PC-Compounds ::= { { id { id cid 46173764 }, 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 }, element { p, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 23 }, aid2 { 4, 5, 6, 7, 16, 17, 15, 32, 18, 37, 38, 17, 19, 20, 14, 30, 31, 20, 21, 19, 23, 22, 23, 22, 35, 36, 15, 16, 24, 17, 25, 18, 26, 27, 28, 29, 21, 33, 22, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 16, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 17, bottom 14, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 14, bottom 18, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 8, bottom 15, below 27, 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 }, conformers { { x { { -49011, 10, -4 }, { -9944, 10, -4 }, { -448, 10, -4 }, { -37011, 10, -4 }, { -59237, 10, -4 }, { -4257, 10, -3 }, { -55087, 10, -4 }, { 13114, 10, -4 }, { -19376, 10, -4 }, { 2146, 10, -3 }, { 33376, 10, -4 }, { 52717, 10, -4 }, { 51059, 10, -4 }, { -12258, 10, -4 }, { 777, 10, -4 }, { -19898, 10, -4 }, { 2921, 10, -4 }, { -30743, 10, -4 }, { 26498, 10, -4 }, { 10573, 10, -4 }, { 3149, 10, -3 }, { 45144, 10, -4 }, { 46455, 10, -4 }, { -9999, 10, -4 }, { 8988, 10, -4 }, { -24179, 10, -4 }, { 66, 10, -2 }, { -26356, 10, -4 }, { -38196, 10, -4 }, { -27845, 10, -4 }, { -13633, 10, -4 }, { 806, 10, -3 }, { 674, 10, -4 }, { 52822, 10, -4 }, { 4543, 10, -3 }, { 61002, 10, -4 }, { -67928, 10, -4 }, { -4783, 10, -3 } }, y { { 14513, 10, -4 }, { -3949, 10, -4 }, { -3414, 10, -3 }, { 4038, 10, -4 }, { 5882, 10, -4 }, { 24943, 10, -4 }, { 20701, 10, -4 }, { -502, 10, -4 }, { -30322, 10, -4 }, { 16694, 10, -4 }, { -8647, 10, -4 }, { 4856, 10, -4 }, { 23579, 10, -4 }, { -18888, 10, -4 }, { -22336, 10, -4 }, { -11548, 10, -4 }, { -10304, 10, -4 }, { -2245, 10, -4 }, { -289, 10, -4 }, { 9887, 10, -4 }, { 10442, 10, -4 }, { 12906, 10, -4 }, { -527, 10, -3 }, { -11886, 10, -4 }, { -24001, 10, -4 }, { -18543, 10, -4 }, { -13121, 10, -4 }, { 5503, 10, -4 }, { -7827, 10, -4 }, { -27208, 10, -4 }, { -34905, 10, -4 }, { -35491, 10, -4 }, { 12018, 10, -4 }, { -1151, 10, -3 }, { 29598, 10, -4 }, { 25162, 10, -4 }, { 9769, 10, -4 }, { 32743, 10, -4 } }, z { { -3892, 10, -4 }, { -7918, 10, -4 }, { -4877, 10, -4 }, { -6756, 10, -4 }, { 5188, 10, -4 }, { 6655, 10, -4 }, { -1614, 10, -3 }, { -816, 10, -4 }, { 15547, 10, -4 }, { 10658, 10, -4 }, { -11451, 10, -4 }, { -5185, 10, -4 }, { 9627, 10, -4 }, { 10116, 10, -4 }, { 3063, 10, -4 }, { -831, 10, -4 }, { -6192, 10, -4 }, { 4308, 10, -4 }, { -3527, 10, -4 }, { 7742, 10, -4 }, { 3682, 10, -4 }, { 2652, 10, -4 }, { -11654, 10, -4 }, { 18265, 10, -4 }, { 10117, 10, -4 }, { -8134, 10, -4 }, { -16124, 10, -4 }, { 10678, 10, -4 }, { 10049, 10, -4 }, { 20275, 10, -4 }, { 22608, 10, -4 }, { -939, 10, -3 }, { 11537, 10, -4 }, { -17834, 10, -4 }, { 15484, 10, -4 }, { 8718, 10, -4 }, { 7547, 10, -4 }, { 9431, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.01" }, value sval "02C08E4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 137274, 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 { 86917, 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 { "11796584 16 18260271854886683994", "12403259 415 18411707607747245091", "12596602 18 15357705180047443413", "12633257 1 15502380045073841825", "12730499 353 18411707547966083379", "12769317 202 18339913806490494301", "13103583 49 14057008183228058429", "13464514 151 18269281170742266995", "14341114 328 15502381110283955045", "15375358 24 18201157762832075486", "17349148 13 13973692749398669332", "200 152 16056886835635859226", "20567600 254 18259979354343146567", "20645477 70 17560812039164891358", "21033648 29 18271521013155900208", "21279426 13 18339649936426559102", "21521239 73 17846208943528681479", "221357 26 17917989447852162921", "23402655 69 17846777420698836876", "23559900 14 18342463656065834486", "25 1 18339642244092516047", "2838139 119 18131348575167392325", "2916195 48 18411416232828829517", "293599 30 18409730668460135620", "495365 180 17704065214387960586", "59682541 35 18260841414957804553", "59755656 520 18260826007992631079", "633830 44 18343294847347068589" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41208, 10, -2 }, { 1209, 10, -2 }, { 296, 10, -2 }, { 117, 10, -2 }, { 444, 10, -2 }, { 145, 10, -2 }, { -3, 10, -2 }, { -102, 10, -1 }, { -19, 10, -1 }, { 171, 10, -2 }, { 69, 10, -2 }, { 15, 10, -2 }, { 3, 10, -2 }, { 203, 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 { 867666, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.01" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 52, 21, 31, 14, 41, 39, 33, 42, 54, 26, 11, 24, 22, 55, 2, 37, 32, 19, 44, 18, 30, 28, 50, 15, 7, 34, 53, 51, 49, 12, 3, 47, 40, 38, 4, 43, 9, 10, 45, 8, 29, 13, 27, 6, 20, 36, 17, 25, 35, 46, 48, 23, 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 { "32", "1 1.51", "10 -0.57", "11 -0.57", "12 -0.62", "13 -0.9", "14 0.27", "15 0.28", "16 0.28", "17 0.54", "18 0.28", "19 0.11", "2 -0.56", "20 0.04", "21 0.23", "22 0.41", "23 0.47", "3 -0.68", "30 0.36", "31 0.36", "32 0.4", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "37 0.5", "38 0.5", "4 -0.55", "5 -0.77", "6 -0.77", "7 -0.7", "8 0.05", "9 -0.99" } }, { 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 { 5, 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 { "17", "1 13 cation", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "1 9 donor", "3 11 12 23 cation", "3 8 10 20 cation", "3 8 11 19 cation", "4 1 5 6 7 anion", "5 2 14 15 16 17 rings", "5 8 10 19 20 21 rings", "6 11 12 19 21 22 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }