PC-Compounds ::= { { id { id cid 8975 }, 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 }, element { f, o, o, o, o, n, n, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 20, 12, 14, 11, 27, 13, 28, 15, 30, 12, 16, 17, 17, 18, 16, 20, 19, 20, 19, 31, 32, 12, 13, 21, 22, 14, 23, 15, 24, 25, 26, 18, 29, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 6, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 15, below 24, 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, 30, 31, 32 }, conformers { { x { { -36319, 10, -4 }, { 22098, 10, -4 }, { 12193, 10, -4 }, { 3383, 10, -3 }, { 41856, 10, -4 }, { -14, 10, -4 }, { -12688, 10, -4 }, { -17327, 10, -4 }, { -39564, 10, -4 }, { -43013, 10, -4 }, { 18313, 10, -4 }, { 12002, 10, -4 }, { 32719, 10, -4 }, { 34979, 10, -4 }, { 40192, 10, -4 }, { -12962, 10, -4 }, { -384, 10, -4 }, { -20651, 10, -4 }, { -34447, 10, -4 }, { -30816, 10, -4 }, { 17707, 10, -4 }, { 9229, 10, -4 }, { 39706, 10, -4 }, { 41611, 10, -4 }, { 33223, 10, -4 }, { 49874, 10, -4 }, { 13246, 10, -4 }, { 43059, 10, -4 }, { 8554, 10, -4 }, { 33198, 10, -4 }, { -39222, 10, -4 }, { -53003, 10, -4 } }, y { { 2529, 10, -3 }, { -4214, 10, -4 }, { 21615, 10, -4 }, { 23151, 10, -4 }, { -23655, 10, -4 }, { -4025, 10, -4 }, { -21809, 10, -4 }, { 12776, 10, -4 }, { 3252, 10, -4 }, { -19832, 10, -4 }, { 9539, 10, -4 }, { 3945, 10, -4 }, { 11354, 10, -4 }, { -822, 10, -4 }, { -12897, 10, -4 }, { 348, 10, -4 }, { -17403, 10, -4 }, { -10818, 10, -4 }, { -9046, 10, -4 }, { 13251, 10, -4 }, { 2358, 10, -4 }, { 11832, 10, -4 }, { 12285, 10, -4 }, { 137, 10, -3 }, { -16158, 10, -4 }, { -10752, 10, -4 }, { 28077, 10, -4 }, { 23759, 10, -4 }, { -23421, 10, -4 }, { -25437, 10, -4 }, { -29022, 10, -4 }, { -18292, 10, -4 } }, z { { -587, 10, -3 }, { -9794, 10, -4 }, { 13158, 10, -4 }, { -3212, 10, -4 }, { -5557, 10, -4 }, { -1191, 10, -4 }, { 3386, 10, -4 }, { -4049, 10, -4 }, { -816, 10, -4 }, { 4462, 10, -4 }, { 9111, 10, -4 }, { -3548, 10, -4 }, { 4751, 10, -4 }, { -4155, 10, -4 }, { 3511, 10, -4 }, { -151, 10, -3 }, { 1787, 10, -4 }, { 1355, 10, -4 }, { 1658, 10, -4 }, { -3478, 10, -4 }, { 17371, 10, -4 }, { -10651, 10, -4 }, { 13113, 10, -4 }, { -12601, 10, -4 }, { 11294, 10, -4 }, { 8129, 10, -4 }, { 597, 10, -3 }, { -6218, 10, -4 }, { 2718, 10, -4 }, { -9612, 10, -4 }, { 6299, 10, -4 }, { 4612, 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 "0000230F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 453965, 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 { 76743, 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 18187638124654529317", "10608611 8 18411979204003925168", "10646746 165 18409164398386244212", "1100329 8 16611669286084254736", "11405975 8 18340488876503826689", "11578080 2 14044906876484795314", "12403259 226 18412541046208913241", "12403259 415 18410292506154359165", "12403260 363 18411689985396235335", "12507560 40 18411695513293289400", "13134695 92 17489012774398522992", "13464514 151 17981605966400447053", "13675066 3 18272360958698873122", "14866123 147 16830664544939059738", "15196674 1 18410011039498271873", "15219456 202 18342737446475679364", "15442244 35 18410012105088089152", "16945 1 18124021584029222619", "17492 89 18409449214937980850", "17804303 29 18408889507779203086", "18186145 218 18272661125003899724", "19049666 15 18412823611943799960", "19591789 44 18409729556169633715", "200 152 17561357383852102687", "20510252 161 18411139181879398129", "20645477 70 17988652912759116054", "21065199 12 18410853295691524104", "21501502 16 18269832172091266254", "23559900 14 18341891841057230006", "3004659 81 18043257839009010374", "3286 77 18413386553122735319", "335352 9 18193838145715377829", "350125 39 18336834108711968035", "4214541 1 18408604742746520476", "495365 180 17632280294796179824", "5104073 3 18410293614049940715", "69090 78 18201435934562652591", "7364860 26 18122903136197191311", "77779 3 18408605868075457252", "81228 2 18044368568362726491", "9709674 26 18337113457516908466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35593, 10, -2 }, { 834, 10, -2 }, { 255, 10, -2 }, { 83, 10, -2 }, { 31, 10, -2 }, { 2, 10, -1 }, { -9, 10, -2 }, { -9, 10, -1 }, { 38, 10, -2 }, { -2, 10, -2 }, { -9, 10, -2 }, { -32, 10, -2 }, { 17, 10, -2 }, { 99, 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 { 776422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1959, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 10, 12, 11, 2, 4, 9, 15, 5, 1, 13, 7, 16, 6, 14, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.19", "10 -0.9", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.56", "20 0.81", "27 0.4", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 3, 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 { "15", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "3 6 7 17 cation", "3 6 8 16 cation", "3 8 9 20 cation", "5 2 11 12 13 14 rings", "5 6 7 16 17 18 rings", "6 8 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }