PC-Compounds ::= { { id { id cid 18871136 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 8, 9, 11, 14, 5, 6, 7, 8, 25, 26, 9, 27, 28, 10, 11, 29, 30, 31, 32, 14, 15, 12, 13, 16, 14, 17, 18, 19, 20, 33, 21, 34, 22, 35, 23, 36, 21, 37, 38, 24, 39, 24, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -357, 10, -2 }, { 14671, 10, -4 }, { 12507, 10, -4 }, { -9889, 10, -4 }, { -16058, 10, -4 }, { -15005, 10, -4 }, { 945, 10, -4 }, { -3122, 10, -3 }, { -30214, 10, -4 }, { 572, 10, -4 }, { 14099, 10, -4 }, { 26485, 10, -4 }, { 25963, 10, -4 }, { 13007, 10, -4 }, { -12317, 10, -4 }, { 38891, 10, -4 }, { 37823, 10, -4 }, { -18524, 10, -4 }, { -18416, 10, -4 }, { 50693, 10, -4 }, { 5016, 10, -3 }, { -30826, 10, -4 }, { -3072, 10, -3 }, { -36925, 10, -4 }, { -12687, 10, -4 }, { -13065, 10, -4 }, { -11937, 10, -4 }, { -10898, 10, -4 }, { -35961, 10, -4 }, { -34651, 10, -4 }, { -33603, 10, -4 }, { -34218, 10, -4 }, { 39581, 10, -4 }, { 37666, 10, -4 }, { -13903, 10, -4 }, { -13708, 10, -4 }, { 603, 10, -2 }, { 59351, 10, -4 }, { -35662, 10, -4 }, { -35472, 10, -4 }, { -46508, 10, -4 } }, y { { -26462, 10, -4 }, { -26585, 10, -4 }, { 26761, 10, -4 }, { -15493, 10, -4 }, { -201, 10, -2 }, { -21932, 10, -4 }, { -7208, 10, -4 }, { -19195, 10, -4 }, { -20956, 10, -4 }, { 6266, 10, -4 }, { -14325, 10, -4 }, { -6357, 10, -4 }, { 7548, 10, -4 }, { 14508, 10, -4 }, { 13149, 10, -4 }, { -12865, 10, -4 }, { 15001, 10, -4 }, { 1629, 10, -3 }, { 1658, 10, -3 }, { -5426, 10, -4 }, { 8491, 10, -4 }, { 22862, 10, -4 }, { 23152, 10, -4 }, { 26293, 10, -4 }, { -14193, 10, -4 }, { -30508, 10, -4 }, { -3246, 10, -3 }, { -17293, 10, -4 }, { -23613, 10, -4 }, { -8822, 10, -4 }, { -10593, 10, -4 }, { -26661, 10, -4 }, { -23711, 10, -4 }, { 25867, 10, -4 }, { 13675, 10, -4 }, { 14205, 10, -4 }, { -10491, 10, -4 }, { 14279, 10, -4 }, { 25301, 10, -4 }, { 25817, 10, -4 }, { 31405, 10, -4 } }, z { { -12, 10, -4 }, { 179, 10, -4 }, { -411, 10, -4 }, { 274, 10, -4 }, { 12714, 10, -4 }, { -11826, 10, -4 }, { 121, 10, -4 }, { 11457, 10, -4 }, { -12012, 10, -4 }, { -45, 10, -4 }, { 121, 10, -4 }, { 71, 10, -4 }, { -72, 10, -4 }, { -201, 10, -4 }, { -69, 10, -4 }, { 173, 10, -4 }, { -106, 10, -4 }, { -12161, 10, -4 }, { 11999, 10, -4 }, { 139, 10, -4 }, { 0, 10, 0 }, { -12185, 10, -4 }, { 11973, 10, -4 }, { -119, 10, -4 }, { 2131, 10, -3 }, { 14436, 10, -4 }, { -11755, 10, -4 }, { -2087, 10, -3 }, { 20277, 10, -4 }, { 107, 10, -2 }, { -13106, 10, -4 }, { -20451, 10, -4 }, { 285, 10, -4 }, { -216, 10, -4 }, { -2165, 10, -3 }, { 21508, 10, -4 }, { 221, 10, -4 }, { -26, 10, -4 }, { -21598, 10, -4 }, { 21367, 10, -4 }, { -138, 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 "011FF36000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824532, 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 { 40619, 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 { "104564 63 18338797926488911823", "10616163 171 18411982459794792526", "10688039 33 18042409208835695411", "10967382 1 18194402178507037380", "1100329 8 17901940847041519738", "11045515 52 18050559939998556351", "11582403 64 16156490366147319373", "11680986 33 18196383528309088334", "12390115 104 18341066198056519888", "12422481 6 18123221011480165779", "12643181 29 18197787596922756438", "12788726 201 18337379552110029747", "13140716 1 18410288074206721144", "13583140 156 16660923275377233392", "14178342 30 18340194255001722136", "14251751 93 18407760322058693056", "15196674 1 18410575089854799528", "16752209 62 18338505443600854738", "16945 1 18050005790427251886", "17138139 8 17769332181916409469", "17357779 13 18265884938053162887", "17492 54 18191566585474738053", "20775438 99 16257516054445680727", "21033648 144 18339630162777151020", "21197605 99 18339940225540818107", "21236236 1 18410292532203464916", "21641784 216 18115881865205441877", "22182313 1 18129679516632421454", "23227448 37 18335984181564837252", "2334 1 18410293653316490720", "23419403 2 17273682363867076225", "23558518 356 18114751545814024760", "23559900 14 18269542987580187752", "23566358 2 18340765953502747679", "238 59 17323202972065934829", "25147074 1 18334011701450624360", "2748010 2 18412265043300086590", "283562 15 18337385066674035667", "3027735 51 18411416228565926667", "335352 9 18194401087849147190", "34934 24 18262518070540595440", "350125 39 18338523065799221552", "352729 6 18271528572240142896", "404807 14 14254060213179388046", "4340502 62 18197512727331323257", "469060 322 16877947139947252519", "474 4 17983014453554007497", "5104073 3 18409721864684482464", "70251023 43 18198332064597888751", "7164475 11 18339360893627594292", "81228 2 18189329242146580249", "8272917 22 17549826586680240877", "9709674 26 18270683065294932726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47132, 10, -2 }, { 824, 10, -2 }, { 363, 10, -2 }, { 111, 10, -2 }, { 784, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 }, { -13, 10, -1 }, { -3, 10, -2 }, { -374, 10, -2 }, { 7, 10, -2 }, { -12, 10, -1 }, { 6, 10, -2 }, { -3, 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 { 1046661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2501, 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, 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 { "33", "1 -0.56", "10 -0.01", "11 0.47", "12 0.09", "13 0.09", "14 0.47", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "5 0.37", "6 0.37", "7 0.11", "8 0.28", "9 0.28" } }, { 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 { 32, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 1 4 5 6 8 9 rings", "6 12 13 16 17 20 21 rings", "6 15 18 19 22 23 24 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 1 } } }