201111 -OEChem-04182407523D 54 57 0 1 0 0 0 0 0999 V2000 -3.3859 -1.5086 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 -1.0706 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 2.2044 0.1959 N 0 0 1 0 0 0 0 0 0 0 0 0 4.4429 0.2174 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 -0.4524 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 1.3874 0.4851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1759 -0.0977 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 2.0889 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 0.2177 -0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4695 1.4747 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 1.1898 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -0.9343 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -0.2010 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -0.5986 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -0.8080 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 1.4294 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 3.4933 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 -0.6602 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -2.3270 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 -2.2071 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -2.9471 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 0.0518 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -1.2353 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 0.5648 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 1.3112 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 -0.5852 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 0.0023 -2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 1.3498 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 3.0091 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 2.3604 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 0.4912 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 2.1194 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 1.2174 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -1.6151 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2905 2.3696 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 4.0585 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 4.1270 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 3.3723 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -2.9480 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 -2.7232 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -4.0319 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8422 -1.3672 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 -2.2305 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3179 0.9257 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 1.4426 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4338 1.8474 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7132 1.0484 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4670 1.9459 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 -0.4755 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1554 0.4112 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6100 -1.1949 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 -0.4028 -2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9097 -0.8083 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 0.7835 -3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 201111 > 0.8 > 1 9 4 10 13 11 2 7 14 12 6 5 3 8 > 29 1 -0.57 10 0.27 11 -0.18 12 0.03 14 -0.29 15 -0.15 16 -0.3 17 0.27 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.52 23 0.3 24 0.3 25 0.06 3 -0.81 34 0.15 35 0.15 39 0.15 4 0.29 40 0.15 41 0.15 5 -0.66 6 0.41 7 -0.17 8 0.18 9 0.2 > 5.8 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 4 11 13 15 16 rings 6 12 13 15 19 20 21 rings 6 3 6 7 9 10 14 rings 6 6 7 8 11 12 13 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0003119700000001 > 69.0956 > 35.76 > 10050765 1 18195249906245797632 10366900 7 18343297063550219346 10447042 23 18410284792371951278 10835480 77 18260259725307832957 1100329 8 18268148849795870346 11135926 11 18411132532837747687 11578080 2 17170103738756012766 11719270 70 18408315584622528274 11963148 33 18335977661853137010 12166972 35 17967536804226210885 12236239 1 17632580469807399771 12516196 113 18342739637325686435 12553582 1 18271514364841905031 12596602 18 16343415206569307611 12788726 201 18337947892373813465 12838862 33 18339624733737638584 13140716 1 18123188163422533730 13402501 40 18261395580532292019 14840074 17 17917989473600361535 15131766 46 14331974167282358138 15183329 4 18261947475830574533 15196674 1 18339362946869692944 15537594 2 18201999945610210695 16087824 20 18268714918972683201 17492 89 18196374710667720906 18681886 176 18336541720360898200 200 152 18343016684101476429 20028762 73 18273496793002760966 20645477 70 18408040702077485043 21236236 1 18272090448921804009 21267235 1 18412553093755838726 21279426 13 18262798441937603383 21521721 280 18271810185230982872 21623969 137 18334867133844379371 21641784 216 18261970565158566412 21792961 116 18187358801603633095 23402539 116 18059853978448520701 23559900 14 18335977666105081129 23569914 152 17120001059372421557 23569917 315 18336270059823036458 24771293 8 17916290810041013288 2871803 45 18410572864434083764 3004659 81 18113897177907988880 314194 84 18272082803979957983 3178227 256 18338243755269198488 335352 9 18339082691146853415 34797466 226 17060346253904045052 350125 39 18411983563844331496 3545911 37 18334296482798129743 4073 2 17968101932244905427 4258327 124 16807032016052943390 4340502 62 16950280724304569634 46194498 28 17531531005172203589 463206 1 18268991054328468527 5104073 3 18270116786736478834 5283173 99 18041832905760593765 5486654 2 18339087081162683294 57527295 17 18190720013467133055 59755656 215 18408604751753537366 9709674 26 18268434520708047223 > 528.97 15.31 2.77 1.12 3.73 0.6 0.54 -2.77 1.14 -1.37 -0.65 2.46 0.05 0.17 > 1145.15 > 291.8 > 2 5 10 $$$$