PC-Compounds ::= { { id { id cid 69507 }, 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 { p, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 4, 8, 9, 10, 11, 22, 12, 23, 14, 13, 26, 15, 16, 27, 28, 29, 12, 13, 17, 14, 18, 15, 19, 20, 21, 16, 24, 25 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 11, bottom 15, below 19, parity clockwise, 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 }, conformers { { x { { -42067, 10, -4 }, { 9515, 10, -4 }, { -4541, 10, -4 }, { -27898, 10, -4 }, { 21707, 10, -4 }, { 43356, 10, -4 }, { 50724, 10, -4 }, { -40814, 10, -4 }, { -40859, 10, -4 }, { -54181, 10, -4 }, { 9395, 10, -4 }, { -3939, 10, -4 }, { 22054, 10, -4 }, { -15957, 10, -4 }, { 35286, 10, -4 }, { 3822, 10, -3 }, { 9887, 10, -4 }, { -4818, 10, -4 }, { 22184, 10, -4 }, { -16012, 10, -4 }, { -15792, 10, -4 }, { 3956, 10, -4 }, { -3681, 10, -4 }, { 38568, 10, -4 }, { 30507, 10, -4 }, { 20929, 10, -4 }, { 49987, 10, -4 }, { -48574, 10, -4 }, { -48685, 10, -4 } }, y { { -22, 10, -2 }, { -4083, 10, -4 }, { 9415, 10, -4 }, { 4997, 10, -4 }, { 19967, 10, -4 }, { 5497, 10, -4 }, { -17404, 10, -4 }, { -16412, 10, -4 }, { -6226, 10, -4 }, { 5926, 10, -4 }, { -278, 10, -4 }, { 6629, 10, -4 }, { 7704, 10, -4 }, { -2115, 10, -4 }, { 734, 10, -4 }, { -12152, 10, -4 }, { -9584, 10, -4 }, { 16187, 10, -4 }, { 10246, 10, -4 }, { -4528, 10, -4 }, { -11389, 10, -4 }, { -11998, 10, -4 }, { 985, 10, -4 }, { -10076, 10, -4 }, { -19596, 10, -4 }, { 17837, 10, -4 }, { -19936, 10, -4 }, { -22408, 10, -4 }, { -10011, 10, -4 } }, z { { -58, 10, -3 }, { -14323, 10, -4 }, { 16802, 10, -4 }, { 2336, 10, -4 }, { -4313, 10, -4 }, { -8237, 10, -4 }, { 3223, 10, -4 }, { 7034, 10, -4 }, { -16195, 10, -4 }, { 2953, 10, -4 }, { -595, 10, -4 }, { 2818, 10, -4 }, { 2882, 10, -4 }, { -768, 10, -4 }, { -239, 10, -4 }, { 7202, 10, -4 }, { 5208, 10, -4 }, { -2467, 10, -4 }, { 13536, 10, -4 }, { -1143, 10, -3 }, { 5049, 10, -4 }, { -15287, 10, -4 }, { 21572, 10, -4 }, { 17928, 10, -4 }, { 5106, 10, -4 }, { -13773, 10, -4 }, { -6137, 10, -4 }, { 7198, 10, -4 }, { -20739, 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 "00010F8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -113821, 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 { 66037, 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 { "11132069 177 16559032696756280237", "11401426 45 16988840579741674245", "12916748 109 14562532877312443805", "13167823 11 18333731338169271803", "13690532 89 18410855439022675010", "14252887 29 14189585147204344956", "14911166 2 14562537262568939946", "17834072 33 18041002868864940420", "17834072 8 17530958064755605599", "17862501 102 17989202625285590690", "18186145 218 17385717028338823417", "19784866 240 18336832970830822050", "200 152 18413107251362507704", "20279233 1 16630530635455314125", "20281475 54 18342171228358185375", "20645477 70 18040999518896347418", "20871999 31 13696172711923735752", "22485316 2 18335420196624452707", "22646028 1 18201714063601194215", "23402539 116 18272083890400825629", "23402655 69 16443335460399908005", "23557571 272 18271249318110366189", "23559900 14 18261110811716267176", "26918003 58 18343301453070274387", "4072396 5 17489303044908878567", "42 15 18335422352587317371", "465052 167 18412550907470090998", "4990 188 16660360376894308866", "5104073 3 17489021682202984211", "522135 26 18186802482979574340", "5374978 207 17346875646332120160", "633830 44 16081084909283750375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2803, 10, -1 }, { 1106, 10, -2 }, { 139, 10, -2 }, { 109, 10, -2 }, { 454, 10, -2 }, { 12, 10, -2 }, { -11, 10, -2 }, { 347, 10, -2 }, { -33, 10, -2 }, { -99, 10, -2 }, { 17, 10, -2 }, { 36, 10, -2 }, { 1, 10, -2 }, { -55, 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 { 526476, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1744, 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 "2012.02.08" }, value ivec { 1, 50, 54, 95, 120, 144, 49, 160, 63, 163, 140, 24, 91, 86, 79, 73, 129, 146, 14, 105, 15, 147, 10, 159, 89, 70, 151, 52, 113, 134, 154, 12, 20, 90, 4, 16, 68, 143, 42, 156, 71, 128, 119, 19, 48, 123, 11, 56, 109, 3, 145, 87, 13, 45, 26, 124, 138, 98, 5, 157, 58, 76, 96, 111, 114, 148, 55, 17, 27, 152, 29, 102, 34, 150, 2, 133, 88, 136, 130, 127, 31, 67, 158, 74, 153, 7, 36, 141, 164, 99, 72, 100, 117, 22, 81, 142, 57, 82, 94, 125, 23, 101, 126, 25, 112, 85, 47, 59, 18, 115, 64, 6, 51, 97, 75, 44, 118, 161, 21, 65, 93, 162, 46, 30, 32, 116, 149, 107, 69, 155, 33, 80, 35, 41, 62, 40, 83, 8, 84, 66, 9, 122, 106, 53, 37, 92, 110, 103, 28, 132, 104, 78, 137, 77, 38, 43, 121, 61, 39, 139, 135, 60, 108, 131 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 1.51", "10 -0.7", "11 0.28", "12 0.28", "13 0.34", "14 0.28", "15 0.45", "16 0.34", "2 -0.68", "22 0.4", "23 0.4", "26 0.4", "27 0.4", "28 0.5", "29 0.5", "3 -0.68", "4 -0.55", "5 -0.68", "6 -0.57", "7 -0.68", "8 -0.77", "9 -0.77" } }, { 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 { 7, 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 { "13", "1 10 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }