PC-Compounds ::= { { id { id cid 2140 }, 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 }, element { i, i, i, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 12, 14, 15, 16, 29, 16, 17, 18, 10, 17, 21, 11, 18, 22, 12, 15, 12, 14, 14, 15, 16, 19, 20, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, 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, 29 }, conformers { { x { { 23, 10, -4 }, { 30537, 10, -4 }, { -30553, 10, -4 }, { -15, 10, -4 }, { -31, 10, -4 }, { -28996, 10, -4 }, { 28978, 10, -4 }, { -24213, 10, -4 }, { 2423, 10, -3 }, { -12074, 10, -4 }, { 12085, 10, -4 }, { 1, 10, -3 }, { -8, 10, -4 }, { 12077, 10, -4 }, { -12083, 10, -4 }, { -15, 10, -4 }, { -31633, 10, -4 }, { 31652, 10, -4 }, { -4416, 10, -3 }, { 44188, 10, -4 }, { -27282, 10, -4 }, { 2854, 10, -3 }, { -49898, 10, -4 }, { -50357, 10, -4 }, { -41476, 10, -4 }, { 41739, 10, -4 }, { 48981, 10, -4 }, { 51115, 10, -4 }, { -26, 10, -4 } }, y { { 3155, 10, -3 }, { -20605, 10, -4 }, { -20567, 10, -4 }, { -34351, 10, -4 }, { -40056, 10, -4 }, { 17071, 10, -4 }, { 17096, 10, -4 }, { 10595, 10, -4 }, { 10568, 10, -4 }, { 3667, 10, -4 }, { 3653, 10, -4 }, { 10538, 10, -4 }, { -16977, 10, -4 }, { -10105, 10, -4 }, { -10092, 10, -4 }, { -3141, 10, -3 }, { 16651, 10, -4 }, { 16618, 10, -4 }, { 23099, 10, -4 }, { 23054, 10, -4 }, { 12139, 10, -4 }, { 9993, 10, -4 }, { 15856, 10, -4 }, { 26627, 10, -4 }, { 31604, 10, -4 }, { 29674, 10, -4 }, { 28951, 10, -4 }, { 15302, 10, -4 }, { -44029, 10, -4 } }, z { { 9583, 10, -4 }, { 814, 10, -4 }, { 805, 10, -4 }, { -14269, 10, -4 }, { 7733, 10, -4 }, { -16115, 10, -4 }, { -16112, 10, -4 }, { 6027, 10, -4 }, { 6021, 10, -4 }, { 4875, 10, -4 }, { 4876, 10, -4 }, { 6025, 10, -4 }, { 1427, 10, -4 }, { 2576, 10, -4 }, { 2577, 10, -4 }, { -1014, 10, -4 }, { -4141, 10, -4 }, { -415, 10, -3 }, { 1237, 10, -4 }, { 1224, 10, -4 }, { 15606, 10, -4 }, { 15223, 10, -4 }, { 7087, 10, -4 }, { -7052, 10, -4 }, { 7565, 10, -4 }, { 9579, 10, -4 }, { -664, 10, -3 }, { 4613, 10, -4 }, { -15869, 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 "0000085C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109753, 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 { 55879, 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 { "10967382 1 18051692144431703083", "1100329 8 18338796689517556690", "12173636 292 18410011078374926765", "12293681 160 18060702771266155824", "12553582 1 17979627167297708954", "13140716 1 18411137991667042171", "14790565 3 18050584116374818385", "15042514 8 17904206175833310818", "16752209 62 18267292312894440155", "16945 1 18051969509034982226", "18785283 64 18189907426148358361", "19591789 44 18339647853076925931", "19784866 34 18413108338232664721", "20645476 183 18337113461800884724", "20739085 24 18049478965085191793", "20871999 31 18269840989395803084", "21524375 3 18260263092039992273", "2334 1 18412544340053443947", "23419403 2 16469181465306377936", "23557571 272 18056773250258554164", "23558518 356 18260829340597252090", "23559900 14 18272087146513725602", "23566358 2 18342746242700772126", "2748010 2 18412827983993907379", "3060560 45 18194396693665184022", "350125 39 18409174311181572747", "352729 6 18340488863471290322", "394222 165 18114177506376767936", "458136 41 18338527326580683729", "559249 180 18408600384272535056", "59554788 191 18339355267110238166", "7364860 26 18196091032340495880", "81228 2 17835236027609690203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41396, 10, -2 }, { 637, 10, -2 }, { 498, 10, -2 }, { 108, 10, -2 }, { 0, 10, 0 }, { 239, 10, -2 }, { 31, 10, -2 }, { -445, 10, -2 }, { 116, 10, -2 }, { 0, 10, 0 }, { -15, 10, -2 }, { 0, 10, 0 }, { -24, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 798489, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 26, 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, 2, 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 { "23", "1 -0.08", "10 0.12", "11 0.12", "12 0.08", "13 0.09", "14 0.08", "15 0.08", "16 0.63", "17 0.57", "18 0.57", "19 0.06", "2 -0.08", "20 0.06", "21 0.37", "22 0.37", "29 0.5", "3 -0.08", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.55" } }, { 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 { 5, 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 { "11", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 4 5 16 anion", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 20, 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 3 } } }