PC-Compounds ::= { { id { id cid 67653690 }, 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 }, element { s, f, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 21, 22, 23 }, aid2 { 13, 17, 20, 21, 22, 24, 36, 24, 13, 16, 9, 13, 25, 26, 12, 14, 11, 12, 15, 18, 27, 28, 29, 19, 30, 19, 31, 17, 20, 21, 24, 32, 33, 34, 22, 23, 23, 35 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 23662, 10, -4 }, { 21631, 10, -4 }, { 5057, 10, -3 }, { 44785, 10, -4 }, { -45669, 10, -4 }, { -57662, 10, -4 }, { 1241, 10, -3 }, { 15, 10, -3 }, { -12741, 10, -4 }, { -32985, 10, -4 }, { -41991, 10, -4 }, { -21159, 10, -4 }, { 11277, 10, -4 }, { -16151, 10, -4 }, { -36394, 10, -4 }, { 23951, 10, -4 }, { 31478, 10, -4 }, { -38864, 10, -4 }, { -27977, 10, -4 }, { 28554, 10, -4 }, { 43414, 10, -4 }, { 40428, 10, -4 }, { 47746, 10, -4 }, { -48463, 10, -4 }, { -1977, 10, -4 }, { 3008, 10, -4 }, { -52416, 10, -4 }, { -41472, 10, -4 }, { -18494, 10, -4 }, { -9673, 10, -4 }, { -45569, 10, -4 }, { -39591, 10, -4 }, { -28697, 10, -4 }, { -30628, 10, -4 }, { 56958, 10, -4 }, { -51909, 10, -4 } }, y { { -22068, 10, -4 }, { 25621, 10, -4 }, { -12662, 10, -4 }, { 32191, 10, -4 }, { 36398, 10, -4 }, { 24915, 10, -4 }, { -1981, 10, -4 }, { -23262, 10, -4 }, { -21889, 10, -4 }, { -9725, 10, -4 }, { 1932, 10, -4 }, { -10985, 10, -4 }, { -14855, 10, -4 }, { -31537, 10, -4 }, { -19373, 10, -4 }, { 2811, 10, -4 }, { -6755, 10, -4 }, { 14028, 10, -4 }, { -30279, 10, -4 }, { 16156, 10, -4 }, { -3445, 10, -4 }, { 19521, 10, -4 }, { 9834, 10, -4 }, { 25409, 10, -4 }, { -20555, 10, -4 }, { -33856, 10, -4 }, { -1183, 10, -4 }, { 4886, 10, -4 }, { -3459, 10, -4 }, { -40071, 10, -4 }, { -18497, 10, -4 }, { 11225, 10, -4 }, { 17602, 10, -4 }, { -37786, 10, -4 }, { 12608, 10, -4 }, { 43742, 10, -4 } }, z { { -469, 10, -4 }, { 11864, 10, -4 }, { -1494, 10, -3 }, { -93, 10, -3 }, { -10725, 10, -4 }, { 4779, 10, -4 }, { 11154, 10, -4 }, { 13794, 10, -4 }, { 5848, 10, -4 }, { 75, 10, -3 }, { 3096, 10, -4 }, { 804, 10, -3 }, { 8867, 10, -4 }, { -3633, 10, -4 }, { -8731, 10, -4 }, { 5127, 10, -4 }, { -1753, 10, -4 }, { -5792, 10, -4 }, { -1092, 10, -3 }, { 5378, 10, -4 }, { -8367, 10, -4 }, { -1185, 10, -4 }, { -7962, 10, -4 }, { -3289, 10, -4 }, { 24228, 10, -4 }, { 14248, 10, -4 }, { 1574, 10, -4 }, { 13665, 10, -4 }, { 15425, 10, -4 }, { -5449, 10, -4 }, { -1449, 10, -3 }, { -16361, 10, -4 }, { -3799, 10, -4 }, { -18308, 10, -4 }, { -13016, 10, -4 }, { -8894, 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 "0408503A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 41227, 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 { 35651, 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 { "10498660 4 18188475999527289783", "10670039 82 18260828232468757276", "10764073 3 17553436424998195066", "10871710 139 18336822100389674911", "10937287 8 18336256865281653875", "11059048 146 