PC-Compounds ::= { { id { id cid 16760022 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 21, 57, 22, 4, 7, 9, 24, 5, 11, 25, 6, 13, 26, 10, 12, 18, 8, 15, 19, 14, 17, 27, 10, 28, 29, 30, 31, 14, 32, 33, 16, 22, 34, 16, 35, 36, 37, 38, 20, 39, 40, 41, 42, 21, 43, 44, 45, 46, 47, 48, 49, 50, 21, 51, 52, 53, 23, 54, 55, 56 }, order { 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, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 10, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 3, top 15, bottom 8, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 14, bottom 17, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 22, bottom 16, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 17, bottom 20, 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 { { -48389, 10, -4 }, { 54377, 10, -4 }, { -6246, 10, -4 }, { 487, 10, -4 }, { 14607, 10, -4 }, { 223, 10, -2 }, { -219, 10, -2 }, { -28299, 10, -4 }, { -744, 10, -4 }, { 14546, 10, -4 }, { -7505, 10, -4 }, { 35657, 10, -4 }, { 24509, 10, -4 }, { -22445, 10, -4 }, { -28554, 10, -4 }, { 3813, 10, -3 }, { -43686, 10, -4 }, { 24746, 10, -4 }, { -24481, 10, -4 }, { -43842, 10, -4 }, { -50052, 10, -4 }, { 47197, 10, -4 }, { 49589, 10, -4 }, { -2673, 10, -4 }, { 1296, 10, -4 }, { 1334, 10, -3 }, { -25858, 10, -4 }, { -5395, 10, -4 }, { -3079, 10, -4 }, { 18272, 10, -4 }, { 16313, 10, -4 }, { -3454, 10, -4 }, { -6142, 10, -4 }, { 34456, 10, -4 }, { 22309, 10, -4 }, { 24452, 10, -4 }, { -27205, 10, -4 }, { -24474, 10, -4 }, { -26201, 10, -4 }, { -24539, 10, -4 }, { 45452, 10, -4 }, { 41948, 10, -4 }, { -47479, 10, -4 }, { -46794, 10, -4 }, { 31128, 10, -4 }, { 29686, 10, -4 }, { 15573, 10, -4 }, { -19171, 10, -4 }, { -21022, 10, -4 }, { -35057, 10, -4 }, { -46839, 10, -4 }, { -47649, 10, -4 }, { -60826, 10, -4 }, { 41129, 10, -4 }, { 58617, 10, -4 }, { 5103, 10, -3 }, { -52697, 10, -4 } }, y { { -11003, 10, -4 }, { -4698, 10, -4 }, { -2629, 10, -4 }, { 11467, 10, -4 }, { 10185, 10, -4 }, { -2506, 10, -4 }, { -1976, 10, -4 }, { 7447, 10, -4 }, { -12424, 10, -4 }, { -14695, 10, -4 }, { 21235, 10, -4 }, { 317, 10, -4 }, { 21511, 10, -4 }, { 21553, 10, -4 }, { -15958, 10, -4 }, { 15391, 10, -4 }, { 7973, 10, -4 }, { -3803, 10, -4 }, { 3126, 10, -4 }, { -15605, 10, -4 }, { -5908, 10, -4 }, { -8097, 10, -4 }, { -20903, 10, -4 }, { -6816, 10, -4 }, { 15959, 10, -4 }, { 9786, 10, -4 }, { 3459, 10, -4 }, { -22291, 10, -4 }, { -8654, 10, -4 }, { -17583, 10, -4 }, { -23401, 10, -4 }, { 31364, 10, -4 }, { 18602, 10, -4 }, { -1192, 10, -4 }, { 3035, 10, -3 }, { 24604, 10, -4 }, { 27975, 10, -4 }, { 26218, 10, -4 }, { -20304, 10, -4 }, { -22822, 10, -4 }, { 17605, 10, -4 }, { 19917, 10, -4 }, { 14043, 10, -4 }, { 13005, 10, -4 }, { 4194, 10, -4 }, { -13301, 10, -4 }, { -3499, 10, -4 }, { 12444, 10, -4 }, { -4249, 10, -4 }, { 4952, 10, -4 }, { -12867, 10, -4 }, { -25734, 10, -4 }, { -5064, 10, -4 }, { -27668, 10, -4 }, { -25754, 10, -4 }, { -18746, 10, -4 }, { -19713, 10, -4 } }, z { { 16877, 10, -4 }, { -7506, 10, -4 }, { -4815, 10, -4 }, { -3098, 10, -4 }, { 3023, 10, -4 }, { -932, 10, -4 }, { -6638, 10, -4 }, { 3905, 10, -4 }, { 5791, 10, -4 }, { 4514, 10, -4 }, { 579, 10, -3 }, { 6398, 10, -4 }, { 47, 10, -3 }, { 3114, 10, -4 }, { -528, 10, -3 }, { 4185, 10, -4 }, { 2983, 10, -4 }, { -16192, 10, -4 }, { -21144, 10, -4 }, { -6391, 10, -4 }, { 3648, 10, -4 }, { 1884, 10, -4 }, { 9415, 10, -4 }, { -14298, 10, -4 }, { -13081, 10, -4 }, { 13977, 10, -4 }, { 13863, 10, -4 }, { 4997, 10, -4 }, { 15824, 10, -4 }, { 14421, 10, -4 }, { -1928, 10, -4 }, { 464, 10, -3 }, { 16364, 10, -4 }, { 17219, 10, -4 }, { 6542, 10, -4 }, { -10041, 10, -4 }, { 10631, 10, -4 }, { -6585, 10, -4 }, { 4503, 10, -4 }, { -12835, 10, -4 }, { -3651, 10, -4 }, { 13413, 10, -4 }, { 11306, 10, -4 }, { -6243, 10, -4 }, { -20092, 10, -4 }, { -18544, 10, -4 }, { -2208, 10, -3 }, { -23294, 10, -4 }, { -28488, 10, -4 }, { -23207, 10, -4 }, { -16564, 10, -4 }, { -4596, 10, -4 }, { 1849, 10, -4 }, { 8033, 10, -4 }, { 5596, 10, -4 }, { 20031, 10, -4 }, { 17228, 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 "00FFBCD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 886467, 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 { 35628, 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 { "10062212 137 18131340921376908806", "10366900 7 13767927918404202876", "12107183 9 17835802993536751696", "12166972 35 17894353280606656524", "12236239 1 18041001709123556614", "12403259 226 18335974303451857668", "12403259 415 18040988557707187540", "12403814 3 17561078116504510437", "12422481 6 17703516493022829199", "12553582 1 18341038662218825274", "12596599 1 17988097667744940687", "12633257 1 16773794826747232745", "12788726 201 18131084722351969888", "13140716 1 18269552900105906178", "13224815 77 18411130355299565917", "13288520 33 18341050735672542278", "13544653 18 18335420218315547453", "13675066 3 17775562035472175568", "13862211 1 18410849962575758986", "14178342 30 18057327176137027024", "14341114 176 18413110571715144680", "14787075 74 18268711791238738433", "15196674 1 18412823607480339249", "15209289 33 18335420153521993986", "15536298 74 18271522082798019664", "15788980 27 18408602565324695383", "16945 1 18339917121693427124", "17349148 13 18040718043618703018", "17492 89 18342173337113839982", "17844677 252 18412266142173878560", "17862501 102 18410289186112711714", "1813 80 18260276238977057860", "18186145 218 18335128813295431228", "18927931 339 18342459209888641879", "19141452 34 17775287192405161175", "200 152 18260829293515524779", "20028762 73 18272926150441470934", "20261772 1 18202282523997636679", "21033648 29 17677312996550783812", "21267235 1 18412269454047130003", "22182313 1 17487907708961276284", "23402539 116 18343857810074732134", "23522609 53 18195278609465731912", "23557571 272 17417819396257258224", "23559900 14 18341887524283191048", "23598288 3 18060410309815394453", "2871803 45 18335128817516460925", "296302 2 11312056556212554109", "312423 11 18335712640969100060", "3286 77 18334293162999335212", "335352 9 18412824656001063885", "350125 39 18409731737854556536", "4214541 1 18341612585977549505", "465052 167 18341334418769287054", "5104073 3 18343863320507360480", "59755656 215 18337111172314836311", "7495541 125 18187649124102236114", "9709674 26 18339361988585577266", "9981440 41 17258766547907120896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46159, 10, -2 }, { 1085, 10, -2 }, { 218, 10, -2 }, { 123, 10, -2 }, { 182, 10, -2 }, { 53, 10, -2 }, { -38, 10, -2 }, { -42, 10, -1 }, { 162, 10, -2 }, { 36, 10, -2 }, { 42, 10, -2 }, { -51, 10, -2 }, { -22, 10, -2 }, { -29, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 975855, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2572, 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 "2012.02.08" }, value ivec { 1, 6, 7, 5, 3, 4, 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 { "7", "1 -0.68", "12 0.06", "2 -0.57", "21 0.28", "22 0.45", "23 0.06", "57 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 { 32, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "5 5 6 12 13 16 rings", "6 3 4 5 6 9 10 rings", "6 3 4 7 8 11 14 rings", "6 7 8 15 17 20 21 rings" } } }, count { heavy-atom 23, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }