PC-Compounds ::= { { id { id cid 40437645 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { cl, s, o, o, n, n, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 28, 9, 10, 7, 22, 13, 12, 13, 35, 10, 11, 13, 21, 31, 10, 14, 15, 11, 16, 20, 18, 19, 18, 32, 19, 33, 17, 34, 23, 26, 36, 37, 23, 38, 39, 40, 41, 24, 27, 42, 25, 43, 28, 30, 44, 45, 46, 29, 47, 29, 48, 49, 50, 51 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 21, bottom 13, below 31, parity counterclockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -91304, 10, -4 }, { 49443, 10, -4 }, { -48263, 10, -4 }, { -23401, 10, -4 }, { -14699, 10, -4 }, { 46614, 10, -4 }, { -38473, 10, -4 }, { 26116, 10, -4 }, { 63457, 10, -4 }, { 40197, 10, -4 }, { 59968, 10, -4 }, { -1093, 10, -4 }, { -24797, 10, -4 }, { 21106, 10, -4 }, { 1752, 10, -3 }, { 76592, 10, -4 }, { 86325, 10, -4 }, { 7502, 10, -4 }, { 3915, 10, -4 }, { 69999, 10, -4 }, { -3865, 10, -3 }, { -58229, 10, -4 }, { 83094, 10, -4 }, { -55046, 10, -4 }, { -65182, 10, -4 }, { 100373, 10, -4 }, { -71549, 10, -4 }, { -78501, 10, -4 }, { -81685, 10, -4 }, { -61351, 10, -4 }, { -40497, 10, -4 }, { 27281, 10, -4 }, { 21194, 10, -4 }, { 79072, 10, -4 }, { -17537, 10, -4 }, { 3736, 10, -4 }, { -2101, 10, -4 }, { 67583, 10, -4 }, { -3188, 10, -3 }, { -48758, 10, -4 }, { -35771, 10, -4 }, { 90707, 10, -4 }, { -44661, 10, -4 }, { 107529, 10, -4 }, { 102756, 10, -4 }, { 101829, 10, -4 }, { -74082, 10, -4 }, { -92014, 10, -4 }, { -50505, 10, -4 }, { -64555, 10, -4 }, { -65846, 10, -4 } }, y { { 2479, 10, -3 }, { 248, 10, -4 }, { -12758, 10, -4 }, { -6449, 10, -4 }, { -12909, 10, -4 }, { 304, 10, -4 }, { -15429, 10, -4 }, { -4302, 10, -4 }, { 3433, 10, -4 }, { -133, 10, -3 }, { 3044, 10, -4 }, { -10035, 10, -4 }, { -10978, 10, -4 }, { -9876, 10, -4 }, { -1594, 10, -4 }, { 6085, 10, -4 }, { 838, 10, -3 }, { -12742, 10, -4 }, { -4461, 10, -4 }, { 5398, 10, -4 }, { -30267, 10, -4 }, { -3943, 10, -4 }, { 8045, 10, -4 }, { 9158, 10, -4 }, { 1812, 10, -3 }, { 11227, 10, -4 }, { -8081, 10, -4 }, { 13981, 10, -4 }, { 88, 10, -3 }, { 32064, 10, -4 }, { -9867, 10, -4 }, { -12473, 10, -4 }, { 2784, 10, -4 }, { 6357, 10, -4 }, { -16708, 10, -4 }, { -17141, 10, -4 }, { -2057, 10, -4 }, { 5166, 10, -4 }, { -328, 10, -2 }, { -33429, 10, -4 }, { -36241, 10, -4 }, { 9858, 10, -4 }, { 12378, 10, -4 }, { 7495, 10, -4 }, { 6316, 10, -4 }, { 22012, 10, -4 }, { -18276, 10, -4 }, { -2502, 10, -4 }, { 33569, 10, -4 }, { 34294, 10, -4 }, { 39289, 10, -4 } }, z { { 5809, 10, -4 }, { 15695, 10, -4 }, { -8452, 10, -4 }, { -14978, 10, -4 }, { 5901, 10, -4 }, { -9941, 10, -4 }, { 1463, 10, -4 }, { 2547, 10, -4 }, { 6167, 10, -4 }, { 1392, 10, -4 }, { -7367, 10, -4 }, { 4783, 10, -4 }, { -3652, 10, -4 }, { 14312, 10, -4 }, { -8099, 10, -4 }, { 10368, 10, -4 }, { 613, 10, -4 }, { 15431, 10, -4 }, { -6982, 10, -4 }, { -17019, 10, -4 }, { 4823, 10, -4 }, { -5115, 10, -4 }, { -12908, 10, -4 }, { -1534, 10, -4 }, { 1858, 10, -4 }, { 4785, 10, -4 }, { -5301, 10, -4 }, { 1671, 10, -4 }, { -1908, 10, -4 }, { 5638, 10, -4 }, { 10724, 10, -4 }, { 22855, 10, -4 }, { -1735, 10, -3 }, { 2094, 10, -3 }, { 14901, 10, -4 }, { 24633, 10, -4 }, { -15633, 10, -4 }, { -27608, 10, -4 }, { 1303, 10, -3 }, { 7625, 10, -4 }, { -3904, 10, -4 }, { -20457, 10, -4 }, { -1494, 10, -4 }, { -2622, 10, -4 }, { 14282, 10, -4 }, { 5954, 10, -4 }, { -8077, 10, -4 }, { -2102, 10, -4 }, { 526, 10, -3 }, { 15868, 10, -4 }, { -1254, 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 "0269078D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91394, 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 { 40678, 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 { "10 15 15357696392132483150", "10076449 9 14692572113123709585", "10190206 1 17417819405084362697", "10299344 5 17603863429613932798", "10369192 42 18201434758389966853", "10391435 84 15051722127961314678", "10533779 47 15502365696374356640", "106641 1 12396300370432231654", "10951579 204 18198362675104374540", "10952577 141 15193899831279693769", "11181472 205 18343024346518181664", "11315181 36 18040433318074675883", "11411753 29 18056196010922312763", "11411753 3 16198719515357364427", "11456790 92 16081077191840040652", "12082328 90 18412543236632380271", "12089408 11 18187079577142585446", "12539765 74 18261401066044611014", "12838863 1 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12685089281453402719", "9962374 69 11095877173282812258", "9980921 7 18261669274505765029" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6014, 10, -1 }, { 3407, 10, -2 }, { 221, 10, -2 }, { 131, 10, -2 }, { 118, 10, -1 }, { 47, 10, -2 }, { 0, 10, 0 }, { 2274, 10, -2 }, { -114, 10, -2 }, { -639, 10, -2 }, { 55, 10, -2 }, { 195, 10, -2 }, { -8, 10, -2 }, { -148, 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 { 1293171, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3347, 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, 155, 84, 141, 134, 82, 122, 48, 140, 172, 144, 116, 5, 147, 129, 138, 151, 146, 24, 117, 60, 170, 59, 63, 56, 100, 30, 148, 77, 126, 136, 88, 12, 104, 169, 154, 119, 97, 45, 89, 149, 107, 14, 4, 143, 167, 142, 110, 46, 118, 37, 120, 108, 72, 109, 106, 132, 42, 94, 92, 69, 83, 29, 103, 47, 76, 99, 130, 105, 81, 64, 52, 87, 78, 44, 124, 28, 128, 150, 85, 123, 135, 50, 96, 31, 158, 11, 131, 165, 23, 68, 2, 164, 91, 58, 74, 121, 125, 55, 80, 49, 54, 171, 9, 53, 98, 40, 43, 152, 16, 113, 66, 86, 115, 32, 8, 51, 57, 90, 112, 127, 137, 67, 26, 79, 111, 20, 133, 166, 160, 157, 71, 153, 3, 25, 93, 62, 145, 6, 10, 114, 139, 161, 27, 33, 95, 41, 7, 168, 159, 156, 162, 13, 18, 73, 101, 38, 15, 19, 163, 65, 39, 17, 70, 102, 36, 34, 75, 21, 61, 22, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.33", "11 0.23", "12 0.12", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.14", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.36", "30 0.14", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.55", "6 -0.57", "7 0.34", "8 0.05", "9 0.04" } }, { 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 { 6, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 6 9 10 11 rings", "6 22 24 25 27 28 29 rings", "6 8 12 14 15 18 19 rings", "6 9 11 16 17 20 23 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }