PC-Compounds ::= { { id { id cid 57363 }, 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 }, element { o, o, n, n, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 23, 16, 23, 52, 21, 24, 54, 6, 7, 13, 28, 10, 11, 18, 8, 14, 29, 9, 12, 30, 16, 19, 20, 15, 21, 31, 12, 32, 33, 34, 35, 15, 36, 37, 17, 38, 39, 40, 41, 17, 42, 43, 44, 45, 46, 47, 48, 49, 50, 22, 51, 23, 53, 25, 26, 27, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { 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, 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 } }, stereo { tetrahedral { center 5, above 6, top 13, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 10, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 14, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 16, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 21, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 9, bottom 17, below 42, parity clockwise, 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, 63 }, conformers { { x { { -44299, 10, -4 }, { 71021, 10, -4 }, { 53663, 10, -4 }, { -43175, 10, -4 }, { -2754, 10, -4 }, { -13188, 10, -4 }, { 11287, 10, -4 }, { 15886, 10, -4 }, { 30488, 10, -4 }, { -25776, 10, -4 }, { -8892, 10, -4 }, { 5357, 10, -4 }, { -9453, 10, -4 }, { 21199, 10, -4 }, { -24307, 10, -4 }, { 39627, 10, -4 }, { 35537, 10, -4 }, { -14916, 10, -4 }, { 31217, 10, -4 }, { 36075, 10, -4 }, { -38723, 10, -4 }, { 49092, 10, -4 }, { 59003, 10, -4 }, { -55312, 10, -4 }, { -57184, 10, -4 }, { -54231, 10, -4 }, { -67241, 10, -4 }, { -1977, 10, -4 }, { 10863, 10, -4 }, { 16176, 10, -4 }, { -25449, 10, -4 }, { -917, 10, -3 }, { -15875, 10, -4 }, { 5277, 10, -4 }, { 8009, 10, -4 }, { -5451, 10, -4 }, { -8163, 10, -4 }, { 18285, 10, -4 }, { 2086, 10, -3 }, { -30543, 10, -4 }, { -27206, 10, -4 }, { 38797, 10, -4 }, { 42234, 10, -4 }, { 36544, 10, -4 }, { -22103, 10, -4 }, { -5609, 10, -4 }, { -18561, 10, -4 }, { 25707, 10, -4 }, { 4154, 10, -3 }, { 27139, 10, -4 }, { 29386, 10, -4 }, { 60048, 10, -4 }, { 52826, 10, -4 }, { -37598, 10, -4 }, { -48725, 10, -4 }, { -66309, 10, -4 }, { -57859, 10, -4 }, { -5391, 10, -3 }, { -45195, 10, -4 }, { -62845, 10, -4 }, { -67644, 10, -4 }, { -7668, 10, -3 }, { -66975, 10, -4 } }, y { { 11024, 10, -4 }, { -12194, 10, -4 }, { 2925, 10, -4 }, { -6786, 10, -4 }, { 14272, 10, -4 }, { 4372, 10, -4 }, { 12039, 10, -4 }, { -2497, 10, -4 }, { -5338, 10, -4 }, { 9648, 10, -4 }, { -9799, 10, -4 }, { -13035, 10, -4 }, { 27851, 10, -4 }, { 22629, 10, -4 }, { 25004, 10, -4 }, { 5671, 10, -4 }, { 19794, 10, -4 }, { 512, 10, -3 }, { -5676, 10, -4 }, { -18618, 10, -4 }, { 4946, 10, -4 }, { -20551, 10, -4 }, { -9685, 10, -4 }, { -13516, 10, -4 }, { -2612, 10, -3 }, { -1737, 10, -3 }, { -4109, 10, -4 }, { 12687, 10, -4 }, { 13085, 10, -4 }, { -3046, 10, -4 }, { 6722, 10, -4 }, { -10856, 10, -4 }, { -17247, 10, -4 }, { -1403, 10, -3 }, { -22896, 10, -4 }, { 35367, 10, -4 }, { 3166, 10, -3 }, { 3256, 10, -3 }, { 23042, 10, -4 }, { 29837, 10, -4 }, { 29321, 10, -4 }, { 5165, 10, -4 }, { 27133, 10, -4 }, { 21201, 10, -4 }, { -2399, 10, -4 }, { 3212, 10, -4 }, { 14883, 10, -4 }, { -14218, 10, -4 }, { -664, 10, -3 }, { 3349, 10, -4 }, { -27088, 10, -4 }, { 107, 10, -2 }, { -30234, 10, -4 }, { -11014, 10, -4 }, { -3299, 10, -3 }, { -31511, 10, -4 }, { -23624, 10, -4 }, { -8713, 10, -4 }, { -2329, 10, -3 }, { -23413, 10, -4 }, { -447, 10, -4 }, { -9301, 10, -4 }, { 4643, 10, -4 } }, z { { 9024, 10, -4 }, { -2262, 10, -4 }, { -743, 10, -4 }, { -5924, 10, -4 }, { -4335, 10, -4 }, { 1289, 10, -4 }, { 1391, 10, -4 }, { -2277, 10, -4 }, { 2751, 10, -4 }, { -5947, 10, -4 }, { -2748, 10, -4 }, { 212, 10, -3 }, { -2546, 10, -4 }, { -369, 10, -3 }, { -542, 10, -3 }, { -335, 10, -3 }, { 741, 10, -4 }, { 1669, 10, -3 }, { 18207, 10, -4 }, { -2186, 10, -4 }, { -77, 10, -4 }, { -4805, 10, -4 }, { -2527, 10, -4 }, { -1897, 10, -4 }, { -10421, 10, -4 }, { 12893, 10, -4 }, { -3951, 10, -4 }, { -15225, 10, -4 }, { 1228, 10, -3 }, { -13279, 10, -4 }, { -16543, 10, -4 }, { -13671, 10, -4 }, { 1254, 10, -4 }, { 13018, 10, -4 }, { -1835, 10, -4 }, { -9426, 10, -4 }, { 7645, 10, -4 }, { -78, 10, -4 }, { -14654, 10, -4 }, { 2172, 10, -4 }, { -15073, 10, -4 }, { -14323, 10, -4 }, { -3912, 10, -4 }, { 11563, 10, -4 }, { 20154, 10, -4 }, { 22094, 10, -4 }, { 20037, 10, -4 }, { 22301, 10, -4 }, { 21776, 10, -4 }, { 2283, 10, -3 }, { -3294, 10, -4 }, { 641, 10, -4 }, { -7934, 10, -4 }, { -13294, 10, -4 }, { -9224, 10, -4 }, { -7645, 10, -4 }, { -21075, 10, -4 }, { 19575, 10, -4 }, { 14774, 10, -4 }, { 15971, 10, -4 }, { -14278, 10, -4 }, { -1909, 10, -4 }, { 261, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000E01300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 917819, 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 { 45766, 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 { "10076449 9 18131639976567482334", "10366900 7 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software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2982, 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 "2010.05.05" }, value ivec { 1, 3, 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 -0.57", "10 0.06", "16 0.3", "2 -0.57", "20 -0.29", "21 0.57", "22 -0.14", "23 0.62", "24 0.3", "3 -0.73", "4 -0.73", "51 0.15", "52 0.37", "53 0.15", "54 0.37", "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 { 46, 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 3 donor", "1 4 donor", "4 24 25 26 27 hydrophobe", "5 5 6 10 13 15 rings", "6 3 9 16 20 22 23 rings", "6 5 6 7 8 11 12 rings", "6 7 8 9 14 16 17 rings" } } }, count { heavy-atom 27, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }