PC-Compounds ::= { { id { id cid 604690 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 2, 9, 10, 3, 4, 8, 5, 18, 19, 6, 20, 21, 7, 22, 23, 7, 24, 25, 26, 27, 11, 12, 13, 28, 29, 14, 30, 31, 15, 32, 16, 33, 34, 35, 36, 37, 38, 39, 17, 40, 17, 41, 42 }, order { 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, double, 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 }, conformers { { x { { 12431, 10, -4 }, { 6653, 10, -4 }, { 12016, 10, -4 }, { 12517, 10, -4 }, { 8314, 10, -4 }, { 923, 10, -3 }, { 13635, 10, -4 }, { -8686, 10, -4 }, { 27034, 10, -4 }, { 7585, 10, -4 }, { -14881, 10, -4 }, { -16235, 10, -4 }, { 33166, 10, -4 }, { -7518, 10, -4 }, { -28763, 10, -4 }, { -30118, 10, -4 }, { -36381, 10, -4 }, { 22903, 10, -4 }, { 834, 10, -3 }, { 9195, 10, -4 }, { 23425, 10, -4 }, { 12449, 10, -4 }, { -2571, 10, -4 }, { -1319, 10, -4 }, { 14456, 10, -4 }, { 10255, 10, -4 }, { 24597, 10, -4 }, { 31543, 10, -4 }, { 31158, 10, -4 }, { 10839, 10, -4 }, { 11462, 10, -4 }, { -916, 10, -3 }, { -12056, 10, -4 }, { 28585, 10, -4 }, { 32504, 10, -4 }, { 43849, 10, -4 }, { -11698, 10, -4 }, { -13422, 10, -4 }, { -8864, 10, -4 }, { -33641, 10, -4 }, { -36045, 10, -4 }, { -47185, 10, -4 } }, y { { 11976, 10, -4 }, { -1589, 10, -4 }, { -9838, 10, -4 }, { -8164, 10, -4 }, { -2466, 10, -3 }, { -23089, 10, -4 }, { -30886, 10, -4 }, { -99, 10, -4 }, { 11317, 10, -4 }, { 20392, 10, -4 }, { 6135, 10, -4 }, { -5004, 10, -4 }, { 2515, 10, -3 }, { 21946, 10, -4 }, { 7482, 10, -4 }, { -3657, 10, -4 }, { 2586, 10, -4 }, { -10059, 10, -4 }, { -5826, 10, -4 }, { -329, 10, -3 }, { -8212, 10, -4 }, { -30023, 10, -4 }, { -25867, 10, -4 }, { -25217, 10, -4 }, { -27142, 10, -4 }, { -41283, 10, -4 }, { -31162, 10, -4 }, { 7389, 10, -4 }, { 5981, 10, -4 }, { 17271, 10, -4 }, { 30571, 10, -4 }, { 9964, 10, -4 }, { -9147, 10, -4 }, { 30841, 10, -4 }, { 30996, 10, -4 }, { 24244, 10, -4 }, { 25413, 10, -4 }, { 16263, 10, -4 }, { 31582, 10, -4 }, { 12343, 10, -4 }, { -7282, 10, -4 }, { 3678, 10, -4 } }, z { { -2077, 10, -4 }, { -1083, 10, -4 }, { -1315, 10, -3 }, { 11762, 10, -4 }, { -12225, 10, -4 }, { 12974, 10, -4 }, { 634, 10, -4 }, { -1276, 10, -4 }, { -1949, 10, -4 }, { 8852, 10, -4 }, { -12063, 10, -4 }, { 9333, 10, -4 }, { -3312, 10, -4 }, { 8302, 10, -4 }, { -12241, 10, -4 }, { 9154, 10, -4 }, { -1634, 10, -4 }, { -13914, 10, -4 }, { -22674, 10, -4 }, { 2099, 10, -3 }, { 12088, 10, -4 }, { -20847, 10, -4 }, { -12708, 10, -4 }, { 14706, 10, -4 }, { 21734, 10, -4 }, { 1405, 10, -4 }, { 252, 10, -4 }, { 7179, 10, -4 }, { -1051, 10, -3 }, { 18834, 10, -4 }, { 7607, 10, -4 }, { -20472, 10, -4 }, { 18397, 10, -4 }, { -11479, 10, -4 }, { 5919, 10, -4 }, { -5613, 10, -4 }, { -1148, 10, -4 }, { 15408, 10, -4 }, { 13645, 10, -4 }, { -20639, 10, -4 }, { 17503, 10, -4 }, { -175, 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 "00093A1200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 945718, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "1 1 18408880767546811198", "10863032 1 17458333165356129984", "10922049 32 18263650717804162684", "10948715 1 18263363749221577332", "11578080 2 16954220085345515660", "12138202 97 18051704531502337716", "12326174 3 18411980230464068766", "12423570 1 11574043123012344358", "12730499 353 18409445921488537229", "13464514 151 18262518061566065164", "13681431 1 18196644090957834878", "14817 1 13674825938310020326", "15001771 113 17903640683248128907", "15163728 17 17604451629506372292", "15219456 202 18113333107194872053", "15309172 13 18267025140090487025", "15490181 7 17977648033440378320", "15775835 57 18265329693165536325", "16945 1 18341342093247811614", "18186145 218 18340497775903261548", "20361792 2 17911795778361487175", "20600515 1 17613124426675144707", "20645476 183 17970914598973991708", "20645477 70 18410846634772397607", "20711985 344 16969698893660971154", "21524375 3 18194116545643203636", "22802520 49 17969781878611428413", "23227448 37 17467360353848246060", "23388829 49 18056458596141783158", "23419403 2 17619123577176267798", "23557571 272 17022908943396811837", "23559900 14 17323219430418198618", "238 59 18121751037147612069", "25 1 18271251628422716276", "2748010 2 18194418894224367362", "298252 57 17703232956683310628", "3060560 45 18201711916228485325", "34934 24 17620215138898303932", "528886 8 17846223318425517852", "568465 68 18047214091464936409", "5845 1 16109789086023869978", "589210 1 18124607374719477112", "7364860 26 18337389335908132630", "74978 22 18120094975093915969", "81228 2 17188682048901154120", "81539 233 18335135418686029341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34487, 10, -2 }, { 441, 10, -2 }, { 31, 10, -1 }, { 137, 10, -2 }, { 242, 10, -2 }, { 94, 10, -2 }, { -7, 10, -2 }, { -195, 10, -2 }, { -51, 10, -2 }, { -293, 10, -2 }, { 23, 10, -2 }, { 18, 10, -2 }, { 34, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 718269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1949, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.81", "10 0.27", "11 -0.15", "12 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 0.41", "32 0.15", "33 0.15", "40 0.15", "41 0.15", "42 0.15", "8 -0.14", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 52, 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 { "3", "1 1 cation", "6 2 3 4 5 6 7 rings", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } } }