PC-Compounds ::= { { id { id cid 5389882 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 13, 19, 22, 5, 8, 9, 5, 13, 23, 6, 12, 7, 10, 11, 8, 14, 15, 13, 24, 25, 26, 27, 28, 29, 30, 31, 16, 32, 17, 33, 18, 34, 19, 35, 18, 36, 37, 20, 21, 38, 22, 39, 40 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 6, below 12, parity any, type tetrahedral }, planar { left 12, ltop 5, lbottom 32, right 16, rtop 35, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { 5341, 10, -4 }, { -36111, 10, -4 }, { 11279, 10, -4 }, { 291, 10, -4 }, { 253, 10, -3 }, { 10504, 10, -4 }, { 21572, 10, -4 }, { 21751, 10, -4 }, { 13531, 10, -4 }, { 2182, 10, -4 }, { 16912, 10, -4 }, { -10558, 10, -4 }, { 6048, 10, -4 }, { 31126, 10, -4 }, { 31667, 10, -4 }, { -22287, 10, -4 }, { 40996, 10, -4 }, { 41293, 10, -4 }, { -35319, 10, -4 }, { -47011, 10, -4 }, { -56432, 10, -4 }, { -49305, 10, -4 }, { -5192, 10, -4 }, { 9191, 10, -4 }, { 24086, 10, -4 }, { -6253, 10, -4 }, { -1685, 10, -4 }, { 8203, 10, -4 }, { 23186, 10, -4 }, { 23337, 10, -4 }, { 9248, 10, -4 }, { -10332, 10, -4 }, { 31116, 10, -4 }, { 31943, 10, -4 }, { -22581, 10, -4 }, { 48586, 10, -4 }, { 49084, 10, -4 }, { -48937, 10, -4 }, { -67083, 10, -4 }, { -52001, 10, -4 } }, y { { -40468, 10, -4 }, { 10902, 10, -4 }, { -6891, 10, -4 }, { -18934, 10, -4 }, { -5236, 10, -4 }, { 3714, 10, -4 }, { 9117, 10, -4 }, { 2154, 10, -4 }, { -20772, 10, -4 }, { 15051, 10, -4 }, { -4524, 10, -4 }, { 327, 10, -4 }, { -28301, 10, -4 }, { 18772, 10, -4 }, { 4644, 10, -4 }, { -2012, 10, -4 }, { 21422, 10, -4 }, { 1437, 10, -3 }, { 3296, 10, -4 }, { 1148, 10, -4 }, { 823, 10, -3 }, { 13992, 10, -4 }, { -21649, 10, -4 }, { -2301, 10, -3 }, { -23653, 10, -4 }, { 11091, 10, -4 }, { 21952, 10, -4 }, { 21086, 10, -4 }, { 1761, 10, -4 }, { -12527, 10, -4 }, { -9077, 10, -4 }, { 6713, 10, -4 }, { 24062, 10, -4 }, { -718, 10, -4 }, { -812, 10, -3 }, { 28923, 10, -4 }, { 16497, 10, -4 }, { -4632, 10, -4 }, { 9036, 10, -4 }, { 20242, 10, -4 } }, z { { 624, 10, -4 }, { 10902, 10, -4 }, { 8667, 10, -4 }, { -7046, 10, -4 }, { -3066, 10, -4 }, { -13415, 10, -4 }, { -4528, 10, -4 }, { 7618, 10, -4 }, { 12276, 10, -4 }, { -19596, 10, -4 }, { -24764, 10, -4 }, { 1782, 10, -4 }, { 1494, 10, -4 }, { -7411, 10, -4 }, { 16995, 10, -4 }, { -4301, 10, -4 }, { 2088, 10, -4 }, { 14196, 10, -4 }, { 39, 10, -4 }, { -6161, 10, -4 }, { 1676, 10, -4 }, { 11932, 10, -4 }, { -15152, 10, -4 }, { 22055, 10, -4 }, { 11935, 10, -4 }, { -25354, 10, -4 }, { -12011, 10, -4 }, { -26496, 10, -4 }, { -31199, 10, -4 }, { -20904, 10, -4 }, { -31135, 10, -4 }, { 10595, 10, -4 }, { -16881, 10, -4 }, { 26428, 10, -4 }, { -13289, 10, -4 }, { 45, 10, -4 }, { 21466, 10, -4 }, { -15088, 10, -4 }, { 51, 10, -4 }, { 20321, 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 "00523E3A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792118, 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 { 46119, 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 { "10382601 240 18186794751637794546", "10498660 4 17275107193956857601", "10948715 1 17988076815747011188", "11578080 2 16980732918405700740", "12035758 1 18263344929540323170", "12633257 1 18264191673346774880", "12730499 353 16773525455383858335", "12788726 201 17542795655805966518", "12892183 10 16660630869481972716", "13955234 65 18266750090875650419", "13965767 371 18187923941711131797", "14178342 30 18334300894278188539", "14739800 52 17703209755180411489", "14863182 85 18114190704626372151", "14955137 171 17385730214146969732", "15422964 175 14852422391046750816", "16945 1 17604690223761187506", "17492 54 12966848004730349152", "17980427 23 17532091772970858903", "17980427 26 18201709631532614046", "1813 80 17697325009951075886", "19377110 9 18410863183581855203", "1979834 28 18114754754745431869", "20157964 124 18335975360699134269", "204376 136 18409444825617625563", "20723712 36 18114181968884535660", "20739085 24 18114464474521379164", "21756936 100 18127961113286744896", "221357 26 11455894655095671243", "22149856 69 18192458371673868747", "2255824 54 18269278950360628775", "23184049 59 17822001043148473860", "23419403 2 17389357361004271142", "23559900 14 16772114618914913639", "2838139 119 16915927647346885192", "298252 57 16917061217837710766", "427121 178 18413393145929111530", "4340502 62 18411141351096345259", "465052 167 16950563268485303320", "474 4 18411420630949278241", "5104073 3 18263090916774192961", "59755656 520 18341604967005902732", "633830 44 18201717370673316900", "7364860 26 18338238137494543167", "9999458 23 18411418371907328302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 903, 10, -2 }, { 274, 10, -2 }, { 172, 10, -2 }, { 1284, 10, -2 }, { 318, 10, -2 }, { -58, 10, -2 }, { -712, 10, -2 }, { 335, 10, -2 }, { -172, 10, -2 }, { 2, 10, -1 }, { -109, 10, -2 }, { -33, 10, -2 }, { -43, 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 { 959514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2332, 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 "2010.05.05" }, value ivec { 1, 9, 8, 2, 10, 4, 6, 3, 5, 7 } } } } }, 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 -0.57", "12 -0.29", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.11", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.01", "23 0.37", "3 -0.84", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "5 0.81", "6 0.14", "7 -0.14", "8 0.1", "9 0.43" } }, { 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 { 26, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "3 6 10 11 hydrophobe", "5 2 19 20 21 22 rings", "5 3 4 5 9 13 rings", "5 3 5 6 7 8 rings", "6 7 8 14 15 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }