PC-Compounds ::= { { id { id cid 11199982 }, 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 }, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28 }, aid2 { 25, 72, 3, 4, 7, 9, 5, 8, 29, 6, 10, 30, 6, 31, 32, 33, 34, 11, 35, 36, 12, 14, 37, 38, 39, 40, 13, 16, 13, 41, 42, 15, 43, 44, 45, 46, 47, 48, 17, 49, 50, 18, 51, 19, 52, 53, 20, 54, 22, 23, 55, 21, 24, 25, 56, 57, 58, 59, 60, 61, 62, 63, 26, 28, 27, 64, 27, 65, 66, 67, 68, 69, 70, 71 }, order { 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, double, 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 } }, stereo { tetrahedral { center 2, above 3, top 7, bottom 4, below 9, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 8, bottom 5, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 10, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 3, top 12, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 1, top 27, bottom 21, below 64, parity counterclockwise, type tetrahedral }, planar { left 16, ltop 10, lbottom 51, right 18, rtop 20, rbottom 54, 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 }, conformers { { x { { -80154, 10, -4 }, { 5932, 10, -4 }, { 18754, 10, -4 }, { -3618, 10, -4 }, { 19142, 10, -4 }, { 4726, 10, -4 }, { -242, 10, -4 }, { 31685, 10, -4 }, { 8278, 10, -4 }, { -17552, 10, -4 }, { -14354, 10, -4 }, { 43817, 10, -4 }, { -22326, 10, -4 }, { 32379, 10, -4 }, { 57342, 10, -4 }, { -25679, 10, -4 }, { 69351, 10, -4 }, { -38624, 10, -4 }, { 83268, 10, -4 }, { -4578, 10, -3 }, { -5984, 10, -3 }, { 85046, 10, -4 }, { 94589, 10, -4 }, { -40693, 10, -4 }, { -68709, 10, -4 }, { -48641, 10, -4 }, { -61065, 10, -4 }, { -27031, 10, -4 }, { 17279, 10, -4 }, { -4213, 10, -4 }, { 25397, 10, -4 }, { 22752, 10, -4 }, { 1507, 10, -4 }, { 4061, 10, -4 }, { 5619, 10, -4 }, { -654, 10, -4 }, { 32223, 10, -4 }, { -1078, 10, -4 }, { 13713, 10, -4 }, { 14052, 10, -4 }, { -13419, 10, -4 }, { -19992, 10, -4 }, { 43395, 10, -4 }, { 43748, 10, -4 }, { -31892, 10, -4 }, { 24253, 10, -4 }, { 41414, 10, -4 }, { 32365, 10, -4 }, { 58074, 10, -4 }, { 58007, 10, -4 }, { -20941, 10, -4 }, { 68472, 10, -4 }, { 6868, 10, -3 }, { -44186, 10, -4 }, { 83928, 10, -4 }, { -59269, 10, -4 }, { -64879, 10, -4 }, { 83325, 10, -4 }, { 95213, 10, -4 }, { 78233, 10, -4 }, { 9455, 10, -3 }, { 104338, 10, -4 }, { 9356, 10, -3 }, { -72195, 10, -4 }, { -51631, 10, -4 }, { -42246, 10, -4 }, { -58205, 10, -4 }, { -67509, 10, -4 }, { -29036, 10, -4 }, { -22889, 10, -4 }, { -20232, 10, -4 }, { -84819, 10, -4 } }, y { { 5509, 10, -4 }, { 1532, 10, -4 }, { -903, 10, -4 }, { -8429, 10, -4 }, { -16281, 10, -4 }, { -21252, 10, -4 }, { 15535, 10, -4 }, { 4791, 10, -4 }, { -1641, 10, -4 }, { -8188, 10, -4 }, { 16095, 10, -4 }, { -2743, 10, -4 }, { 3288, 10, -4 }, { 19863, 10, -4 }, { 2782, 10, -4 }, { -20047, 10, -4 }, { -4277, 10, -4 }, { -19829, 10, -4 }, { 341, 10, -4 }, { -7648, 10, -4 }, { -7333, 10, -4 }, { 15252, 10, -4 }, { -7625, 10, -4 }, { 2595, 10, -4 }, { 3657, 10, -4 }, { 1527, 10, -3 }, { 16772, 10, -4 }, { 2914, 10, -4 }, { 3259, 10, -4 }, { -5304, 10, -4 }, { -21274, 10, -4 }, { -19102, 10, -4 }, { -27869, 10, -4 }, { -26931, 10, -4 }, { 23157, 10, -4 }, { 18505, 10, -4 }, { 3342, 10, -4 }, { -2923, 10, -4 }, { 6506, 10, -4 }, { -10817, 10, -4 }, { 18547, 10, -4 }, { 24334, 10, -4 }, { -2325, 10, -4 }, { -13307, 10, -4 }, { 3743, 10, -4 }, { 25399, 10, -4 }, { 24294, 10, -4 }, { 21997, 10, -4 }, { 2049, 10, -4 }, { 13362, 10, -4 }, { -29581, 10, -4 }, { -15038, 10, -4 }, { -3151, 10, -4 }, { -29155, 10, -4 }, { -1084, 10, -4 }, { -6171, 10, -4 }, { -16945, 10, -4 }, { 17434, 10, -4 }, { 18498, 10, -4 }, { 21405, 10, -4 }, { -6421, 10, -4 }, { -4342, 10, -4 }, { -18297, 10, -4 }, { 799, 10, -4 }, { 15414, 10, -4 }, { 2403, 10, -3 }, { 20002, 10, -4 }, { 24731, 10, -4 }, { 6294, 10, -4 }, { -6887, 10, -4 }, { 10741, 10, -4 }, { -301, 10, -3 } }, z { { 5187, 10, -4 }, { 5899, 10, -4 }, { -2389, 10, -4 }, { -1223, 10, -4 }, { -4031, 10, -4 }, { -1783, 10, -4 }, { 4473, 10, -4 }, { 3263, 10, -4 }, { 20909, 10, -4 }, { 4466, 10, -4 }, { 10666, 10, -4 }, { -2617, 10, -4 }, { 9681, 10, -4 }, { 572, 10, -4 }, { 1993, 10, -4 }, { 3655, 10, -4 }, { -4441, 10, -4 }, { 319, 10, -4 }, { 284, 10, -4 }, { -2815, 10, -4 }, { 281, 10, -3 }, { -2727, 10, -4 }, { -6205, 10, -4 }, { -10042, 10, -4 }, { -3066, 10, -4 }, { -12565, 10, -4 }, { -3849, 10, -4 }, { -16425, 10, -4 }, { -12475, 10, -4 }, { -11728, 10, -4 }, { 3437, 10, -4 }, { -13982, 10, -4 }, { -9895, 10, -4 }, { 757, 10, -3 }, { 9633, 10, -4 }, { -6074, 10, -4 }, { 14101, 10, -4 }, { 26437, 10, -4 }, { 25827, 10, -4 }, { 22417, 10, -4 }, { 21324, 10, -4 }, { 6141, 10, -4 }, { -1358, 10, -3 }, { 209, 10, -4 }, { 1484, 10, -3 }, { 517, 10, -3 }, { 4858, 10, -4 }, { -1017, 10, -3 }, { 12908, 10, -4 }, { -636, 10, -4 }, { 5778, 10, -4 }, { -2447, 10, -4 }, { -15344, 10, -4 }, { 36, 10, -4 }, { 11143, 10, -4 }, { 13723, 10, -4 }, { 112, 10, -3 }, { -13322, 10, -4 }, { -249, 10, -4 }, { 3226, 10, -4 }, { -17091, 10, -4 }, { -2449, 10, -4 }, { -3978, 10, -4 }, { -13066, 10, -4 }, { -23124, 10, -4 }, { -10929, 10, -4 }, { 6254, 10, -4 }, { -7772, 10, -4 }, { -26758, 10, -4 }, { -18849, 10, -4 }, { -13255, 10, -4 }, { 5666, 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 "00AAE5EE00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1176485, 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 { 40661, 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 17967250888368963979", "10050765 1 18054232025345874214", "10076449 9 17060618897731435705", "10165383 225 18335699421977128133", "10369192 42 18333728005290410055", "106641 1 12107791804362953413", "10670039 82 18260259729560939965", "11135609 99 10231169569333694401", "11135926 11 18202285779551575647", "11315181 36 17989210368942742656", "11408170 108 16845021096687379134", "12166972 35 18187085100354795828", "12236239 1 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datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3282, 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 "2012.02.08" }, value ivec { 9, 13, 5, 8, 4, 10, 7, 12, 3, 17, 14, 1, 2, 16, 6, 11, 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 { "17", "1 -0.68", "10 -0.14", "11 0.14", "13 -0.29", "16 -0.15", "18 -0.15", "20 -0.14", "21 0.14", "24 -0.28", "25 0.28", "26 0.14", "28 0.14", "4 0.14", "45 0.15", "51 0.15", "54 0.15", "72 0.4" } }, { 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 { 88, 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 { "8", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "3 19 22 23 hydrophobe", "5 2 3 4 5 6 rings", "5 8 12 15 17 19 hydrophobe", "6 2 4 7 10 11 13 rings", "6 20 21 24 25 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }