PC-Compounds ::= { { id { id cid 58102101 }, 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 }, element { s, f, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 11, 18, 5, 11, 27, 9, 11, 32, 6, 7, 8, 10, 19, 20, 21, 22, 23, 24, 25, 26, 12, 13, 28, 29, 30, 31, 14, 15, 33, 34, 35, 16, 36, 17, 37, 18, 38, 18, 39 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 12, bottom 13, below 28, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 8316, 10, -4 }, { -51427, 10, -4 }, { 24768, 10, -4 }, { 762, 10, -3 }, { 30822, 10, -4 }, { 35531, 10, -4 }, { 20702, 10, -4 }, { 43042, 10, -4 }, { -4172, 10, -4 }, { 45611, 10, -4 }, { 1359, 10, -3 }, { -16846, 10, -4 }, { -323, 10, -3 }, { -28358, 10, -4 }, { -17018, 10, -4 }, { -4004, 10, -3 }, { -28699, 10, -4 }, { -4021, 10, -3 }, { 27495, 10, -4 }, { 40323, 10, -4 }, { 14562, 10, -4 }, { 25969, 10, -4 }, { 14093, 10, -4 }, { 4996, 10, -3 }, { 39938, 10, -4 }, { 48592, 10, -4 }, { 29124, 10, -4 }, { -435, 10, -3 }, { 54999, 10, -4 }, { 48044, 10, -4 }, { 41629, 10, -4 }, { 10765, 10, -4 }, { 5868, 10, -4 }, { -11836, 10, -4 }, { -2909, 10, -4 }, { -28363, 10, -4 }, { -8311, 10, -4 }, { -49006, 10, -4 }, { -28853, 10, -4 } }, y { { -10274, 10, -4 }, { 15485, 10, -4 }, { 3779, 10, -4 }, { -6817, 10, -4 }, { 9853, 10, -4 }, { -1126, 10, -4 }, { 19339, 10, -4 }, { 1799, 10, -3 }, { -14983, 10, -4 }, { -11026, 10, -4 }, { -4306, 10, -4 }, { -6808, 10, -4 }, { -22247, 10, -4 }, { -12583, 10, -4 }, { 6497, 10, -4 }, { -5054, 10, -4 }, { 14028, 10, -4 }, { 8252, 10, -4 }, { -6973, 10, -4 }, { 3818, 10, -4 }, { 14788, 10, -4 }, { 27464, 10, -4 }, { 24049, 10, -4 }, { 12066, 10, -4 }, { 26456, 10, -4 }, { 22038, 10, -4 }, { 5616, 10, -4 }, { -22778, 10, -4 }, { -6165, 10, -4 }, { -18591, 10, -4 }, { -16258, 10, -4 }, { -2071, 10, -4 }, { -28331, 10, -4 }, { -28845, 10, -4 }, { -15166, 10, -4 }, { -22944, 10, -4 }, { 11228, 10, -4 }, { -9548, 10, -4 }, { 24374, 10, -4 } }, z { { -25791, 10, -4 }, { -1261, 10, -4 }, { -10736, 10, -4 }, { 1249, 10, -4 }, { 997, 10, -4 }, { 10832, 10, -4 }, { 7573, 10, -4 }, { -3547, 10, -4 }, { 3481, 10, -4 }, { 5094, 10, -4 }, { -10981, 10, -4 }, { 2209, 10, -4 }, { 16883, 10, -4 }, { -3148, 10, -4 }, { 6394, 10, -4 }, { -4324, 10, -4 }, { 5217, 10, -4 }, { -141, 10, -4 }, { 15318, 10, -4 }, { 19403, 10, -4 }, { 15366, 10, -4 }, { 12746, 10, -4 }, { 205, 10, -4 }, { -9631, 10, -4 }, { -9797, 10, -4 }, { 4989, 10, -4 }, { -19729, 10, -4 }, { -4221, 10, -4 }, { 2305, 10, -4 }, { 12634, 10, -4 }, { -3648, 10, -4 }, { 9503, 10, -4 }, { 17368, 10, -4 }, { 18431, 10, -4 }, { 25245, 10, -4 }, { -6428, 10, -4 }, { 10801, 10, -4 }, { -849, 10, -3 }, { 8516, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0376915500000001" }, { 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 { 510296, 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 { 30488, 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 { "10062212 137 18201710773735457651", "10646746 165 18411138043290947852", "10871710 139 16113157968219542888", "12500047 106 18115306829593636130", "12633257 1 18040984147287341178", "12788726 201 17537434398713091434", "128620 24 12895352192240300738", "13583140 156 17844801676172615922", "13675066 3 17022903453885372965", "14004511 7 18040433295681805259", "14251764 30 14056999374038852456", "15196674 1 18410854386449953289", "15238133 3 18336261327995637920", "15775835 57 18261111876419795993", "15852999 172 17418102039528682654", "18186145 218 18186234026414018351", "192875 21 18060699468435843648", "200 152 14907911478282153790", "20281475 54 8935010260521102508", "21033648 29 17386270065202082653", "212847 35 18408322177059399048", "21524375 3 18335702719652571251", "23184049 59 16877657976493765574", "23402539 116 18272922826104154127", "23557571 272 18058460948893048551", "23559900 14 18059297565456767262", "345986 75 17681530573342436530", "3472631 163 18411136931438127229", "351380 180 18343297067808425304", "4028521 119 18343023302561904437", "4340502 62 17531537490925923659", "474 4 18261392217625367539", "5104073 3 18410011061036432345", "58051976 378 17274823528224487759", "633830 44 18334852822744193606", "6992083 37 16733264680685172134", "7364860 26 18194118512865430043", "9981440 41 18266457783869853322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35705, 10, -2 }, { 897, 10, -2 }, { 206, 10, -2 }, { 153, 10, -2 }, { 146, 10, -2 }, { 23, 10, -2 }, { 71, 10, -2 }, { 376, 10, -2 }, { -27, 10, -2 }, { -11, 10, -2 }, { -38, 10, -2 }, { -76, 10, -2 }, { -9, 10, -1 }, { -9, 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 { 708852, 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 { 2169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 39, 2, 16, 40, 44, 11, 45, 30, 28, 26, 10, 24, 34, 25, 19, 32, 8, 15, 6, 21, 38, 42, 14, 41, 36, 4, 33, 12, 17, 20, 5, 35, 7, 9, 31, 18, 29, 43, 3, 27, 13, 23, 22 } } } } }, 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 { "19", "1 -0.38", "11 0.5", "12 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "2 -0.19", "27 0.37", "3 -0.73", "32 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "5 0.3", "9 0.44" } }, { 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 { 6, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 10 hydrophobe", "1 3 donor", "1 4 donor", "3 5 7 8 hydrophobe", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }