PC-Compounds ::= { { id { id cid 17758988 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 34, 34, 35, 35, 37, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 12, 16, 26, 38, 36, 39, 9, 15, 40, 13, 16, 41, 10, 14, 9, 10, 12, 11, 16, 18, 19, 17, 14, 22, 23, 20, 21, 28, 29, 24, 42, 25, 43, 30, 44, 31, 45, 32, 46, 33, 47, 26, 48, 26, 49, 30, 31, 37, 34, 50, 35, 51, 52, 53, 33, 54, 55, 36, 56, 36, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 9, rtop 5, rbottom 11, parity same, type planar } }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -19544, 10, -4 }, { 10706, 10, -4 }, { -55492, 10, -4 }, { -31065, 10, -4 }, { 4167, 10, -4 }, { 28445, 10, -4 }, { 1488, 10, -3 }, { -3583, 10, -4 }, { -5336, 10, -4 }, { 9527, 10, -4 }, { -18543, 10, -4 }, { -14483, 10, -4 }, { 34228, 10, -4 }, { 27358, 10, -4 }, { 16315, 10, -4 }, { 16225, 10, -4 }, { -1884, 10, -3 }, { -21546, 10, -4 }, { -27957, 10, -4 }, { 17594, 10, -4 }, { 27176, 10, -4 }, { 46649, 10, -4 }, { 3314, 10, -3 }, { -33962, 10, -4 }, { -40373, 10, -4 }, { -43375, 10, -4 }, { 40593, 10, -4 }, { -23806, 10, -4 }, { -17976, 10, -4 }, { 29732, 10, -4 }, { 39314, 10, -4 }, { 52304, 10, -4 }, { 45559, 10, -4 }, { -27907, 10, -4 }, { -22078, 10, -4 }, { -27043, 10, -4 }, { 53571, 10, -4 }, { -64643, 10, -4 }, { -29929, 10, -4 }, { 1213, 10, -4 }, { 33458, 10, -4 }, { -14372, 10, -4 }, { -25749, 10, -4 }, { 9334, 10, -4 }, { 26301, 10, -4 }, { 51964, 10, -4 }, { 28001, 10, -4 }, { -3625, 10, -3 }, { -47214, 10, -4 }, { -24512, 10, -4 }, { -14331, 10, -4 }, { 30612, 10, -4 }, { 47711, 10, -4 }, { 61961, 10, -4 }, { 49971, 10, -4 }, { -31761, 10, -4 }, { -21175, 10, -4 }, { 58991, 10, -4 }, { 52005, 10, -4 }, { 5984, 10, -3 }, { -6751, 10, -3 }, { -60772, 10, -4 }, { -73745, 10, -4 }, { -33563, 10, -4 }, { -36314, 10, -4 }, { -19491, 10, -4 } }, y { { -1093, 10, -4 }, { 4021, 10, -4 }, { -3865, 10, -3 }, { 57329, 10, -4 }, { -19874, 10, -4 }, { 14082, 10, -4 }, { 9231, 10, -4 }, { -1265, 10, -4 }, { -12982, 10, -4 }, { 5492, 10, -4 }, { -19742, 10, -4 }, { 4994, 10, -4 }, { 18114, 10, -4 }, { 1563, 10, -3 }, { -24998, 10, -4 }, { 776, 10, -3 }, { 18778, 10, -4 }, { -28959, 10, -4 }, { -1688, 10, -3 }, { -29079, 10, -4 }, { -26034, 10, -4 }, { 24492, 10, -4 }, { 19659, 10, -4 }, { -35313, 10, -4 }, { -23234, 10, -4 }, { -32451, 10, -4 }, { -35232, 10, -4 }, { 27135, 10, -4 }, { 23377, 10, -4 }, { -34197, 10, -4 }, { -31151, 10, -4 }, { 28456, 10, -4 }, { 26045, 10, -4 }, { 40093, 10, -4 }, { 36334, 10, -4 }, { 44692, 10, -4 }, { -40702, 10, -4 }, { -35256, 10, -4 }, { 61377, 10, -4 }, { -23425, 10, -4 }, { 15894, 10, -4 }, { -31295, 10, -4 }, { -9715, 10, -4 }, { -28409, 10, -4 }, { -22859, 10, -4 }, { 26404, 10, -4 }, { 17841, 10, -4 }, { -42474, 10, -4 }, { -20543, 10, -4 }, { 23731, 10, -4 }, { 17051, 10, -4 }, { -37324, 10, -4 }, { -31882, 10, -4 }, { 33422, 10, -4 }, { 29135, 10, -4 }, { 46561, 10, -4 }, { 3925, 10, -3 }, { -45814, 10, -4 }, { -48039, 10, -4 }, { -32603, 10, -4 }, { -24695, 10, -4 }, { -38093, 10, -4 }, { -41111, 10, -4 }, { 71687, 10, -4 }, { 55337, 10, -4 }, { 61461, 10, -4 } }, z { { 20501, 10, -4 }, { 26582, 10, -4 }, { -2905, 10, -4 }, { -1539, 10, -4 }, { -10563, 10, -4 }, { 15809, 10, -4 }, { -8275, 10, -4 }, { 3058, 10, -4 }, { -3484, 10, -4 }, { 2934, 10, -4 }, { -3332, 10, -4 }, { 11134, 10, -4 }, { 3737, 10, -4 }, { -8156, 10, -4 }, { -5975, 10, -4 }, { 16331, 10, -4 }, { 7801, 10, -4 }, { 6697, 10, -4 }, { -1322, 10, -3 }, { 7302, 10, -4 }, { -14667, 10, -4 }, { 3711, 10, -4 }, { -20237, 10, -4 }, { 6841, 10, -4 }, { -13078, 10, -4 }, { -3046, 10, -4 }, { 3196, 10, -4 }, { 17803, 10, -4 }, { -534, 10, -3 }, { 11887, 10, -4 }, { -10082, 10, -4 }, { -8394, 10, -4 }, { -20357, 10, -4 }, { 14666, 10, -4 }, { -8478, 10, -4 }, { 1525, 10, -4 }, { 8098, 10, -4 }, { -13313, 10, -4 }, { -15173, 10, -4 }, { -19607, 10, -4 }, { 24456, 10, -4 }, { 14515, 10, -4 }, { -21095, 10, -4 }, { 14316, 10, -4 }, { -25027, 10, -4 }, { 12993, 10, -4 }, { -29644, 10, -4 }, { 14687, 10, -4 }, { -21054, 10, -4 }, { 281, 10, -2 }, { -13385, 10, -4 }, { 22258, 10, -4 }, { -16943, 10, -4 }, { -8512, 10, -4 }, { -29789, 10, -4 }, { 22501, 10, -4 }, { -18886, 10, -4 }, { 69, 10, -4 }, { 16079, 10, -4 }, { 11959, 10, -4 }, { -12865, 10, -4 }, { -23159, 10, -4 }, { -1165, 10, -3 }, { -15796, 10, -4 }, { -21709, 10, -4 }, { -1849, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "010EFB0C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1632335, 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 { 66006, 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 { "10006869 2 18343033177087279011", "10190108 129 17980792585494093699", "10190206 1 18192731140171926628", "102385 1 18411139091489737030", "10675989 125 18051699033622666316", "10940486 97 18120659033106688764", "1100329 8 18123756353114976994", "11421498 54 18266175217570353442", "11445158 3 17475280861509393688", "11578080 2 18187358839752528471", "12058002 1 17387151933851883382", "12788726 201 18263354965955526072", "133893 2 18334016094991730370", "13617811 41 18123470746205615444", "13911987 19 17757003563464300894", "14400156 413 18264753524220540151", "14725015 67 18055069020088716072", "14955137 171 17691977372209193811", "15198563 99 18267311005078299669", "15219462 58 18056729179388003576", "15439362 3 18122904231867811820", "15664445 248 18051697938542954253", "18365409 1 17697575729378642861", "20600515 1 17839745859852149158", "22311459 1 17977946019052700639", "23558518 356 18336826394587051979", "266924 87 18339645636974066878", "283562 15 18267876162312022640", "3178227 256 17763193440699704225", "3388396 114 18266188403367814014", "340366 18 18049728416928310624", "4066623 53 18268972260073652359", "469060 322 18122924267493966129", "57527306 92 17682100412033334088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76418, 10, -2 }, { 107, 10, -1 }, { 878, 10, -2 }, { 187, 10, -2 }, { 63, 10, -2 }, { 58, 10, -1 }, { 27, 10, -2 }, { -565, 10, -2 }, { -305, 10, -2 }, { -725, 10, -2 }, { -171, 10, -2 }, { 34, 10, -2 }, { 76, 10, -2 }, { -26, 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 { 168986, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4076, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 4, 70, 57, 72, 24, 17, 56, 15, 25, 69, 16, 75, 47, 11, 43, 73, 5, 10, 63, 54, 49, 38, 36, 18, 48, 39, 68, 50, 60, 13, 61, 31, 28, 26, 35, 32, 20, 51, 59, 80, 14, 41, 62, 34, 9, 12, 66, 77, 64, 19, 78, 67, 45, 6, 65, 27, 7, 58, 53, 79, 42, 76, 74, 22, 52, 40, 21, 37, 3, 55, 33, 71, 8, 30, 44, 2, 29, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.57", "10 0.44", "11 0.03", "12 0.47", "13 0.12", "14 0.18", "15 0.1", "16 0.63", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 0.14", "38 0.28", "39 0.28", "4 -0.36", "40 0.4", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.6", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.63", "8 0.03", "9 0.07" } }, { 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 { 8, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 11 18 19 24 25 26 rings", "6 13 14 22 23 32 33 rings", "6 15 20 21 27 30 31 rings", "6 17 28 29 34 35 36 rings", "6 6 7 10 13 14 16 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }