PC-Compounds ::= { { id { id cid 91255 }, 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 }, element { o, o, n, 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, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 7, 13, 10, 14, 5, 22, 23, 5, 6, 15, 16, 8, 17, 7, 9, 10, 18, 19, 20, 11, 21, 12, 12, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 8, below 17, 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 }, conformers { { x { { 71, 10, -3 }, { 26593, 10, -4 }, { -42885, 10, -4 }, { -19799, 10, -4 }, { -28856, 10, -4 }, { -5605, 10, -4 }, { 3949, 10, -4 }, { -27137, 10, -4 }, { -2408, 10, -4 }, { 17015, 10, -4 }, { 10657, 10, -4 }, { 20369, 10, -4 }, { 7704, 10, -4 }, { 39694, 10, -4 }, { -23846, 10, -4 }, { -19962, 10, -4 }, { -26693, 10, -4 }, { -17219, 10, -4 }, { -28508, 10, -4 }, { -34401, 10, -4 }, { -9893, 10, -4 }, { -44403, 10, -4 }, { -48888, 10, -4 }, { 13256, 10, -4 }, { 30299, 10, -4 }, { 16144, 10, -4 }, { 11137, 10, -4 }, { 823, 10, -4 }, { 39836, 10, -4 }, { 4404, 10, -3 }, { 46008, 10, -4 } }, y { { -16648, 10, -4 }, { -8879, 10, -4 }, { 2384, 10, -4 }, { 2317, 10, -4 }, { 1108, 10, -4 }, { 6308, 10, -4 }, { -3406, 10, -4 }, { -12248, 10, -4 }, { 19797, 10, -4 }, { 46, 10, -3 }, { 23664, 10, -4 }, { 13995, 10, -4 }, { -24768, 10, -4 }, { -4084, 10, -4 }, { 9947, 10, -4 }, { -6946, 10, -4 }, { 9228, 10, -4 }, { -13014, 10, -4 }, { -20742, 10, -4 }, { -13261, 10, -4 }, { 27417, 10, -4 }, { 11518, 10, -4 }, { 2044, 10, -4 }, { 34206, 10, -4 }, { 17734, 10, -4 }, { -29725, 10, -4 }, { -19036, 10, -4 }, { -32505, 10, -4 }, { 1846, 10, -4 }, { 1294, 10, -4 }, { -12853, 10, -4 } }, z { { -2021, 10, -4 }, { 3884, 10, -4 }, { 85, 10, -3 }, { -7486, 10, -4 }, { 4906, 10, -4 }, { -4235, 10, -4 }, { -1667, 10, -4 }, { 12143, 10, -4 }, { -3896, 10, -4 }, { 1315, 10, -4 }, { -913, 10, -4 }, { 1693, 10, -4 }, { -11421, 10, -4 }, { 6847, 10, -4 }, { -14296, 10, -4 }, { -13383, 10, -4 }, { 11955, 10, -4 }, { 16692, 10, -4 }, { 5359, 10, -4 }, { 20292, 10, -4 }, { -5878, 10, -4 }, { -3411, 10, -4 }, { 9081, 10, -4 }, { -614, 10, -4 }, { 3938, 10, -4 }, { -6546, 10, -4 }, { -20105, 10, -4 }, { -14954, 10, -4 }, { 16055, 10, -4 }, { -1648, 10, -4 }, { 8619, 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 "0001647700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 474214, 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 { 25376, 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 { "10219947 1 18413107259947141289", "11132069 177 18413102866322380018", "11471102 22 18409737274082835881", "12032990 46 18337110068982384050", "12251169 10 18409730681471631715", "12423570 1 10470286005958709349", "124424 183 17967809444813428099", "13172582 1 18341325669303336734", "14251717 144 18341889701936786999", "14617773 55 17556282201049702503", "15309172 13 18343576343883245070", "15490181 7 17690572204764718333", "161256 15 17984711012817134510", "16945 1 18343866601862172580", "18175812 5 18186519942645142111", "193761 8 17834949046790763420", "20201158 50 18335139761304205747", "20511035 2 18045792435524849583", "20588541 1 18336829688858298127", "20645477 70 18409444813096785639", "20671657 1 18122066665525431628", "20871998 184 18268699524991274668", "20871998 22 18268436728315553470", "21029758 27 18333450937414394092", "21061003 4 18341892957063165080", "21501502 16 18192992853270566351", "2334 1 18123466347826535110", "23463225 33 18408040719104120068", "23526113 38 17829302732575819837", "2748010 2 18266440062919406460", "3250762 1 17549824382849639718", "53812653 11 18343303686584948908", "568465 68 18272656761359416515", "81228 2 17757570559187367017", "8809292 202 18040438797756301955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27139, 10, -2 }, { 543, 10, -2 }, { 23, 10, -1 }, { 95, 10, -2 }, { 19, 10, -1 }, { 3, 10, -2 }, { 2, 10, -2 }, { 71, 10, -2 }, { 187, 10, -2 }, { -87, 10, -2 }, { -55, 10, -2 }, { 2, 10, -1 }, { 35, 10, -2 }, { 34, 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 { 550971, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1595, 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 { 5, 7, 18, 29, 20, 38, 14, 23, 25, 27, 31, 37, 30, 22, 12, 32, 8, 11, 36, 19, 21, 39, 3, 33, 16, 10, 13, 26, 24, 35, 17, 28, 9, 6, 2, 34, 15, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.28", "14 0.28", "2 -0.36", "21 0.15", "22 0.36", "23 0.36", "24 0.15", "25 0.15", "3 -0.99", "4 0.14", "5 0.27", "6 -0.14", "7 0.08", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }