PC-Compounds ::= { { id { id cid 54696644 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 11, 33, 10, 20, 7, 10, 12, 6, 13, 28, 20, 32, 9, 14, 10, 11, 13, 11, 15, 16, 21, 22, 17, 18, 23, 19, 24, 25, 26, 27, 20, 29, 19, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -4453, 10, -4 }, { -7358, 10, -4 }, { -53572, 10, -4 }, { 13597, 10, -4 }, { -28208, 10, -4 }, { -41528, 10, -4 }, { 21563, 10, -4 }, { -6997, 10, -4 }, { 15242, 10, -4 }, { -338, 10, -4 }, { 568, 10, -4 }, { 20261, 10, -4 }, { -21469, 10, -4 }, { 35607, 10, -4 }, { 23106, 10, -4 }, { 2649, 10, -3 }, { -29557, 10, -4 }, { 43254, 10, -4 }, { 37004, 10, -4 }, { -43212, 10, -4 }, { 12976, 10, -4 }, { 27601, 10, -4 }, { 41093, 10, -4 }, { 18557, 10, -4 }, { 18802, 10, -4 }, { 33983, 10, -4 }, { 31323, 10, -4 }, { -24327, 10, -4 }, { -27321, 10, -4 }, { 54076, 10, -4 }, { 42902, 10, -4 }, { -48365, 10, -4 }, { -14029, 10, -4 } }, y { { -24277, 10, -4 }, { 22887, 10, -4 }, { -7691, 10, -4 }, { 13073, 10, -4 }, { 6822, 10, -4 }, { 5363, 10, -4 }, { 1297, 10, -4 }, { -514, 10, -4 }, { -11013, 10, -4 }, { 12802, 10, -4 }, { -11598, 10, -4 }, { 25876, 10, -4 }, { -558, 10, -4 }, { 1714, 10, -4 }, { -22622, 10, -4 }, { 31315, 10, -4 }, { -7396, 10, -4 }, { -9876, 10, -4 }, { -22054, 10, -4 }, { -355, 10, -3 }, { 33204, 10, -4 }, { 24855, 10, -4 }, { 10877, 10, -4 }, { -32344, 10, -4 }, { 32995, 10, -4 }, { 24702, 10, -4 }, { 40928, 10, -4 }, { 14786, 10, -4 }, { -13961, 10, -4 }, { -9363, 10, -4 }, { -31111, 10, -4 }, { 10134, 10, -4 }, { -23774, 10, -4 } }, z { { 3752, 10, -4 }, { -3291, 10, -4 }, { -7247, 10, -4 }, { -303, 10, -3 }, { 10303, 10, -4 }, { 8142, 10, -4 }, { -1686, 10, -4 }, { 267, 10, -4 }, { 577, 10, -4 }, { -2162, 10, -4 }, { 1521, 10, -4 }, { -5395, 10, -4 }, { 1121, 10, -4 }, { -2572, 10, -4 }, { 1905, 10, -4 }, { 7296, 10, -4 }, { -6928, 10, -4 }, { -1235, 10, -4 }, { 1004, 10, -4 }, { -2341, 10, -4 }, { -9054, 10, -4 }, { -13464, 10, -4 }, { -4488, 10, -4 }, { 3664, 10, -4 }, { 14921, 10, -4 }, { 11707, 10, -4 }, { 5271, 10, -4 }, { 15152, 10, -4 }, { -15149, 10, -4 }, { -1988, 10, -4 }, { 2043, 10, -4 }, { 13864, 10, -4 }, { 5233, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03429AC400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 703591, 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 { 42228, 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 { "10411042 1 18193835938635684202", "10967382 1 18409169939374012956", "11471102 20 18335421274692918534", "11680986 33 18263369259648787610", "11806522 49 18410011013733911814", "12011746 2 18408609154184413854", "12236239 1 18060137639906385191", "12403259 226 18335414621699062188", "12553582 1 18338232670243807526", "13140716 1 18264204901882300882", "13533116 47 18342738572237067913", "138480 1 18410293610151079140", "13862211 1 18335980870593944866", "14178342 30 17978504566120791984", "14251717 144 18409448089592544287", "14347332 77 17979361855206586638", "14787075 74 18261681389747831706", "14790565 3 18336846237869229220", "15042514 8 17761208809168092298", "15196674 1 18337110055659528420", "15442244 35 18340491066852861873", "15536298 74 18343301508746612984", "15848700 24 18410573942671465142", "15848702 151 18130229250649647935", "16945 1 18408604773206845926", "17357779 13 18041549261519138549", "1813 80 18199197200091989278", "18186145 218 18408321116181092213", "18222031 100 18341887450931117326", "200 152 18343015580484792015", "20612939 158 18335984246147686717", "20645477 70 18261668263879304391", "20671657 1 18340491170079640084", "21029758 11 18410855421927266696", "21033648 29 17530953697084926941", "21267235 1 18411146800676965119", "21452121 103 18339911714519837016", "221490 88 18190748715979691851", "22182313 1 18042383825020268628", "2255824 54 18411142480345657588", "2334 1 17904487655499958198", "23402539 116 18268423547430524966", "23419403 2 14643796617869763370", "23558518 356 17682396197825426514", "23559900 14 18340202003001073264", "2748010 2 17975707391623357742", "2871803 45 18187926123311873006", "29717793 49 17988922276144037645", "3091708 16 9358152912915113840", "3286 77 18408039597991042636", "335352 9 18409731724911359974", "33824 294 18337105778125523512", "34934 24 18337387240613081598", "42630746 31 18341325707979316780", "474 4 18266455601773375656", "5104073 3 18340211877484276387", "58807428 26 18121760980281985800", "602551 16 15554152779261255711", "7364860 26 18341049709402458656", "7471813 234 18059845160727973289", "77492 1 17988647406621299281", "84936 182 18058168521417709816", "9981440 41 17620181474728685576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37904, 10, -2 }, { 83, 10, -1 }, { 29, 10, -1 }, { 78, 10, -2 }, { 748, 10, -2 }, { 143, 10, -2 }, { -4, 10, -2 }, { -227, 10, -2 }, { 41, 10, -2 }, { -324, 10, -2 }, { -25, 10, -2 }, { 27, 10, -2 }, { 13, 10, -2 }, { -28, 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 { 836258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 6, 3, 5, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.53", "10 0.62", "11 0.05", "12 0.3", "13 0.1", "14 -0.15", "15 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.62", "23 0.15", "24 0.15", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.45", "4 -0.48", "5 -0.52", "6 -0.41", "7 0.12", "8 0.01", "9 0.03" } }, { 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 { 2, 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 { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "5 5 6 13 17 20 rings", "6 4 7 8 9 10 11 rings", "6 7 9 14 15 18 19 rings" } } }, count { heavy-atom 20, 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 18 } } }