PC-Compounds ::= { { id { id cid 10358625 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 21, 23, 23, 23 }, aid2 { 8, 10, 16, 23, 13, 33, 17, 34, 18, 35, 22, 39, 22, 9, 13, 15, 17, 11, 14, 18, 22, 14, 20, 21, 19, 24, 16, 25, 19, 26, 27, 20, 28, 29, 30, 31, 32, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 1791, 10, -4 }, { -47656, 10, -4 }, { -2419, 10, -4 }, { -21923, 10, -4 }, { 44796, 10, -4 }, { 16386, 10, -4 }, { 2896, 10, -3 }, { -10629, 10, -4 }, { -20877, 10, -4 }, { 12435, 10, -4 }, { 23292, 10, -4 }, { 23176, 10, -4 }, { -12521, 10, -4 }, { 12378, 10, -4 }, { -3338, 10, -3 }, { -35453, 10, -4 }, { -18843, 10, -4 }, { 3409, 10, -3 }, { -25024, 10, -4 }, { 34031, 10, -4 }, { 23119, 10, -4 }, { 23351, 10, -4 }, { -49081, 10, -4 }, { 4014, 10, -4 }, { -41564, 10, -4 }, { -25336, 10, -4 }, { -8577, 10, -4 }, { -26096, 10, -4 }, { 42486, 10, -4 }, { 27278, 10, -4 }, { 12949, 10, -4 }, { 29044, 10, -4 }, { -564, 10, -3 }, { -30463, 10, -4 }, { 43889, 10, -4 }, { -42588, 10, -4 }, { -47628, 10, -4 }, { -59403, 10, -4 }, { 1645, 10, -3 } }, y { { -1013, 10, -4 }, { -7, 10, -2 }, { -15695, 10, -4 }, { 6539, 10, -4 }, { -8114, 10, -4 }, { -19916, 10, -4 }, { -28139, 10, -4 }, { -913, 10, -4 }, { 658, 10, -3 }, { 3442, 10, -4 }, { -49, 10, -2 }, { 21321, 10, -4 }, { -8333, 10, -4 }, { 16553, 10, -4 }, { 6656, 10, -4 }, { -763, 10, -4 }, { 14576, 10, -4 }, { -131, 10, -4 }, { -8257, 10, -4 }, { 1298, 10, -3 }, { 35343, 10, -4 }, { -18609, 10, -4 }, { -8507, 10, -4 }, { 23163, 10, -4 }, { 12456, 10, -4 }, { 23401, 10, -4 }, { 18229, 10, -4 }, { -14198, 10, -4 }, { 16647, 10, -4 }, { 42088, 10, -4 }, { 3861, 10, -3 }, { 3627, 10, -3 }, { -20144, 10, -4 }, { 2164, 10, -4 }, { -16717, 10, -4 }, { -4857, 10, -4 }, { -19177, 10, -4 }, { -7288, 10, -4 }, { -29162, 10, -4 } }, z { { -11451, 10, -4 }, { 12962, 10, -4 }, { 11613, 10, -4 }, { -34639, 10, -4 }, { 8623, 10, -4 }, { -18113, 10, -4 }, { -1056, 10, -4 }, { -5345, 10, -4 }, { -10879, 10, -4 }, { -4198, 10, -4 }, { -1529, 10, -4 }, { 7998, 10, -4 }, { 6194, 10, -4 }, { 568, 10, -4 }, { -4694, 10, -4 }, { 6933, 10, -4 }, { -23322, 10, -4 }, { 5903, 10, -4 }, { 12378, 10, -4 }, { 10667, 10, -4 }, { 13076, 10, -4 }, { -6508, 10, -4 }, { 24818, 10, -4 }, { -1568, 10, -4 }, { -8889, 10, -4 }, { -23462, 10, -4 }, { -24311, 10, -4 }, { 21393, 10, -4 }, { 16438, 10, -4 }, { 5526, 10, -4 }, { 15497, 10, -4 }, { 22242, 10, -4 }, { 19636, 10, -4 }, { -33062, 10, -4 }, { 4234, 10, -4 }, { 32849, 10, -4 }, { 22815, 10, -4 }, { 28263, 10, -4 }, { -21392, 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 "009E0F6100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 894747, 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 { 55902, 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 { "10165383 225 18120957241244933820", "10366900 7 18335704974277968132", "11582403 64 16601456270419404380", "11640471 11 16773798129455835456", "11725454 13 17393550992678164492", "11796584 16 16880458287161273786", "12236239 1 16630804405018108990", "12553582 1 18129937863516100606", "12633257 1 18410575127755443690", "12716301 132 17096066009827931733", "13009979 54 14563071612135294392", "13134695 92 18197760142995226172", "13140716 1 18199463458157676128", "13538477 17 15626215814690346774", "13583140 156 17969477408205579106", "14866123 147 16754664088991977914", "15295992 7 18263625334400419333", "16752209 62 16008738109565342699", "16945 1 18272075098650250052", "1813 80 16914278173720014606", "18222031 100 17169000031393704475", "18785283 64 18337960115945994752", "19049666 15 18116985594443408060", "20645476 183 15985108530963854645", "21041028 32 18057330487430270216", "21120745 212 16031557743124239140", "21756936 100 17198828798007667384", "23503958 8 16298651803253552120", "23526113 38 18119505670978573492", "23557571 272 17531238440452621981", "23559900 14 17676206823185820246", "238 59 17979595122625633788", "2748010 2 18040702641728790733", "2838139 119 14116087288298758720", "31174 14 18412553101886759443", "3286 77 18338250275404125763", "38570 142 17486513756157133960", "4340502 62 17846509162075337883", "474 4 17988079014427687536", "57527295 17 17831838188682231015", "6049 1 18114461171607022109", "621550 5 18044680636085304405", "7615 1 16988260041512249213", "77492 1 16845277346191693516" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43224, 10, -2 }, { 795, 10, -2 }, { 254, 10, -2 }, { 224, 10, -2 }, { 442, 10, -2 }, { 69, 10, -2 }, { 14, 10, -1 }, { -48, 10, -2 }, { -473, 10, -2 }, { -341, 10, -2 }, { -35, 10, -2 }, { 273, 10, -2 }, { 37, 10, -2 }, { 212, 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 { 938012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2364, 10, -1 } } } } }, 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 { 6, 12, 10, 13, 4, 16, 15, 17, 14, 5, 7, 8, 1, 9, 3, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.17", "10 0.08", "11 0.09", "12 -0.14", "13 0.08", "14 -0.15", "15 -0.15", "16 0.08", "17 0.42", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.14", "22 0.63", "23 0.28", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.53", "33 0.45", "34 0.4", "35 0.45", "39 0.5", "4 -0.68", "5 -0.53", "6 -0.65", "7 -0.57", "8 0.08", "9 -0.14" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 6 7 22 anion", "6 10 11 12 14 18 20 rings", "6 8 9 13 15 16 19 rings" } } }, count { heavy-atom 23, 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 35 } } }