PC-Compounds ::= { { id { id cid 65059981 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 13, 12, 34, 12, 6, 7, 10, 8, 14, 8, 9, 19, 11, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 14, 15, 16, 17, 30, 18, 31, 18, 32, 33 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 11, bottom 12, below 20, 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, 32, 33, 34 }, conformers { { x { { 7892, 10, -4 }, { -2782, 10, -3 }, { -34159, 10, -4 }, { -22034, 10, -4 }, { 10307, 10, -4 }, { -11261, 10, -4 }, { -21497, 10, -4 }, { 2201, 10, -4 }, { -12677, 10, -4 }, { -34965, 10, -4 }, { -28206, 10, -4 }, { -2857, 10, -3 }, { 22621, 10, -4 }, { 22063, 10, -4 }, { 33859, 10, -4 }, { 3316, 10, -3 }, { 44705, 10, -4 }, { 44381, 10, -4 }, { -12593, 10, -4 }, { -11324, 10, -4 }, { -13629, 10, -4 }, { -3795, 10, -4 }, { -21216, 10, -4 }, { -43367, 10, -4 }, { -36521, 10, -4 }, { -36296, 10, -4 }, { -24421, 10, -4 }, { -26132, 10, -4 }, { -39138, 10, -4 }, { 34182, 10, -4 }, { 33014, 10, -4 }, { 53503, 10, -4 }, { 52911, 10, -4 }, { -323, 10, -2 } }, y { { -5926, 10, -4 }, { 28209, 10, -4 }, { 14346, 10, -4 }, { -7027, 10, -4 }, { -7604, 10, -4 }, { -16012, 10, -4 }, { 557, 10, -3 }, { -10049, 10, -4 }, { -29521, 10, -4 }, { -13518, 10, -4 }, { 3939, 10, -4 }, { 16097, 10, -4 }, { -293, 10, -4 }, { -2007, 10, -4 }, { 5243, 10, -4 }, { 197, 10, -3 }, { 9094, 10, -4 }, { 7489, 10, -4 }, { -18337, 10, -4 }, { 9417, 10, -4 }, { -28277, 10, -4 }, { -35725, 10, -4 }, { -3536, 10, -3 }, { -6607, 10, -4 }, { -20993, 10, -4 }, { -18566, 10, -4 }, { -4508, 10, -4 }, { 1284, 10, -3 }, { 3365, 10, -4 }, { 6527, 10, -4 }, { 76, 10, -3 }, { 13401, 10, -4 }, { 10542, 10, -4 }, { 35214, 10, -4 } }, z { { 14683, 10, -4 }, { -2768, 10, -4 }, { 14081, 10, -4 }, { 2377, 10, -4 }, { -10941, 10, -4 }, { -232, 10, -3 }, { -4919, 10, -4 }, { -91, 10, -3 }, { 5029, 10, -4 }, { 701, 10, -4 }, { -1849, 10, -3 }, { 3349, 10, -4 }, { 7709, 10, -4 }, { -6156, 10, -4 }, { 1405, 10, -3 }, { -13925, 10, -4 }, { 613, 10, -3 }, { -7678, 10, -4 }, { -12975, 10, -4 }, { -6183, 10, -4 }, { 15882, 10, -4 }, { 3291, 10, -4 }, { 1431, 10, -4 }, { 2091, 10, -4 }, { 857, 10, -3 }, { -8946, 10, -4 }, { -2432, 10, -3 }, { -24576, 10, -4 }, { -17971, 10, -4 }, { 24826, 10, -4 }, { -2472, 10, -3 }, { 10839, 10, -4 }, { -13677, 10, -4 }, { 2438, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E0BC8D00000011" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 437788, 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 { 3565, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18341324492620051829", "10646746 165 18342738524987289392", "11615756 256 18272096045079541752", "11640471 11 17895464856444008872", "11725454 13 16985708101258241530", "12173636 292 18410857616623809229", "12236239 1 17458619068539224050", "12491281 212 18186804690439757914", "12670546 56 18334564764120493674", "13583140 156 17986935527357807194", "13764800 53 18411426089873466305", "13965767 371 17680142984661506837", "14123260 362 18335138687156316764", "14739800 52 18119235415206390480", "15775835 57 17894628141017174349", "16945 1 18337953501363847846", "1741750 31 18410575076205292618", "18186145 218 16487256590775195526", "19862831 5 13973963186077216556", "200 152 15647329805625514259", "20112054 60 18412539933527546959", "20510252 161 18411982481438408179", "20645477 56 18342184379226143018", "20645477 70 14635690013443982266", "21524375 3 18269270171389141671", "21639500 275 15482381075674201762", "21713013 43 15266762417055645037", "22182937 141 18202292381185283225", "2306618 200 17822561789962884423", "23402539 116 18340196518365246911", "23402655 69 16128666245111549872", "23493267 7 18342178882069177842", "23557571 272 18198901611594423487", "23559900 14 18059581244373997926", "25 1 17845943904964329755", "3268164 11 18130497617586287045", "4028521 119 17988359269739434137", "5281201 14 17846508053762506276", "6049 1 17916873559386908802", "6442390 28 18270698484602377059", "77492 1 17458898336203282042", "7808743 9 18409737226881140368", "81228 2 18263648544503861787", "9882013 296 13407093516963850860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35258, 10, -2 }, { 801, 10, -2 }, { 219, 10, -2 }, { 147, 10, -2 }, { 476, 10, -2 }, { 16, 10, -2 }, { 7, 10, -2 }, { -348, 10, -2 }, { 1, 10, -1 }, { -285, 10, -2 }, { -3, 10, -1 }, { 32, 10, -2 }, { -23, 10, -2 }, { -13, 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 { 733559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 17, 96, 123, 14, 161, 103, 66, 70, 134, 49, 33, 80, 47, 102, 141, 133, 95, 93, 89, 15, 153, 55, 145, 105, 67, 38, 16, 149, 120, 46, 150, 69, 136, 73, 86, 144, 83, 148, 64, 155, 142, 81, 128, 152, 58, 50, 156, 146, 75, 157, 82, 60, 129, 34, 108, 94, 117, 116, 138, 56, 30, 11, 135, 131, 119, 160, 112, 2, 72, 10, 99, 65, 122, 51, 113, 43, 154, 106, 124, 118, 53, 92, 79, 109, 137, 68, 6, 158, 91, 57, 32, 54, 85, 18, 21, 162, 126, 63, 110, 42, 84, 159, 97, 143, 27, 40, 20, 12, 61, 87, 29, 114, 104, 23, 151, 45, 125, 76, 44, 147, 1, 59, 132, 26, 100, 3, 88, 13, 140, 4, 107, 5, 130, 7, 19, 127, 8, 52, 121, 101, 115, 24, 37, 25, 22, 9, 41, 31, 28, 98, 62, 48, 36, 35, 139, 78, 39, 71, 90, 77, 74, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "10 0.27", "12 0.66", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.81", "5 -0.57", "6 0.45", "7 0.33", "8 0.2" } }, { 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 { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 12 anion", "5 1 5 8 13 14 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }