PC-Compounds ::= { { id { id cid 4072379 }, 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, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 21, 22, 40, 26, 41, 6, 7, 27, 10, 11, 21, 36, 8, 9, 10, 12, 11, 13, 14, 15, 16, 28, 17, 29, 18, 30, 19, 31, 18, 32, 19, 33, 34, 35, 21, 22, 23, 24, 25, 37, 26, 38, 26, 39 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 { { -20157, 10, -4 }, { -44095, 10, -4 }, { -64844, 10, -4 }, { 4315, 10, -4 }, { 40826, 10, -4 }, { -7112, 10, -4 }, { 16696, 10, -4 }, { 20284, 10, -4 }, { 25184, 10, -4 }, { 32613, 10, -4 }, { 37321, 10, -4 }, { 11948, 10, -4 }, { 21831, 10, -4 }, { 36242, 10, -4 }, { 45815, 10, -4 }, { 15808, 10, -4 }, { 30498, 10, -4 }, { 27981, 10, -4 }, { 42515, 10, -4 }, { -31278, 10, -4 }, { -1905, 10, -3 }, { -43152, 10, -4 }, { -30277, 10, -4 }, { -54513, 10, -4 }, { -41639, 10, -4 }, { -53757, 10, -4 }, { 4274, 10, -4 }, { 2425, 10, -4 }, { 125, 10, -2 }, { 45733, 10, -4 }, { 55288, 10, -4 }, { 9367, 10, -4 }, { 27878, 10, -4 }, { 31092, 10, -4 }, { 49348, 10, -4 }, { -6142, 10, -4 }, { -21104, 10, -4 }, { -63932, 10, -4 }, { -41009, 10, -4 }, { -35337, 10, -4 }, { -72317, 10, -4 } }, y { { -4959, 10, -4 }, { -14743, 10, -4 }, { 4062, 10, -4 }, { -4966, 10, -4 }, { 4998, 10, -4 }, { -3143, 10, -4 }, { -1586, 10, -4 }, { 11856, 10, -4 }, { -11733, 10, -4 }, { 14732, 10, -4 }, { -7934, 10, -4 }, { 22257, 10, -4 }, { -25323, 10, -4 }, { 28097, 10, -4 }, { -1799, 10, -3 }, { 35535, 10, -4 }, { -35184, 10, -4 }, { 38458, 10, -4 }, { -31505, 10, -4 }, { -1428, 10, -4 }, { -3296, 10, -4 }, { -7257, 10, -4 }, { 6179, 10, -4 }, { -5402, 10, -4 }, { 8033, 10, -4 }, { 2243, 10, -4 }, { -13177, 10, -4 }, { 20388, 10, -4 }, { -28635, 10, -4 }, { 30645, 10, -4 }, { -15364, 10, -4 }, { 4355, 10, -3 }, { -45673, 10, -4 }, { 48786, 10, -4 }, { -3912, 10, -3 }, { -2549, 10, -4 }, { 11088, 10, -4 }, { -9938, 10, -4 }, { 14054, 10, -4 }, { -16123, 10, -4 }, { -635, 10, -4 } }, z { { -23028, 10, -4 }, { -17952, 10, -4 }, { 20597, 10, -4 }, { -11031, 10, -4 }, { 6985, 10, -4 }, { -3964, 10, -4 }, { -4923, 10, -4 }, { -35, 10, -2 }, { -386, 10, -4 }, { 2597, 10, -4 }, { 559, 10, -3 }, { -7966, 10, -4 }, { -1684, 10, -4 }, { 4042, 10, -4 }, { 10127, 10, -4 }, { -6401, 10, -4 }, { 2934, 10, -4 }, { -384, 10, -4 }, { 8851, 10, -4 }, { -2671, 10, -4 }, { -10907, 10, -4 }, { -6603, 10, -4 }, { 8808, 10, -4 }, { 1273, 10, -4 }, { 16682, 10, -4 }, { 12915, 10, -4 }, { -16983, 10, -4 }, { -1285, 10, -3 }, { -6153, 10, -4 }, { 8724, 10, -4 }, { 14802, 10, -4 }, { -9887, 10, -4 }, { 1941, 10, -4 }, { 878, 10, -4 }, { 12494, 10, -4 }, { 6114, 10, -4 }, { 11898, 10, -4 }, { -1718, 10, -4 }, { 25705, 10, -4 }, { -21887, 10, -4 }, { 16509, 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 "003E23BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1025863, 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 { 52424, 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 { "11049842 53 16916804958408436543", "114674 6 18040154002738619610", "11545043 162 17168142308986166125", "12107183 9 18125164836242556953", "12236239 1 17917710236164325004", "12422481 6 17986397676792297721", "12553582 1 18338790101533616254", "12616971 3 18343303661152819883", "12633257 1 18408885131112862115", "13140716 1 18121209046835165132", "13533116 47 18333739022324466555", "13583140 156 18262231119660060671", "13785724 45 18054520101228902870", "13911852 28 18119523241706307282", "14341114 328 18060139855845921683", "14739800 52 17345458470122623464", "14790565 3 18191866932828670260", "14849402 71 18339081596764110416", "14950920 106 18265073413252819075", "15142526 21 17838331140052579376", "15250474 111 18201428238261099599", "15475509 8 18059310798862630940", "15475509 84 18128819646736597400", "15842332 3 17987785436333292407", "15950262 2 15839284835274158720", "16992787 43 18409459090190479004", "17818456 19 17632302211766390913", "1813 80 18269561533470238902", "19377110 9 18059016215424413579", "20511986 3 17988914609264027641", "20642791 268 18202274793362361620", "20715895 44 17842005386491809721", "20739085 24 18342459188793665398", "21033648 29 17313653936990696357", "21049683 271 18187093836802981620", "21065198 48 18273213127618635071", "21065201 7 16009295523021226263", "21344244 78 18272360941192086992", "21421861 104 18343026575200357424", "23845131 108 17974844287664190842", "24771293 8 18200580498227378264", "25147074 1 17988354966740918431", "3178227 256 18261114114994841936", "341906 21 16415481549713878795", "3421961 26 18335698321753434816", "3633792 109 18337092511852729239", "3737641 26 17979072687542645206", "38570 142 18125177158430259372", "474 4 18267301113256231060", "5104073 3 18340218466133114691", "67856867 119 18343578577397945545", "6823239 73 15791740714820526173", "86090 222 17241063015209875595", "9841814 1 18337962203257668790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50252, 10, -2 }, { 1258, 10, -2 }, { 396, 10, -2 }, { 147, 10, -2 }, { 1796, 10, -2 }, { 161, 10, -2 }, { 1, 10, -1 }, { -349, 10, -2 }, { -558, 10, -2 }, { -808, 10, -2 }, { -8, 10, -2 }, { 221, 10, -2 }, { -17, 10, -2 }, { -17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1133531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2625, 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 "2010.05.05" }, value ivec { 1, 11, 9, 13, 16, 14, 5, 8, 7, 15, 12, 4, 17, 10, 2, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.31", "11 0.31", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.09", "21 0.54", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.4", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.45", "41 0.45", "5 -0.62", "6 -0.41", "7 0.1" } }, { 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 { 4, 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 20 22 23 24 25 26 rings", "6 5 7 8 9 10 11 rings", "6 8 10 12 14 16 18 rings", "6 9 11 13 15 17 19 rings" } } }, count { heavy-atom 26, 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 42 } } }