6401129 -OEChem-04252406143D 50 53 0 0 0 0 0 0 0999 V2000 -2.9653 0.5571 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 1.5709 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 1.5031 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 0.9343 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1241 0.8034 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 0.1548 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 1.2574 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 0.6158 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 0.4372 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 0.4306 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -0.8373 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -0.9074 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 0.2939 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 -2.0223 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -2.1616 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 0.3801 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -3.2631 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 -3.3327 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 0.4227 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 0.4206 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 0.5059 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 0.5464 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 0.5038 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 0.5506 -2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 0.6359 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8508 1.9943 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 -0.2423 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 1.3965 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 0.2804 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 -0.9177 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 2.3400 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 1.0508 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 -0.0256 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 1.6425 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 -0.6203 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8333 1.0088 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7779 0.5504 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -2.0102 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -2.2592 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -4.1760 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -4.2997 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 0.3913 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 0.3883 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 0.5344 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 -0.3038 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 0.5095 -3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 1.4805 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 0.6580 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3161 -0.2321 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2091 1.5522 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 6401129 > 0.6 > 5 13 10 15 12 9 18 8 11 16 7 14 6 17 1 3 2 4 > 25 1 -0.84 10 0.41 13 0.31 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.31 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 0.14 25 0.14 3 -0.31 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 7 0.37 8 0.37 > 3.2 > 6 1 3 acceptor 3 1 2 10 cation 6 1 4 5 6 7 8 rings 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings 6 2 3 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0061AC6900000005 > 91.408 > 30.475 > 102385 1 17762899174904034697 10670039 82 18263936453600097060 10906281 52 18058745700872004312 1100329 8 18339641260355296345 11646440 116 18131077051867186585 11796584 16 14405181785478512389 11991303 11 17967821586428387923 12236239 1 17676485082081143968 12597179 24 18272657848081731222 12616971 3 17095517440326688060 12925494 130 17841417439380495624 13052359 8 18335421326027336971 13140716 1 18265613362965701929 13533116 47 18130503025404163258 13583140 156 16660358190692774865 13617811 41 18335708225553121540 13726171 33 18048062914879864228 13911987 19 18261109677839880069 14790565 3 18410584967510447465 14840074 17 17822018622149092669 15131766 46 15938402475454075740 15183329 4 15985108491881796429 15849732 13 17676488346040004908 1601671 61 18333449845922787228 16752209 62 18264481974486540522 173720 79 18186513302615412858 18006028 8 9511461130178741443 1813 80 8286199474162369371 18608769 82 18341333405130735331 200 152 12823300091507774668 20554085 129 18059276709116553922 20771845 171 17822018570688839750 21033648 29 17559942385834103298 21033650 10 17344099353681862216 21236236 1 18338795732051235083 21344244 181 17703519825933912567 21781051 124 18187944879597942586 22122407 14 16588320374869197236 22182313 1 18268735894484881847 22224240 67 18410853270343707097 22956985 138 17755291275979065722 23536379 177 15770060514490044633 23559900 14 18271816744147008764 23569917 315 18410013221464289899 23569943 247 17558567806435592934 23576562 1 17969511596256370245 249057 3 18334298691418934292 25147074 1 18337372899095424811 3178227 256 18336840757585398705 335352 9 18411419519032419812 3472631 163 18262525909178106116 350125 39 18264213689464743403 3759504 43 18041001777574501779 404807 14 14831387509299144068 4073 2 17274533338790814558 4098825 35 15267069124985967753 4340502 62 18411698768467296647 5104073 3 18190452947873709512 5385378 56 18338238154875009099 5486654 2 18411702088814463965 57527295 17 16986060928790235062 5758199 1 18343305851644241489 58260988 647 16486149305277810910 59755656 215 18060422395599793935 59755656 520 18343576348067605335 6669772 16 18343585101274823686 > 499.55 15.44 2.33 1.32 2.92 3.18 -0.31 -8.49 -1.54 0.86 0.19 -1.08 -0.4 -0.27 > 1088.797 > 267.5 > 2 5 10 $$$$