PC-Compounds ::= { { id { id cid 660939 }, 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 }, element { s, f, f, f, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 18, 18, 18, 20, 20, 20 }, aid2 { 11, 12, 17, 17, 17, 10, 12, 15, 16, 19, 20, 16, 19, 11, 14, 16, 13, 17, 19, 15, 21, 18, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 5, right 13, rtop 17, rbottom 19, parity same, 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 }, conformers { { x { { 1626, 10, -4 }, { -38562, 10, -4 }, { -21048, 10, -4 }, { -21723, 10, -4 }, { 3472, 10, -4 }, { 40853, 10, -4 }, { -30839, 10, -4 }, { 3083, 10, -3 }, { -31286, 10, -4 }, { 16204, 10, -4 }, { 16943, 10, -4 }, { -5699, 10, -4 }, { -1889, 10, -3 }, { 27727, 10, -4 }, { 39691, 10, -4 }, { 29843, 10, -4 }, { -25, 10, -1 }, { 52739, 10, -4 }, { -27631, 10, -4 }, { -39248, 10, -4 }, { 26632, 10, -4 }, { 51416, 10, -4 }, { 58891, 10, -4 }, { 58191, 10, -4 }, { -48859, 10, -4 }, { -4102, 10, -3 }, { -34289, 10, -4 } }, y { { -15402, 10, -4 }, { 15764, 10, -4 }, { 24569, 10, -4 }, { 22378, 10, -4 }, { 10954, 10, -4 }, { -649, 10, -3 }, { -14314, 10, -4 }, { -26843, 10, -4 }, { -1405, 10, -3 }, { 551, 10, -3 }, { -7705, 10, -4 }, { 507, 10, -4 }, { 2593, 10, -4 }, { 13779, 10, -4 }, { 7698, 10, -4 }, { -14685, 10, -4 }, { 16225, 10, -4 }, { 14835, 10, -4 }, { -9422, 10, -4 }, { -25901, 10, -4 }, { 2451, 10, -3 }, { 25661, 10, -4 }, { 12957, 10, -4 }, { 11305, 10, -4 }, { -23632, 10, -4 }, { -28746, 10, -4 }, { -34205, 10, -4 } }, z { { -2225, 10, -4 }, { -863, 10, -4 }, { -10283, 10, -4 }, { 11346, 10, -4 }, { 285, 10, -4 }, { 119, 10, -4 }, { 9486, 10, -4 }, { -2162, 10, -4 }, { -13514, 10, -4 }, { 271, 10, -4 }, { -925, 10, -4 }, { -1034, 10, -4 }, { -135, 10, -3 }, { 1492, 10, -4 }, { 1396, 10, -4 }, { -1071, 10, -4 }, { -309, 10, -4 }, { 258, 10, -3 }, { -2799, 10, -4 }, { 9561, 10, -4 }, { 2451, 10, -4 }, { 354, 10, -3 }, { -6275, 10, -4 }, { 11391, 10, -4 }, { 485, 10, -3 }, { 19966, 10, -4 }, { 4443, 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 "000A15CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 465924, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25449, 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 { "10366900 7 18270112560304198650", "10608611 8 18410571760696170876", "10616163 171 18412545426780500470", "10670039 82 18188784950217207508", "11405975 8 18339643317950391434", "121448 382 17022896891207130195", "12553582 1 18198336458359748143", "13140716 1 18267589013709608634", "13296908 3 18272933787061270478", "14223421 5 18410012160500573394", "14289901 80 18272363183423445058", "14787075 74 17681837636990893507", "15196674 1 18411698781911107670", "15219456 202 18411702067197183198", "15420108 30 14244195265794959224", "15442244 35 18125158238982586842", "15536298 74 18343300332495143254", "16945 1 18268707397196764806", "17492 89 18411419483993206062", "18186145 218 18270122301643304204", "19591789 44 16316979936239072069", "200 152 18200583804597880559", "20510252 161 18412266159480088819", "20645477 70 18131065983509604886", "21267235 1 18339369651482784886", "21501502 16 18412540977357632678", "21618674 54 18410290298609519918", "221490 88 18411706448422943526", "2334 1 18411980256450007478", "23366157 5 18114182983013749422", "23402539 116 18264201581535263023", "23557571 272 18342185487227504781", "23558518 356 18187373120439405947", "23559900 14 18197211456771074306", "26918003 58 18115022034496624155", "2748010 2 18341330007209756430", "335352 9 18051974710546209558", "350125 39 18266744769321525448", "3545911 37 18410857633545533668", "4214541 1 18410855430374750496", "474229 33 18265894847064901970", "5104073 3 18411415099342274306", "58051976 100 18411141290307348886", "58051976 378 18340204210683004214", "69090 78 18267299842415266973", "8809292 202 18264492793150053667", "9709674 26 18411700950263437590" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36427, 10, -2 }, { 888, 10, -2 }, { 275, 10, -2 }, { 85, 10, -2 }, { 444, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { 19, 10, -2 }, { -98, 10, -2 }, { -143, 10, -2 }, { -13, 10, -2 }, { -69, 10, -2 }, { 6, 10, -2 }, { 69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 772014, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2067, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.2", "10 0.08", "11 0.12", "12 0.18", "13 -0.12", "14 -0.15", "15 -0.06", "16 0.71", "17 1.16", "18 0.14", "19 0.71", "2 -0.34", "20 0.28", "21 0.15", "3 -0.34", "4 -0.34", "5 -0.15", "6 -0.23", "7 -0.43", "8 -0.57", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 34, 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 { "5", "1 5 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 5 10 11 12 rings", "6 6 10 11 14 15 16 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }