PC-Compounds ::= { { id { id cid 2745567 }, 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 }, element { cl, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 3, 9, 7, 5, 8, 25, 17, 7, 8, 9, 10, 11, 12, 13, 14, 17, 19, 20, 21, 22, 15, 23, 16, 24, 18, 26, 18, 27, 28 }, order { single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 52931, 10, -4 }, { -1905, 10, -3 }, { -5208, 10, -4 }, { -837, 10, -3 }, { -12649, 10, -4 }, { -14782, 10, -4 }, { -2861, 10, -4 }, { -16775, 10, -4 }, { -24638, 10, -4 }, { 10617, 10, -4 }, { -27282, 10, -4 }, { -39328, 10, -4 }, { 17033, 10, -4 }, { 17288, 10, -4 }, { 30118, 10, -4 }, { 30374, 10, -4 }, { -24207, 10, -4 }, { 36789, 10, -4 }, { -35934, 10, -4 }, { -42958, 10, -4 }, { -43571, 10, -4 }, { -43196, 10, -4 }, { 11971, 10, -4 }, { 12425, 10, -4 }, { 384, 10, -4 }, { 34992, 10, -4 }, { 35446, 10, -4 }, { -29895, 10, -4 } }, y { { -8083, 10, -4 }, { 26867, 10, -4 }, { 2565, 10, -3 }, { -18922, 10, -4 }, { -31561, 10, -4 }, { 4987, 10, -4 }, { 12479, 10, -4 }, { -954, 10, -3 }, { 14495, 10, -4 }, { 7526, 10, -4 }, { -16551, 10, -4 }, { 14021, 10, -4 }, { 5302, 10, -4 }, { 4926, 10, -4 }, { 476, 10, -4 }, { 101, 10, -4 }, { -3005, 10, -3 }, { -2124, 10, -4 }, { -12649, 10, -4 }, { 6537, 10, -4 }, { 23676, 10, -4 }, { 11562, 10, -4 }, { 7269, 10, -4 }, { 6597, 10, -4 }, { -17471, 10, -4 }, { -1214, 10, -4 }, { -1886, 10, -4 }, { -38848, 10, -4 } }, z { { -77, 10, -3 }, { 525, 10, -4 }, { 357, 10, -4 }, { 5211, 10, -4 }, { 3616, 10, -4 }, { 152, 10, -4 }, { 136, 10, -4 }, { -43, 10, -4 }, { 401, 10, -4 }, { -83, 10, -4 }, { -5457, 10, -4 }, { 546, 10, -4 }, { -12266, 10, -4 }, { 1189, 10, -3 }, { -12478, 10, -4 }, { 11676, 10, -4 }, { -2908, 10, -4 }, { -506, 10, -4 }, { -10616, 10, -4 }, { 7657, 10, -4 }, { 3491, 10, -4 }, { -9389, 10, -4 }, { -21688, 10, -4 }, { 21472, 10, -4 }, { 10076, 10, -4 }, { -22046, 10, -4 }, { 21083, 10, -4 }, { -5552, 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 "0029E4DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 305727, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10366900 7 17775000159672171332", "10616163 171 18411139134703745190", "11322862 65 18339646646455048351", "11582403 64 16260312863712125056", "116883 192 18126282180542728215", "12202030 40 17560263378256303990", "12236239 1 17676774180160919084", "12363563 72 18124595533394473910", "12500047 106 18339356349778944220", "12553582 1 18121790692185419263", "13140716 1 18341055223860996089", "13538477 17 18260550030331089420", "14115302 16 18409454661172251076", "14790565 3 18339372842396384561", "15042514 8 18408892845285186299", "15207287 21 17917146096125330429", "15279307 12 18115025199802995578", "15279308 132 18270679757843177440", "15309172 13 18266470814853538929", "16752209 62 18335408098028828771", "16945 1 18411699855168031253", "17804303 29 18342175570264134144", "19591789 44 18123754145380402619", "20028762 73 18129949000788734087", "20510252 161 18127974109272700921", "20600515 1 18271534112901851532", "20645476 183 17967818215004738609", "20645477 70 17114375400083185303", "20681677 155 18335703815111604072", "20871998 22 17980198904917351755", "20871999 31 18409451426818913884", "21452121 199 17978219792424315116", "21634736 98 18115311227682182756", "21731516 1 18047764972354579203", "23184049 29 18194115454737334713", "232386 152 18337111262756426292", "23402539 116 18342167817890746437", "23419403 2 17202468078194052531", "23526113 38 17488746662466861510", "23557571 272 18271247239488262432", "23559900 14 18342735205299329440", "23598291 2 17822581585388050060", "23728640 28 18409169887375846547", "257057 1 17980757461177439919", "2748010 2 18196362852431327989", "43471831 8 18120938296196470977", "465052 167 17824008764830035545", "568465 68 17203333338189975742", "7364860 26 17403454070798024529", "77492 1 17676487241943454008", "81228 2 18340204206314027961", "8809292 202 18343582928147146736", "90525 40 18042688303730643465", "9709674 26 18199740496143012808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35149, 10, -2 }, { 726, 10, -2 }, { 299, 10, -2 }, { 98, 10, -2 }, { 712, 10, -2 }, { 147, 10, -2 }, { 4, 10, -2 }, { 119, 10, -2 }, { 34, 10, -2 }, { -391, 10, -2 }, { -9, 10, -2 }, { 74, 10, -2 }, { -1, 10, -2 }, { -14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 767218, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1931, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 0.05", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 0.18", "19 0.15", "2 -0.02", "23 0.15", "24 0.15", "25 0.27", "26 0.15", "27 0.15", "28 0.15", "3 -0.41", "4 0.3", "5 -0.71", "7 0.23", "8 -0.15", "9 -0.04" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 2 3 6 7 9 rings", "5 4 5 8 11 17 rings", "6 10 13 14 15 16 18 rings" } } }, count { heavy-atom 18, 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 2 } } }