PC-Compounds ::= { { id { id cid 68923488 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 10, 38, 11, 8, 11, 13, 5, 6, 21, 22, 7, 23, 24, 10, 11, 12, 25, 26, 9, 14, 10, 15, 16, 27, 28, 19, 29, 30, 17, 31, 18, 32, 33, 34, 35, 18, 36, 37, 20, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -11781, 10, -4 }, { -5611, 10, -4 }, { 12045, 10, -4 }, { -23206, 10, -4 }, { -32671, 10, -4 }, { -9448, 10, -4 }, { -35456, 10, -4 }, { 17045, 10, -4 }, { 8771, 10, -4 }, { -4725, 10, -4 }, { -929, 10, -4 }, { -45213, 10, -4 }, { 20726, 10, -4 }, { 30029, 10, -4 }, { 13605, 10, -4 }, { -48349, 10, -4 }, { 34707, 10, -4 }, { 26472, 10, -4 }, { 21602, 10, -4 }, { 32388, 10, -4 }, { -27771, 10, -4 }, { -224, 10, -2 }, { -28764, 10, -4 }, { -42159, 10, -4 }, { -2615, 10, -3 }, { -396, 10, -2 }, { -40966, 10, -4 }, { -54548, 10, -4 }, { 30451, 10, -4 }, { 16376, 10, -4 }, { 36983, 10, -4 }, { 7435, 10, -4 }, { -52925, 10, -4 }, { -55333, 10, -4 }, { -39263, 10, -4 }, { 44756, 10, -4 }, { 30028, 10, -4 }, { -2082, 10, -3 }, { 12823, 10, -4 }, { 32353, 10, -4 }, { 41374, 10, -4 } }, y { { -24697, 10, -4 }, { 22276, 10, -4 }, { 9678, 10, -4 }, { 1723, 10, -4 }, { 7992, 10, -4 }, { -877, 10, -4 }, { -1061, 10, -4 }, { -3075, 10, -4 }, { -14411, 10, -4 }, { -12893, 10, -4 }, { 11372, 10, -4 }, { 5544, 10, -4 }, { 21394, 10, -4 }, { -4494, 10, -4 }, { -26777, 10, -4 }, { -3557, 10, -4 }, { -1687, 10, -3 }, { -27999, 10, -4 }, { 25505, 10, -4 }, { 31226, 10, -4 }, { -7376, 10, -4 }, { 8366, 10, -4 }, { 17612, 10, -4 }, { 10208, 10, -4 }, { -3295, 10, -4 }, { -10602, 10, -4 }, { 14936, 10, -4 }, { 8033, 10, -4 }, { 1933, 10, -3 }, { 29709, 10, -4 }, { 3791, 10, -4 }, { -35726, 10, -4 }, { -12909, 10, -4 }, { 1364, 10, -4 }, { -6001, 10, -4 }, { -17774, 10, -4 }, { -37654, 10, -4 }, { -22869, 10, -4 }, { 24172, 10, -4 }, { 3419, 10, -3 }, { 33032, 10, -4 } }, z { { -9277, 10, -4 }, { -13863, 10, -4 }, { -565, 10, -3 }, { -17386, 10, -4 }, { -7206, 10, -4 }, { -11813, 10, -4 }, { 4837, 10, -4 }, { -1482, 10, -4 }, { -2469, 10, -4 }, { -8169, 10, -4 }, { -1051, 10, -3 }, { 14584, 10, -4 }, { -4564, 10, -4 }, { 3781, 10, -4 }, { 2213, 10, -4 }, { 26354, 10, -4 }, { 8178, 10, -4 }, { 7457, 10, -4 }, { 9756, 10, -4 }, { 15226, 10, -4 }, { -21421, 10, -4 }, { -26092, 10, -4 }, { -3688, 10, -4 }, { -12255, 10, -4 }, { 10171, 10, -4 }, { 1362, 10, -4 }, { 18314, 10, -4 }, { 9403, 10, -4 }, { -917, 10, -3 }, { -10224, 10, -4 }, { 4573, 10, -4 }, { 1765, 10, -4 }, { 22973, 10, -4 }, { 33195, 10, -4 }, { 3195, 10, -3 }, { 12194, 10, -4 }, { 1093, 10, -3 }, { -12253, 10, -4 }, { 16041, 10, -4 }, { 25657, 10, -4 }, { 9431, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041BB06000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 428828, 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 { 35544, 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 { "10382601 240 18412545448376727664", "10928967 22 13625821646233208033", "10967382 1 18265307596091470718", "11471102 22 18334580101290387055", "11640471 11 17704070728746050209", "11796584 16 15357988910308642211", "12390115 104 17836645597702365384", "12633257 1 18337688425226343243", "12892183 10 18336840770528420137", "13140716 1 18265316460677330334", "13257819 101 12966548834356237778", "14022349 108 18338218445396337256", "14178342 30 18049716613994047892", "14790565 3 17972610050167737660", "14955137 171 18199200507243407838", "15342816 4 14707499152108139281", "15475509 8 17559699273368318484", "15475509 84 18052832351149578329", "16945 1 18193812934658413358", "17357990 137 17489591147320761893", "18785283 64 18260553367831940696", "20723712 36 17845661334871250251", "21029758 27 18116710721269249102", "21041028 32 18125159329767110512", "22849341 161 17987247637951020402", "2334 1 17975112542837183110", "23559900 14 16877944901984305383", "2748010 2 18118102891910656270", "31174 14 18335986380619708555", "352729 6 17037243555571617070", "427121 178 18126869289286477217", "458136 41 18335705009044356276", "46194498 28 9943528449878034593", "5262128 65 8646227972503298569", "58807428 26 18120630669248440616", "5895379 119 15769785649462806529", "7364860 26 18196627731896844356", "81228 2 16970815997764526516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39487, 10, -2 }, { 732, 10, -2 }, { 34, 10, -1 }, { 181, 10, -2 }, { 809, 10, -2 }, { 52, 10, -2 }, { -65, 10, -2 }, { 62, 10, -2 }, { -566, 10, -2 }, { -451, 10, -2 }, { -79, 10, -2 }, { 214, 10, -2 }, { 44, 10, -2 }, { 47, 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 { 822424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 223, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 19, 16, 25, 3, 24, 6, 13, 14, 9, 21, 17, 20, 22, 5, 7, 10, 2, 8, 18, 11, 4, 12, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.53", "10 0.05", "11 0.62", "13 0.44", "14 -0.15", "15 -0.15", "17 -0.15", "18 -0.15", "19 -0.29", "2 -0.57", "20 -0.3", "3 -0.48", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 0.14", "40 0.15", "41 0.15", "6 -0.12", "8 0.12", "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 { 6, 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 { "7", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 20 hydrophobe", "4 4 5 7 12 hydrophobe", "6 3 6 8 9 10 11 rings", "6 8 9 14 15 17 18 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 3 } } }