PC-Compounds ::= { { id { id cid 46907716 }, 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 { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 13, 15, 12, 19, 22, 10, 11, 13, 13, 14, 12, 32, 33, 8, 9, 12, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 15, 16, 34, 17, 18, 19, 35, 20, 36, 21, 21, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, 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 { { -5698, 10, -4 }, { -53205, 10, -4 }, { 46893, 10, -4 }, { -2078, 10, -3 }, { 2954, 10, -4 }, { -54616, 10, -4 }, { -47265, 10, -4 }, { -45031, 10, -4 }, { -34682, 10, -4 }, { -32291, 10, -4 }, { -22189, 10, -4 }, { -51888, 10, -4 }, { -7886, 10, -4 }, { 13859, 10, -4 }, { 11153, 10, -4 }, { 27146, 10, -4 }, { 30597, 10, -4 }, { 36614, 10, -4 }, { 43517, 10, -4 }, { 49534, 10, -4 }, { 52986, 10, -4 }, { 60279, 10, -4 }, { -55356, 10, -4 }, { -53654, 10, -4 }, { -4425, 10, -3 }, { -33091, 10, -4 }, { -35695, 10, -4 }, { -33385, 10, -4 }, { -3131, 10, -3 }, { -13555, 10, -4 }, { -22683, 10, -4 }, { -57796, 10, -4 }, { -5406, 10, -3 }, { 17842, 10, -4 }, { 23359, 10, -4 }, { 34262, 10, -4 }, { 56891, 10, -4 }, { 63188, 10, -4 }, { 62405, 10, -4 }, { 67543, 10, -4 }, { 61212, 10, -4 } }, y { { -2751, 10, -3 }, { 2582, 10, -4 }, { 23193, 10, -4 }, { -5203, 10, -4 }, { -341, 10, -3 }, { 24084, 10, -4 }, { 6515, 10, -4 }, { -8571, 10, -4 }, { 14209, 10, -4 }, { -13234, 10, -4 }, { 9349, 10, -4 }, { 10654, 10, -4 }, { -10555, 10, -4 }, { -11875, 10, -4 }, { -2529, 10, -3 }, { -6902, 10, -4 }, { 5887, 10, -4 }, { -1486, 10, -3 }, { 10719, 10, -4 }, { -1003, 10, -3 }, { 276, 10, -3 }, { 27488, 10, -4 }, { 9164, 10, -4 }, { -14061, 10, -4 }, { -11323, 10, -4 }, { 12734, 10, -4 }, { 25018, 10, -4 }, { -12509, 10, -4 }, { -23872, 10, -4 }, { 14572, 10, -4 }, { 12041, 10, -4 }, { 28015, 10, -4 }, { 30495, 10, -4 }, { -33783, 10, -4 }, { 12215, 10, -4 }, { -24802, 10, -4 }, { -16216, 10, -4 }, { 5884, 10, -4 }, { 28132, 10, -4 }, { 2124, 10, -3 }, { 37616, 10, -4 } }, z { { -4819, 10, -4 }, { 16425, 10, -4 }, { -5253, 10, -4 }, { -4364, 10, -4 }, { -1275, 10, -4 }, { 8356, 10, -4 }, { -6408, 10, -4 }, { -7221, 10, -4 }, { -10378, 10, -4 }, { -146, 10, -4 }, { -3037, 10, -4 }, { 7256, 10, -4 }, { -3338, 10, -4 }, { -814, 10, -4 }, { -2528, 10, -4 }, { 1314, 10, -4 }, { -3057, 10, -4 }, { 7764, 10, -4 }, { -978, 10, -4 }, { 984, 10, -3 }, { 5472, 10, -4 }, { -2811, 10, -4 }, { -13349, 10, -4 }, { -3247, 10, -4 }, { -17828, 10, -4 }, { -2115, 10, -3 }, { -896, 10, -3 }, { 10737, 10, -4 }, { -2498, 10, -4 }, { -7341, 10, -4 }, { 7585, 10, -4 }, { 17153, 10, -4 }, { 511, 10, -4 }, { -2714, 10, -4 }, { -8148, 10, -4 }, { 11475, 10, -4 }, { 14899, 10, -4 }, { 7419, 10, -4 }, { 7915, 10, -4 }, { -8117, 10, -4 }, { -6866, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC14400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 651597, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 18260556627965079401", "105312 117 16487248872666217741", "10595046 47 18339354262040119423", "11796584 16 12967121696909561844", "12107183 9 17613703830748432154", "12390115 104 18270131208941421319", "12403259 415 18041558044521380956", "12422481 6 17676487211783965701", "12596602 18 17530683212534043841", "12616971 3 18410284788050681518", "12788726 201 17775293737677312576", "12892183 10 17095234783258330215", "13167372 99 18412543185166164232", "13583140 156 16878210975292876807", "13631057 29 18058717131266743991", "13785724 45 17978222756765204866", "14251764 75 18264496251010644900", "14341114 176 18040436572910501202", "14341114 328 18272651238295204605", "14790565 3 18413108385265762456", "15188451 53 14924232663919767987", "15196674 1 18408880758988596598", "15238133 3 18201993348872506632", "15348495 7 17894635846272828467", "15475509 35 15792278299546378880", "16760501 71 18334299802707856617", "17349148 13 12973896879312730827", "17834072 32 18411418449137261046", "17844677 252 18335701576958850132", "18222031 100 11963395128515402610", "204376 136 18412543202135342007", "21033648 144 18114452444207129238", "21033648 29 16371274567795591623", "21033650 10 15625960724046168274", "22061861 79 11887955436509969473", "23272321 79 18410008866492811567", "23559900 14 18059292068152134758", "245318 6 17606414386822117372", "268830 7 18261097574305508678", "335352 9 18409443688353697262", "350125 39 18269555099883431667", "351380 3 11241974763068529720", "3680242 22 18338798918652763896", "38570 142 17169858745811782892", "474 4 18410571760369311626", "5104073 3 18187081775791308402", "542803 24 18131348600688879967", "59682541 52 15625951880761097396", "633830 44 18343299240930424639", "636775 72 17836361928514695048", "76465 3 8214140746521963967", "7808743 9 18339076120310951454", "7970288 3 8574717879501114752", "960060 61 11167933680356345610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42992, 10, -2 }, { 1501, 10, -2 }, { 281, 10, -2 }, { 98, 10, -2 }, { 62, 10, -2 }, { 2, 10, -1 }, { 2, 10, -1 }, { 1085, 10, -2 }, { 287, 10, -2 }, { 156, 10, -2 }, { -29, 10, -2 }, { -76, 10, -2 }, { 12, 10, -2 }, { -148, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 909349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 119, 68, 62, 63, 30, 81, 38, 148, 58, 45, 66, 73, 77, 89, 7, 159, 37, 107, 49, 51, 26, 147, 122, 76, 6, 150, 105, 129, 31, 65, 134, 19, 140, 156, 69, 117, 141, 123, 158, 27, 25, 88, 125, 93, 121, 92, 96, 94, 28, 98, 102, 71, 157, 115, 4, 14, 155, 83, 44, 52, 21, 78, 61, 70, 120, 85, 104, 84, 80, 39, 151, 46, 126, 97, 111, 47, 145, 130, 54, 55, 23, 42, 131, 154, 116, 95, 64, 153, 100, 18, 138, 132, 146, 74, 59, 128, 106, 114, 29, 149, 139, 99, 48, 90, 133, 35, 108, 75, 10, 127, 67, 34, 143, 82, 40, 144, 109, 113, 41, 60, 13, 112, 142, 103, 53, 50, 86, 79, 136, 9, 24, 17, 20, 56, 91, 11, 15, 72, 135, 101, 5, 118, 8, 87, 57, 3, 124, 43, 12, 110, 22, 16, 2, 152, 32, 33, 137, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.08", "10 0.37", "11 0.37", "12 0.57", "13 0.46", "14 0.17", "15 -0.11", "16 0.05", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.28", "3 -0.36", "32 0.37", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.82", "5 -0.57", "6 -0.8", "7 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 4 5 13 cation", "5 1 5 13 14 15 rings", "6 16 17 18 19 20 21 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 2 } } }