21003408 -OEChem-05102408313D 51 54 0 0 0 0 0 0 0999 V2000 -1.1461 4.5424 1.1202 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 4.5123 -0.0433 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 4.4658 -1.0510 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 -3.6546 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -2.2228 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -0.1301 0.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -1.2797 0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 1.8807 0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 1.8740 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -0.4867 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 0.1026 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -1.6330 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -1.0551 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 0.5353 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -0.7809 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -0.2068 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 0.5296 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 -0.0372 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -1.0245 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -1.6121 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 2.4764 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 -0.1782 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 -2.2937 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 -1.5756 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 0.4625 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8158 -0.5246 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 0.2189 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 3.9670 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 -4.3110 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8762 -2.5606 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -0.8070 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 0.4055 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 1.0471 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 0.1888 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -1.8762 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7701 -2.5412 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -1.9685 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -0.8418 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 0.1808 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 -1.6133 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -2.1322 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 0.3675 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1944 1.0420 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6270 -0.7169 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 0.6075 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -4.1121 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -4.0734 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -5.3881 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 -1.6570 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -3.2305 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8303 -3.0763 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 19 26 2 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 21003408 > 0.8 > 2 12 6 8 15 5 13 7 1 9 4 14 11 3 10 > 36 1 -0.34 10 0.37 11 0.37 12 0.37 13 0.37 14 0.41 15 0.1 17 0.31 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.48 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 1.16 29 0.28 3 -0.34 30 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.84 7 -0.84 8 -0.62 9 -0.62 > 6.2 > 9 1 4 acceptor 1 5 acceptor 1 7 cation 3 6 8 14 cation 3 8 9 21 cation 6 15 18 19 25 26 27 rings 6 16 17 20 22 23 24 rings 6 6 7 10 11 12 13 rings 6 8 9 14 16 17 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407C9000000002 > 129.8157 > 45.852 > 10319926 262 18196917900257128026 10411042 1 18338796853174771507 10595046 47 18334296449277070578 11049842 53 17835506129909127562 11056379 131 18339932519493853822 11059845 2 17688001152259301632 11101153 10 18336831991531189228 11578080 2 17099422930918571349 12107183 9 17613147478540368082 12236239 1 17749106695060940162 12516196 113 18339641256086832511 12553582 1 18337946904737459379 12788726 201 18334288760462983835 13617811 41 18409162242344725991 13631057 29 18411979161338952618 13673619 4 17917430968500254618 13782708 43 17632573868633089990 13911987 19 18190164721197872861 14068700 675 18334573594087866796 14114206 34 18263620987845958911 14251757 5 18409168817934193026 14394314 77 18409732850994566771 14508225 48 18339913918333652709 14556957 393 18261397766718093293 14565420 104 17263583010538591201 14790565 3 17620199732687784617 14856354 85 18338524143968167838 15463212 79 18116717304974124368 15968369 26 17397817368355963645 16087824 20 18410572844067341501 16992727 255 18042674023919492373 19427546 20 18335701598661105189 20101258 96 18338245958556058617 20511986 3 17749094604838648230 21033650 10 18120120341582339950 21120745 212 18411146839542907761 21133410 32 15577259132115416202 21304303 172 18273218608408426497 2132832 1 18187652435316735532 21796203 349 17902265461023010971 22907989 373 18190445091893078605 23557571 272 18272377451584123908 23559900 14 18052249893770676491 249057 25 17967818228797047540 255183 313 18126023589310325513 283562 15 18338515240674464683 335352 9 18410569618404575151 34797466 226 17988091088403390398 3633792 109 17313651677432242511 4280585 95 18339076115668123479 497634 4 18186801349113392622 5219985 9 18411418453690704035 5969126 39 18342730828084005541 6608658 132 18041863752400428108 6673363 416 18267600168684591404 6677587 24 15294313713379448413 6700243 42 17913525490777534806 6823239 73 18271796965326739104 7808743 9 18265333898334534968 9849439 229 17763466110403081712 > 563.9 14.16 5.07 1.11 19.99 5.75 -0.03 -7.35 -2.67 -8.92 0.1 1 -0.05 -0.97 > 1230.359 > 308.8 > 2 5 10 $$$$