PC-Compounds ::= { { id { id cid 3033821 }, 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, 42 }, element { o, o, n, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 15, 15, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 6, 11, 18, 13, 15, 18, 11, 14, 12, 17, 19, 14, 16, 19, 9, 10, 11, 26, 10, 27, 28, 29, 30, 16, 18, 20, 21, 31, 16, 17, 22, 23, 32, 33, 34, 35, 36, 37, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -42208, 10, -4 }, { -6615, 10, -4 }, { 16629, 10, -4 }, { -26324, 10, -4 }, { 14794, 10, -4 }, { -30066, 10, -4 }, { -2353, 10, -4 }, { -49678, 10, -4 }, { -58909, 10, -4 }, { -48148, 10, -4 }, { -39106, 10, -4 }, { 3485, 10, -4 }, { 17971, 10, -4 }, { -21188, 10, -4 }, { 28549, 10, -4 }, { -6949, 10, -4 }, { 2764, 10, -3 }, { 3708, 10, -4 }, { 10758, 10, -4 }, { 11794, 10, -4 }, { 11345, 10, -4 }, { 41378, 10, -4 }, { 39046, 10, -4 }, { 52804, 10, -4 }, { 51641, 10, -4 }, { -53824, 10, -4 }, { -57725, 10, -4 }, { -6915, 10, -3 }, { -51161, 10, -4 }, { -39766, 10, -4 }, { 28228, 10, -4 }, { 17598, 10, -4 }, { 15967, 10, -4 }, { 14023, 10, -4 }, { 916, 10, -4 }, { 458, 10, -4 }, { 15219, 10, -4 }, { 13521, 10, -4 }, { 43447, 10, -4 }, { 3846, 10, -3 }, { 62652, 10, -4 }, { 60561, 10, -4 } }, y { { 15148, 10, -4 }, { -14114, 10, -4 }, { -13135, 10, -4 }, { 2007, 10, -4 }, { 14692, 10, -4 }, { 21826, 10, -4 }, { 28856, 10, -4 }, { -6757, 10, -4 }, { -12249, 10, -4 }, { -20947, 10, -4 }, { 3578, 10, -4 }, { 696, 10, -3 }, { -27671, 10, -4 }, { 13448, 10, -4 }, { -5015, 10, -4 }, { 15957, 10, -4 }, { 9052, 10, -4 }, { -7434, 10, -4 }, { 27777, 10, -4 }, { -33116, 10, -4 }, { -33806, 10, -4 }, { -10714, 10, -4 }, { 17135, 10, -4 }, { -2671, 10, -4 }, { 11194, 10, -4 }, { -5261, 10, -4 }, { -8976, 10, -4 }, { -14309, 10, -4 }, { -28847, 10, -4 }, { -23498, 10, -4 }, { -3119, 10, -3 }, { 36139, 10, -4 }, { -28049, 10, -4 }, { -43803, 10, -4 }, { -32151, 10, -4 }, { -3284, 10, -3 }, { -29277, 10, -4 }, { -44541, 10, -4 }, { -21322, 10, -4 }, { 27966, 10, -4 }, { -7264, 10, -4 }, { 17377, 10, -4 } }, z { { -3856, 10, -4 }, { -1168, 10, -4 }, { -617, 10, -4 }, { 4901, 10, -4 }, { 354, 10, -4 }, { -5896, 10, -4 }, { 509, 10, -4 }, { 6674, 10, -4 }, { -383, 10, -3 }, { 1981, 10, -4 }, { 2559, 10, -4 }, { -175, 10, -4 }, { -1115, 10, -4 }, { -465, 10, -4 }, { -59, 10, -4 }, { -71, 10, -4 }, { 427, 10, -4 }, { -695, 10, -4 }, { 75, 10, -3 }, { -13964, 10, -4 }, { 11178, 10, -4 }, { 21, 10, -4 }, { 966, 10, -4 }, { 561, 10, -4 }, { 103, 10, -3 }, { 16579, 10, -4 }, { -14088, 10, -4 }, { -961, 10, -4 }, { 8754, 10, -4 }, { -4392, 10, -4 }, { -1042, 10, -4 }, { 1207, 10, -4 }, { -22738, 10, -4 }, { -14954, 10, -4 }, { -14395, 10, -4 }, { 11294, 10, -4 }, { 20374, 10, -4 }, { 11631, 10, -4 }, { -308, 10, -4 }, { 1341, 10, -4 }, { 616, 10, -4 }, { 1448, 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 "002E4ADD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 588779, 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 { 40719, 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 { "10090160 65 18259984889896809350", "10616163 171 18339923701757384805", "108634 29 18260562129233350762", "10906281 52 18189639239879615465", "10967382 1 18411136901394052004", "1100329 8 18196652023625195890", "11135609 12 17750532822303893251", "11421498 54 17203338779486577771", "11488393 25 17630625422338682598", "11578080 2 16952520282907437143", "11963148 33 18335414720621447635", "12293681 25 17897191102743399083", "12596602 18 17203333342379325137", "12839892 36 18337939109292442842", "12969540 37 18048318838700687134", "13140716 1 18123192561205255241", "13402501 40 18334580187253348443", "13862211 1 18410291423817033554", "14223421 5 18122344571484065372", "14787075 74 18408888455316783370", "14790565 3 18339085994372849308", "14863182 85 18338812164242383390", "15196674 1 18410293596849244480", "17349148 13 18040440983557240040", "17492 89 18194118521323593218", "17909252 39 17843984550039001294", "18681886 176 18408884062441472040", "19591789 44 18411417340877416980", "20028762 73 18058729246541220079", "20261772 1 18201717392153460399", "21197605 99 18196659716086534347", "21267235 1 18411426115674918324", "21421861 104 17899417480608073192", "21673915 165 18411701019314989639", "221490 88 18266745688022280271", "22393880 68 18265337209368789206", "23558518 356 18047486525599051952", "23559900 14 17978221665183257922", "338550 245 18264209282189845174", "34934 24 18339074874670221861", "350125 39 18266741461795592461", "392239 28 18410862022922651650", "4280585 95 17619069430597875038", "463206 1 18267868461862902811", "474229 33 18410856594173789650", "5104073 3 18340484474083467984", "59755656 215 18334289873318059111", "9709674 26 18051693239732558173" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47784, 10, -2 }, { 11, 10, 0 }, { 369, 10, -2 }, { 79, 10, -2 }, { 795, 10, -2 }, { 157, 10, -2 }, { -4, 10, -2 }, { 108, 10, -2 }, { 38, 10, -2 }, { -67, 10, -2 }, { -22, 10, -2 }, { 6, 10, -2 }, { 45, 10, -2 }, { 37, 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 { 1062946, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2576, 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, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.02", "10 -0.2", "11 0.39", "12 -0.24", "13 0.3", "14 0.52", "15 0.12", "16 0.23", "17 -0.02", "18 0.71", "19 0.04", "2 -0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.48", "30 0.1", "32 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 0.33", "6 -0.41", "7 -0.57", "8 -0.01", "9 -0.2" } }, { 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 { 36, 10, -1 } }, { 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 2 acceptor", "3 13 20 21 hydrophobe", "3 4 6 14 cation", "3 5 7 19 cation", "5 1 4 6 11 14 rings", "5 5 7 12 16 19 rings", "6 15 17 22 23 24 25 rings", "6 3 5 12 15 17 18 rings" } } }, count { heavy-atom 25, 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 1 } } }