PC-Compounds ::= { { id { id cid 5281650 }, 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 }, element { 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, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 12, 13, 13, 13, 15, 15, 15, 16, 17, 17, 18, 18, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 10, 12, 16, 28, 14, 39, 11, 19, 40, 21, 41, 8, 10, 11, 15, 16, 11, 12, 14, 17, 18, 14, 19, 20, 22, 31, 32, 21, 21, 33, 19, 34, 23, 35, 36, 24, 37, 25, 38, 26, 27, 29, 30, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 2186, 10, -4 }, { 53037, 10, -4 }, { -19726, 10, -4 }, { 5944, 10, -4 }, { -44875, 10, -4 }, { 48976, 10, -4 }, { 16568, 10, -4 }, { 29462, 10, -4 }, { -8257, 10, -4 }, { 14538, 10, -4 }, { 4881, 10, -4 }, { -8843, 10, -4 }, { -32262, 10, -4 }, { -19936, 10, -4 }, { 32279, 10, -4 }, { 40364, 10, -4 }, { 25492, 10, -4 }, { -2121, 10, -3 }, { -32902, 10, -4 }, { -44855, 10, -4 }, { 38387, 10, -4 }, { 32165, 10, -4 }, { -50974, 10, -4 }, { 28561, 10, -4 }, { -63065, 10, -4 }, { 28688, 10, -4 }, { 24031, 10, -4 }, { 6228, 10, -3 }, { -6856, 10, -3 }, { -72375, 10, -4 }, { 4241, 10, -3 }, { 26293, 10, -4 }, { 23916, 10, -4 }, { -21752, 10, -4 }, { -42724, 10, -4 }, { -5167, 10, -3 }, { 3561, 10, -3 }, { -44729, 10, -4 }, { -10664, 10, -4 }, { -52173, 10, -4 }, { 45712, 10, -4 }, { 31884, 10, -4 }, { 3558, 10, -3 }, { 18671, 10, -4 }, { 266, 10, -2 }, { 13184, 10, -4 }, { 28769, 10, -4 }, { 57299, 10, -4 }, { 68342, 10, -4 }, { 68981, 10, -4 }, { -70942, 10, -4 }, { -77659, 10, -4 }, { -61362, 10, -4 }, { -82574, 10, -4 }, { -72524, 10, -4 }, { -70174, 10, -4 } }, y { { -24669, 10, -4 }, { -3112, 10, -4 }, { 15727, 10, -4 }, { 14023, 10, -4 }, { -23286, 10, -4 }, { -2907, 10, -3 }, { -5607, 10, -4 }, { -258, 10, -4 }, { -4067, 10, -4 }, { -18733, 10, -4 }, { 2471, 10, -4 }, { -17283, 10, -4 }, { -3645, 10, -4 }, { 2804, 10, -4 }, { 13745, 10, -4 }, { -8147, 10, -4 }, { -26581, 10, -4 }, { -23684, 10, -4 }, { -16863, 10, -4 }, { 3583, 10, -4 }, { -21284, 10, -4 }, { 23639, 10, -4 }, { 10842, 10, -4 }, { 36611, 10, -4 }, { 8864, 10, -4 }, { 45949, 10, -4 }, { 42936, 10, -4 }, { -9788, 10, -4 }, { 16498, 10, -4 }, { -1617, 10, -4 }, { 14172, 10, -4 }, { 16526, 10, -4 }, { -36818, 10, -4 }, { -33987, 10, -4 }, { 11147, 10, -4 }, { -3138, 10, -4 }, { 19786, 10, -4 }, { 18668, 10, -4 }, { 19151, 10, -4 }, { -16953, 10, -4 }, { -37842, 10, -4 }, { 40853, 10, -4 }, { 54266, 10, -4 }, { 5, 10, 0 }, { 37248, 10, -4 }, { 44417, 10, -4 }, { 52746, 10, -4 }, { -14956, 10, -4 }, { -16813, 10, -4 }, { -2252, 10, -4 }, { 9668, 10, -4 }, { 21875, 10, -4 }, { 23851, 10, -4 }, { 2391, 10, -4 }, { -10335, 10, -4 }, { -4975, 10, -4 } }, z { { 3592, 10, -4 }, { 988, 10, -4 }, { -12101, 10, -4 }, { -9167, 10, -4 }, { -1218, 10, -4 }, { 9382, 10, -4 }, { -1527, 10, -4 }, { -2146, 10, -4 }, { -434, 10, -3 }, { 2724, 10, -4 }, { -534, 10, -3 }, { 76, 10, -4 }, { -6704, 10, -4 }, { -7745, 10, -4 }, { -6625, 10, -4 }, { 1527, 10, -4 }, { 6388, 10, -4 }, { 1098, 10, -4 }, { -2292, 10, -4 }, { -10303, 10, -4 }, { 5787, 10, -4 }, { 4745, 10, -4 }, { 1408, 10, -4 }, { 4419, 10, -4 }, { 7, 10, -1 }, { 16188, 10, -4 }, { -8472, 10, -4 }, { -7561, 10, -4 }, { 18715, 10, -4 }, { 1505, 10, -4 }, { -10873, 10, -4 }, { -15303, 10, -4 }, { 9701, 10, -4 }, { 4535, 10, -4 }, { -17981, 10, -4 }, { -15567, 10, -4 }, { 14344, 10, -4 }, { 5713, 10, -4 }, { -12299, 10, -4 }, { -932, 10, -4 }, { 12026, 10, -4 }, { 25337, 10, -4 }, { 14409, 10, -4 }, { 17942, 10, -4 }, { -17431, 10, -4 }, { -8307, 10, -4 }, { -9677, 10, -4 }, { -15841, 10, -4 }, { -1775, 10, -4 }, { -11804, 10, -4 }, { 26933, 10, -4 }, { 15865, 10, -4 }, { 22459, 10, -4 }, { 1085, 10, -4 }, { 8128, 10, -4 }, { -8628, 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 "0050977200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 988502, 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 { 55878, 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 { "10074138 170 15448858735285469779", "11405975 8 18411134766447100859", "11578080 2 17773015661237535322", "12107183 9 18340770343201806683", "12166972 35 18201435844162260617", "12236239 1 18130505237175092667", "12403259 226 18261380123313817212", "12788726 201 17489319559786548529", "12925494 130 18267862955693828201", "13140716 1 18335703866735971171", "13878862 14 18262497252992894037", "14020679 6 17967540068759798899", "14341114 176 18261956241268105470", "14739800 52 17987793154732921217", "14790565 3 17613727332662529748", "14849402 71 18409173216017887073", "14866123 147 16754363918486877114", "15081414 286 18268429040461516631", "15131766 46 15264485342066519754", "15196674 1 18334009506042516943", "15238133 3 17560802083356761705", "15475509 8 18057902255146560342", "18681886 176 18271799151608120786", "19302320 297 18198359372896983617", "21033648 144 18336532915693441477", "21033648 29 17559935728492843850", "21133410 127 17751349797287271581", "21267235 1 18116716214643898066", "21315764 268 18407755937662306005", "22122407 14 18271541827290382801", "23559900 14 18340477958971136704", "24771293 8 18199731679377079280", "3178227 256 18261398810447503186", "335352 9 18408604755768975662", "350125 39 18335139778056677206", "392239 28 18270410395618753777", "4073 2 18041847331949190018", "4093350 32 17489870445265940284", "5104073 3 18262233425841402811", "9981440 41 17760073413035551504" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58217, 10, -2 }, { 1488, 10, -2 }, { 454, 10, -2 }, { 112, 10, -2 }, { 1934, 10, -2 }, { 486, 10, -2 }, { -2, 10, -1 }, { 13, 10, -1 }, { -331, 10, -2 }, { -625, 10, -2 }, { -143, 10, -2 }, { 46, 10, -2 }, { 69, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1261319, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3199, 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, 16, 31, 29, 37, 32, 15, 42, 44, 10, 34, 22, 40, 38, 28, 12, 23, 43, 11, 8, 36, 39, 20, 35, 41, 27, 24, 4, 14, 25, 30, 18, 26, 19, 9, 33, 45, 5, 21, 13, 6, 2, 3, 17, 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 { "37", "1 -0.17", "10 0.08", "11 0.4", "12 0.08", "13 -0.14", "14 0.08", "15 0.28", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.28", "21 0.08", "22 -0.29", "23 -0.29", "24 -0.28", "25 -0.28", "26 0.14", "27 0.14", "28 0.28", "29 0.14", "3 -0.53", "30 0.14", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.45", "4 -0.57", "40 0.45", "41 0.45", "5 -0.53", "6 -0.53", "7 0.09", "8 -0.14", "9 0.09" } }, { 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 { 5, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 24 26 27 hydrophobe", "3 25 29 30 hydrophobe", "6 1 7 9 10 11 12 rings", "6 7 8 10 16 17 21 rings", "6 9 12 13 14 18 19 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 135 } } }