17980763736215174681", "11273773 38 17762619491129516937", "11796584 16 11887670607654352203", "13944108 23 17472979502511379317", "14142895 15 18120364373684076557", "14251764 38 18192150619074760676", "14251764 75 18340211778663845369", "14848178 5 10447919556206697433", "14848178 96 18335130960821491477", "15052358 14 18270412572713414310", "15238133 3 18262231128282020450", "15575132 122 18408316688829394023", "16992727 255 18262253118751732300", "16994733 274 16227699245258468791", "17834072 32 18411136896946045471", "21859007 373 17694495254528690296", "21864079 5 18333724741215387507", "221357 26 18199749313800854099", "22393880 68 18271810172235492710", "23557571 272 17610902674601108498", "23559900 14 17989209244326585818", "2838139 119 18335694984701074015", "312425 83 18272093837497877190", "3472631 163 18412262797021726079", "4280585 95 17557451811620198990", "46194498 28 18059305360511244838", "469060 322 16515400798717746463", "5048184 11 18409443674814654385", "5252454 2 18187357684595670685", "5281201 14 18128544940886437110", "5283173 99 18339923822385636936", "633830 44 18334573581414519682", "7288768 16 17603587439421171179", "7808743 9 18409163342240904057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45922, 10, -2 }, { 122, 10, -1 }, { 44, 10, -1 }, { 116, 10, -2 }, { 157, 10, -2 }, { 196, 10, -2 }, { 1, 10, -2 }, { 1029, 10, -2 }, { 354, 10, -2 }, { 391, 10, -2 }, { 54, 10, -2 }, { -23, 10, -2 }, { -3, 10, -1 }, { 38, 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 { 988501, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 63, 137, 107, 56, 87, 138, 52, 166, 96, 149, 168, 79, 89, 118, 18, 116, 112, 12, 84, 121, 139, 95, 97, 124, 64, 161, 154, 23, 144, 115, 20, 125, 86, 151, 114, 91, 69, 150, 58, 162, 148, 43, 100, 38, 165, 119, 126, 10, 105, 102, 143, 50, 158, 94, 46, 132, 113, 147, 164, 99, 90, 134, 159, 153, 111, 36, 85, 136, 35, 29, 49, 157, 28, 82, 54, 9, 62, 163, 88, 92, 33, 66, 81, 57, 24, 120, 72, 41, 15, 128, 74, 71, 146, 51, 32, 76, 80, 73, 75, 129, 103, 160, 11, 5, 123, 101, 53, 117, 27, 44, 68, 106, 141, 59, 122, 65, 8, 3, 108, 22, 83, 104, 140, 31, 14, 40, 26, 93, 167, 131, 135, 67, 152, 77, 98, 110, 45, 7, 21, 55, 48, 78, 39, 1, 156, 19, 142, 37, 61, 16, 60, 4, 155, 127, 42, 70, 25, 13, 34, 17, 133, 6, 47, 130, 30, 109, 145 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.14", "11 0.14", "12 -0.15", "13 0.2", "14 -0.15", "15 -0.15", "16 0.23", "17 0.04", "18 0.06", "19 -0.15", "2 -0.19", "20 0.19", "21 0.19", "22 0.19", "23 -0.15", "24 0.66", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.5", "4 -0.19", "5 -0.65", "6 -0.57", "7 -0.57", "8 0.32", "9 -0.14" } }, { 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 { 5, 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 24 anion", "5 1 7 13 16 17 rings", "6 16 17 20 21 22 23 rings", "6 9 10 12 14 15 19 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 } } }