 10, -4 }, { -12474, 10, -4 }, { 3702, 10, -4 }, { -9814, 10, -4 }, { 7442, 10, -4 }, { 6578, 10, -4 }, { -1103, 10, -3 }, { -8829, 10, -4 }, { -19987, 10, -4 }, { 20737, 10, -4 }, { 20778, 10, -4 }, { 2031, 10, -3 }, { 13304, 10, -4 }, { -6303, 10, -4 }, { 9805, 10, -4 }, { 727, 10, -4 }, { -24316, 10, -4 }, { -26097, 10, -4 }, { -25575, 10, -4 }, { 7279, 10, -4 }, { -8676, 10, -4 }, { 7685, 10, -4 }, { 3871, 10, -4 }, { -11086, 10, -4 }, { 6109, 10, -4 }, { -9722, 10, -4 }, { 3979, 10, -4 }, { 6895, 10, -4 }, { -13833, 10, -4 }, { 14759, 10, -4 }, { 24013, 10, -4 }, { -12427, 10, -4 }, { 15761, 10, -4 }, { -5523, 10, -4 }, { -3706, 10, -4 }, { 10605, 10, -4 }, { 7508, 10, -4 }, { -7517, 10, -4 }, { 7989, 10, -4 }, { -11496, 10, -4 }, { 3589, 10, -4 }, { 2023, 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 "0062380800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 866028, 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 { 45775, 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 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"21130935 74 18272373018841056755", "21267235 1 18411984629380849182", "21315759 40 17313106354414188527", "21315763 28 18411419514663703149", "21781051 124 16950861279065043963", "21792934 111 18411131420699596225", "22224240 67 17203324516100556703", "23559900 14 18336825394418639696", "249057 3 18413108380991770983", "3004659 81 18113622275075078142", "3009799 131 16558751213337373595", "335352 9 18410577300866269111", "34797466 226 16415487055503496396", "350125 39 18411699876737943284", "3633792 109 18059862714854904449", "4073 2 18115874168634641835", "4093350 32 17060342889979080822", "4339292 15 16701727372846736447", "4340502 62 15195289715805975660", "5104073 3 18267870651784281234", "5758199 1 11815898955617501557", "59755656 215 18410015407490626687", "59755656 520 17095521829615096803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59094, 10, -2 }, { 2243, 10, -2 }, { 21, 10, -1 }, { 109, 10, -2 }, { 3064, 10, -2 }, { 21, 10, -2 }, { -5, 10, -2 }, { -157, 10, -2 }, { -334, 10, -2 }, { 8, 10, -2 }, { 6, 10, -2 }, { -146, 10, -2 }, { -16, 10, -2 }, { 43, 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 { 1235721, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3341, 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 "2012.02.08" }, value ivec { 1, 12, 18, 10, 14, 16, 11, 9, 5, 8, 13, 17, 4, 6, 3, 7, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "13 0.14", "14 -0.28", "16 -0.15", "18 -0.15", "19 0.14", "21 0.28", "23 -0.29", "24 -0.29", "25 0.14", "3 0.14", "47 0.15", "5 0.14", "51 0.15", "60 0.15", "61 0.15", "62 0.4", "7 -0.28", "9 0.14" } }, { 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 { 58, 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 1 donor", "1 22 hydrophobe", "1 27 hydrophobe", "3 26 28 29 hydrophobe", "5 2 3 4 8 10 rings", "6 2 3 5 6 7 11 rings", "6 5 7 9 14 16 18 rings", "6 9 14 15 19 20 21 rings" } } }, count { heavy-atom 29, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }