PC-Compound ::= { id { id cid 71680 }, 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 }, element { 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, 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, 2, 3, 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, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25 }, aid2 { 16, 23, 56, 24, 25, 57, 6, 7, 11, 26, 8, 13, 27, 9, 16, 28, 12, 14, 20, 10, 18, 21, 15, 19, 29, 15, 30, 31, 17, 24, 32, 17, 33, 34, 16, 35, 36, 37, 38, 41, 42, 22, 39, 40, 23, 43, 44, 45, 46, 47, 48, 49, 50, 23, 51, 52, 53, 25, 54, 55 }, order { double, single, single, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 26, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 13, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 16, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 12, bottom 14, below 20, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 18, below 21, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 19, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 17, bottom 24, below 32, parity any, type tetrahedral }, tetrahedral { center 23, above 2, top 19, bottom 22, below 53, 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 }, conformers { { x { { -1389, 10, -4 }, { -61957, 10, -4 }, { 53386, 10, -4 }, { 60461, 10, -4 }, { -3401, 10, -4 }, { 11264, 10, -4 }, { -8725, 10, -4 }, { 20759, 10, -4 }, { -23834, 10, -4 }, { -32551, 10, -4 }, { -12311, 10, -4 }, { 31595, 10, -4 }, { 17609, 10, -4 }, { 13377, 10, -4 }, { -26638, 10, -4 }, { 794, 10, -4 }, { 3227, 10, -3 }, { -25498, 10, -4 }, { -47149, 10, -4 }, { 26732, 10, -4 }, { -28978, 10, -4 }, { -40074, 10, -4 }, { -4832, 10, -3 }, { 45003, 10, -4 }, { 47575, 10, -4 }, { -3638, 10, -4 }, { 11331, 10, -4 }, { -7881, 10, -4 }, { -32845, 10, -4 }, { -1202, 10, -3 }, { -8688, 10, -4 }, { 28265, 10, -4 }, { 16306, 10, -4 }, { 13153, 10, -4 }, { 10448, 10, -4 }, { 19709, 10, -4 }, { -32699, 10, -4 }, { -26946, 10, -4 }, { -2082, 10, -3 }, { -20296, 10, -4 }, { 37179, 10, -4 }, { 37595, 10, -4 }, { -52605, 10, -4 }, { -52475, 10, -4 }, { 33196, 10, -4 }, { 32629, 10, -4 }, { 1885, 10, -3 }, { -24634, 10, -4 }, { -26599, 10, -4 }, { -39807, 10, -4 }, { -40513, 10, -4 }, { -44561, 10, -4 }, { -45168, 10, -4 }, { 47002, 10, -4 }, { 40206, 10, -4 }, { -64943, 10, -4 }, { 60591, 10, -4 } }, y { { 24968, 10, -4 }, { 3789, 10, -4 }, { -3994, 10, -4 }, { 18481, 10, -4 }, { -10472, 10, -4 }, { -13504, 10, -4 }, { 1875, 10, -4 }, { -1136, 10, -4 }, { 515, 10, -3 }, { -7835, 10, -4 }, { -22662, 10, -4 }, { -5601, 10, -4 }, { -24505, 10, -4 }, { 11282, 10, -4 }, { -19839, 10, -4 }, { 13769, 10, -4 }, { -2071, 10, -3 }, { 11204, 10, -4 }, { -5696, 10, -4 }, { 1909, 10, -4 }, { 15367, 10, -4 }, { 13365, 10, -4 }, { 604, 10, -4 }, { 802, 10, -4 }, { 13389, 10, -4 }, { -8333, 10, -4 }, { -17119, 10, -4 }, { -494, 10, -4 }, { -10678, 10, -4 }, { -25452, 10, -4 }, { -31321, 10, -4 }, { -3589, 10, -4 }, { -34453, 10, -4 }, { -24653, 10, -4 }, { 10248, 10, -4 }, { 2019, 10, -3 }, { -28769, 10, -4 }, { -18214, 10, -4 }, { 4698, 10, -4 }, { 20834, 10, -4 }, { -25591, 10, -4 }, { -23699, 10, -4 }, { -15225, 10, -4 }, { 499, 10, -4 }, { 10751, 10, -4 }, { -6511, 10, -4 }, { 3873, 10, -4 }, { 25298, 10, -4 }, { 12037, 10, -4 }, { 168, 10, -2 }, { 17037, 10, -4 }, { 21353, 10, -4 }, { -6544, 10, -4 }, { 11011, 10, -4 }, { 21054, 10, -4 }, { 10097, 10, -4 }, { 21291, 10, -4 } }, z { { -11136, 10, -4 }, { 14094, 10, -4 }, { -2985, 10, -4 }, { 9927, 10, -4 }, { -982, 10, -4 }, { -4891, 10, -4 }, { -8708, 10, -4 }, { -3708, 10, -4 }, { -5642, 10, -4 }, { -6907, 10, -4 }, { -3508, 10, -4 }, { 6469, 10, -4 }, { 381, 10, -3 }, { 15, 10, -2 }, { 658, 10, -4 }, { -6519, 10, -4 }, { 4833, 10, -4 }, { 8572, 10, -4 }, { -2407, 10, -4 }, { -17651, 10, -4 }, { -1618, 10, -3 }, { 12622, 10, -4 }, { 11462, 10, -4 }, { 4634, 10, -4 }, { 12644, 10, -4 }, { 9788, 10, -4 }, { -15275, 10, -4 }, { -19422, 10, -4 }, { -17529, 10, -4 }, { -14116, 10, -4 }, { 2144, 10, -4 }, { 16747, 10, -4 }, { -567, 10, -4 }, { 13832, 10, -4 }, { 12013, 10, -4 }, { 797, 10, -4 }, { -1313, 10, -4 }, { 11491, 10, -4 }, { 16049, 10, -4 }, { 9256, 10, -4 }, { 13315, 10, -4 }, { -4273, 10, -4 }, { -25, 10, -2 }, { -9726, 10, -4 }, { -17433, 10, -4 }, { -21438, 10, -4 }, { -25009, 10, -4 }, { -14773, 10, -4 }, { -26345, 10, -4 }, { -15759, 10, -4 }, { 22954, 10, -4 }, { 6588, 10, -4 }, { 19135, 10, -4 }, { 23299, 10, -4 }, { 1019, 10, -3 }, { 7322, 10, -4 }, { 618, 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 "0001180000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 756409, 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 { 50895, 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 18113613521652524392", "10493431 412 18412826905972881747", "10675989 125 16600933719060608877", "11132069 177 18333729113217781646", "11796584 16 15647061460421596873", "12236239 1 17988923371039015639", "12251169 10 18410859854291279215", "12390115 104 18270123543168551056", "12403259 118 17530682087041810677", "12403259 415 18409444752656091620", "12403814 3 18040436577516653245", "12553582 1 18261399948534890917", "12596602 18 17988927781812219051", "12633257 1 18040444321200392931", "12788726 201 16916511332858319936", "12892183 10 18340493261839606633", "13140716 1 18191593162378755241", "13224815 77 18334296422594650326", "13675066 3 18040713623875770254", "14178342 30 18337955704813926611", "14223421 5 18265324020051704638", "14341114 176 18343867718743775048", "14341114 328 17989486320628505464", "14765038 42 18342748437138858145", "14787075 74 17918270961319438657", "14790565 3 18264210390946041732", "14840074 17 18114187470837764884", "14863182 85 18260276226625308374", "14955137 171 18261688029350760844", "15163728 17 15050910585358245107", "15183329 4 11383843679650338520", "15196674 1 18335976463450759310", "15209294 21 18202567263439551891", "15788980 27 17749105578173705900", "16945 1 18335140860372605269", "17349148 13 17385445406154051420", "17980427 23 17989489658351350997", "1813 80 17240771652774694052", "18785283 64 17823990128102346172", "19784866 170 18408317805019886594", "19784866 240 13406791108052782745", "19862831 5 11024102153152908766", "200 152 12251904793526381999", "20261772 1 18335706022260771731", "20739085 24 18191320294263434839", "21033648 29 18264188275542360000", "21267235 1 18260556584651896542", "21421861 104 18041835087466999290", "21637258 2 15140962902607769803", "21756936 100 17560508612515378392", "22182313 1 18116431445120602399", "23184049 59 18337398149661117439", "23559900 14 18268976760745736305", "25147074 1 18118690056557188197", "2748010 2 17901662666050861614", "2838139 119 15554163667035051561", "296302 2 18060135444492379158", "34797466 226 16486700276346039788", "34934 24 18335968831315051310", "350125 39 18338515373312009477", "3633792 109 18339626916039954981", "392239 28 18339348752076964384", "5104073 3 18115580427236374936", "542803 24 17489868241240835522", "633830 44 17632015247636853326", "7495541 125 14707212145097474398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 1138, 10, -2 }, { 233, 10, -2 }, { 134, 10, -2 }, { 213, 10, -2 }, { 51, 10, -2 }, { 11, 10, -2 }, { -292, 10, -2 }, { -501, 10, -2 }, { 7, 10, -1 }, { 0, 10, 0 }, { -45, 10, -2 }, { -55, 10, -2 }, { 2, 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 { 1044843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 271, 10, 0 } } } } }, 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, 66, 50, 54, 47, 34, 6, 7, 74, 40, 73, 67, 28, 63, 44, 59, 38, 2, 27, 19, 45, 51, 23, 26, 62, 22, 35, 15, 39, 69, 56, 64, 65, 71, 60, 14, 13, 61, 72, 5, 48, 25, 11, 29, 55, 57, 21, 68, 36, 30, 31, 10, 70, 46, 32, 18, 20, 53, 42, 41, 52, 33, 24, 12, 16, 58, 43, 37, 8, 3, 17, 4, 49, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 -0.57", "12 0.06", "14 0.06", "16 0.45", "2 -0.68", "23 0.28", "24 0.45", "25 0.34", "3 -0.57", "4 -0.68", "56 0.4", "57 0.4", "7 0.06" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "5 6 8 12 13 17 rings", "6 5 6 7 8 14 16 rings", "6 5 7 9 10 11 15 rings", "6 9 10 18 19 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 8, atom-chiral-def 4, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }