PC-Compounds ::= { { id { id cid 3136298 }, 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 }, element { o, o, o, n, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 14, 31, 14, 18, 7, 11, 26, 6, 7, 8, 20, 9, 10, 21, 14, 22, 12, 23, 24, 11, 13, 12, 25, 15, 27, 16, 28, 17, 29, 17, 18, 30, 19, 32, 33, 34 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 20, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 5, bottom 14, below 22, parity any, 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 }, conformers { { x { { -45599, 10, -4 }, { -38961, 10, -4 }, { 50754, 10, -4 }, { -1297, 10, -3 }, { -20244, 10, -4 }, { -5598, 10, -4 }, { -22505, 10, -4 }, { -23477, 10, -4 }, { 459, 10, -3 }, { -4571, 10, -4 }, { 485, 10, -4 }, { -14287, 10, -4 }, { 18312, 10, -4 }, { -36315, 10, -4 }, { 1023, 10, -3 }, { 27851, 10, -4 }, { 23808, 10, -4 }, { 42002, 10, -4 }, { 46495, 10, -4 }, { -26662, 10, -4 }, { -4452, 10, -4 }, { -21363, 10, -4 }, { -21362, 10, -4 }, { -33954, 10, -4 }, { 3246, 10, -4 }, { -15265, 10, -4 }, { -1525, 10, -3 }, { 21211, 10, -4 }, { 7273, 10, -4 }, { 31021, 10, -4 }, { -54738, 10, -4 }, { 42676, 10, -4 }, { 43235, 10, -4 }, { 57431, 10, -4 } }, y { { -3189, 10, -4 }, { -18129, 10, -4 }, { -8755, 10, -4 }, { -13777, 10, -4 }, { 9056, 10, -4 }, { 13281, 10, -4 }, { -5892, 10, -4 }, { 1445, 10, -3 }, { 2664, 10, -4 }, { 25572, 10, -4 }, { -1021, 10, -3 }, { 26159, 10, -4 }, { 5652, 10, -4 }, { -9911, 10, -4 }, { -19518, 10, -4 }, { -3806, 10, -4 }, { -16359, 10, -4 }, { -521, 10, -4 }, { 13232, 10, -4 }, { 14568, 10, -4 }, { 15812, 10, -4 }, { -8422, 10, -4 }, { 7276, 10, -4 }, { 17539, 10, -4 }, { 32978, 10, -4 }, { -23375, 10, -4 }, { 33984, 10, -4 }, { 1555, 10, -3 }, { -2943, 10, -3 }, { -23899, 10, -4 }, { -5686, 10, -4 }, { 21009, 10, -4 }, { 14884, 10, -4 }, { 1369, 10, -3 } }, z { { -9403, 10, -4 }, { 648, 10, -3 }, { 2546, 10, -4 }, { 127, 10, -3 }, { -4179, 10, -4 }, { -6896, 10, -4 }, { -6259, 10, -4 }, { 9896, 10, -4 }, { -3217, 10, -4 }, { 173, 10, -3 }, { 803, 10, -4 }, { 10894, 10, -4 }, { -3883, 10, -4 }, { -2167, 10, -4 }, { 4743, 10, -4 }, { -169, 10, -4 }, { 4233, 10, -4 }, { -801, 10, -4 }, { -5621, 10, -4 }, { -11241, 10, -4 }, { -17505, 10, -4 }, { -16882, 10, -4 }, { 17889, 10, -4 }, { 10577, 10, -4 }, { 755, 10, -4 }, { 3605, 10, -4 }, { 18276, 10, -4 }, { -7299, 10, -4 }, { 8116, 10, -4 }, { 7271, 10, -4 }, { -6861, 10, -4 }, { 1044, 10, -4 }, { -15922, 10, -4 }, { -5431, 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 "002FDB2A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 56174, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45955, 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 { "10498660 4 18337670819770398084", "108231 29 18338797943610648481", "10906281 52 18270973358324688165", "10967382 1 18265615557878281380", "11112241 14 16768715254884317544", "11680986 33 17977383064154790017", "12788726 201 17914605069615752025", "13027679 85 18339922727079461389", "13032168 30 18408327687196231818", "13140716 1 18122349244044701091", "14178342 30 18122049919705771058", "14787075 74 18191023602291531758", "15196674 1 18407759240059146108", "15442244 35 18049440345082429746", "16945 1 17833831568929737823", "17349148 13 18040433287519210082", "200 152 18410287021486241207", "20449540 30 18335979757690857333", "20510252 161 18342740693470877416", "21029758 11 18341608265424955605", "21267235 1 18408892836168003742", "21501502 16 18267583494681979346", "2297311 6 18272945920565213630", "23236772 104 18336829693195424625", "23388829 49 18409173198964300181", "23402539 116 18201430398265230359", "23557571 272 18131358483751409230", "23558518 356 18192441766001206770", "23559900 14 18268139852245813966", "23566358 27 18122641456714088070", "2871803 45 18335133185434969030", "312423 11 18336273332186403062", "3312278 4 18408319969503958303", "34934 24 18410285917859286487", "474 4 17604437418065958332", "5104073 3 18339921524688845586", "537710 114 18335142041536214212", "7097593 13 17612585631929421994", "9709674 26 18340211778384101438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36842, 10, -2 }, { 803, 10, -2 }, { 247, 10, -2 }, { 89, 10, -2 }, { 501, 10, -2 }, { 92, 10, -2 }, { 5, 10, -2 }, { -174, 10, -2 }, { -71, 10, -2 }, { -96, 10, -2 }, { 65, 10, -2 }, { -39, 10, -2 }, { 2, 10, -1 }, { -74, 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 { 807688, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 2, 27, 17, 11, 4, 24, 20, 10, 14, 8, 5, 13, 26, 3, 15, 18, 25, 6, 21, 23, 9, 19, 7, 16, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.65", "10 -0.29", "11 0.1", "12 -0.29", "13 -0.15", "14 0.66", "15 -0.15", "16 0.09", "17 -0.15", "18 0.42", "19 0.06", "2 -0.57", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.5", "4 -0.87", "6 0.28", "7 0.43", "8 0.14", "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 { 26, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 1 2 14 anion", "5 5 6 8 10 12 rings", "6 4 5 6 7 9 11 rings", "6 9 11 13 15 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }