68505000 -OEChem-04252422163D 70 74 0 1 0 0 0 0 0999 V2000 -1.3995 -7.0356 -1.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 -3.7334 1.3438 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 -0.3166 1.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 4.5412 -0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3309 2.2049 -0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 0.7520 -0.6922 N 0 0 1 0 0 0 0 0 0 0 0 0 4.4191 0.9286 0.7331 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.7815 1.2129 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 2.0270 0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 -0.3728 0.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -1.5263 0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 0.6860 1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 0.7887 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8872 -0.2421 -1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -0.5821 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 1.8837 2.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2234 -0.8278 -2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2109 0.2720 -1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 -0.4154 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 2.0389 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 0.4031 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2783 2.0364 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 0.8114 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 2.0628 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 -0.3009 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 0.8895 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 3.2741 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 0.9390 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 3.3317 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 2.1630 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -2.8346 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -3.9239 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 -3.0447 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 -5.2230 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -4.3439 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 5.0046 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3040 2.3362 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 -5.4330 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 0.5420 2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 1.7776 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -1.0276 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 0.2623 -2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 -0.8382 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -1.4286 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 2.8081 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 1.7493 3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 -1.7318 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 -1.0931 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2323 -0.1124 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1830 1.0540 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -1.3342 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -0.3337 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 2.3515 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 2.8446 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 1.4532 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8986 2.3605 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 2.8214 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3663 1.9520 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 4.1996 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 0.0394 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 -1.4852 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -2.2136 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 -6.0619 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -4.4927 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 5.9758 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 4.3099 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 5.1291 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 1.4806 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1531 3.2675 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2945 2.3611 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 32 1 0 0 0 0 3 21 2 0 0 0 0 4 29 1 0 0 0 0 4 36 1 0 0 0 0 5 30 1 0 0 0 0 5 37 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 55 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 23 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 11 31 1 0 0 0 0 11 61 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 38 2 0 0 0 0 34 63 1 0 0 0 0 35 38 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 68505000 > 1.2 > 1 59 58 87 83 95 101 71 70 68 64 89 88 76 66 34 82 75 48 51 37 86 36 26 72 27 15 43 52 74 33 105 55 63 47 17 97 67 96 30 77 9 25 24 81 106 78 42 19 39 98 32 45 49 10 60 57 103 99 90 85 61 93 80 100 79 11 22 21 28 7 91 20 53 41 62 29 65 84 8 35 54 6 18 69 12 102 40 73 38 2 46 94 4 5 23 56 14 104 16 92 31 50 13 44 3 > 40 1 -0.18 10 -0.62 11 -0.6 12 0.3 13 0.33 18 0.27 19 0.37 2 -0.19 20 0.37 21 0.57 22 0.27 23 0.72 24 0.31 25 0.41 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.08 31 0.1 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 0.28 38 0.18 4 -0.36 5 -0.36 55 0.37 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.84 9 -0.62 > 10.2 > 12 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 4 8 9 10 23 cation 5 6 13 14 17 18 rings 6 24 26 27 28 29 30 rings 6 31 32 33 34 35 38 rings 6 8 12 15 16 19 20 rings 6 9 10 23 24 25 26 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 04154DA800000001 > 135.6238 > 60.933 > 10290309 65 18341907242230815758 10369192 42 18262516980031177885 10940486 97 18334295413293647540 11315621 246 18337674230100791134 11377469 6 17387410361965953999 11411753 3 17986946539585447592 11621639 254 17753916092502499812 117089 54 17622171586997827358 11991303 11 18408600357658952975 12342043 65 17843969384408836562 13540713 4 17915728985126125352 1361 87 17917723405061471340 13690498 29 18266182910278793282 13692115 46 18339365270500528151 13757389 114 18334013882825214357 13785724 45 17690561210166009451 14068700 686 17622707035868957992 14444916 359 18342183224475942193 15131766 46 15936414467931222820 15230672 131 18338516336139583946 15320295 44 18262245542629674220 15361156 5 17917710240280587524 15968369 26 17833534714345592347 16090146 7 18199765681758040321 16990366 60 10302652114379498653 20505436 4 17967810513896249704 21716022 299 17320993365883962109 22849339 104 18413106182005470942 23569943 247 14404362559891750156 23576562 1 18188494695504625052 24771750 20 18050564046039590743 25223398 141 18341054133429744430 255183 451 17477482470340921735 3103668 31 18266737059834266767 3388396 114 17393904168145402588 3610482 184 17822015311303995290 4058900 60 18124877854801306817 44249763 50 18410845591101015416 4435113 14 17559420083483566910 44426701 291 15122362511529254181 44802255 64 18408889512179451133 44880168 125 17630612429688123550 508706 21 18200871885203189670 5265222 85 18410572838859887549 58902169 19 17822014216641190308 6703917 75 18340774745733832113 6898599 12 18407477756524428820 > 729.12 20.09 8.34 1.85 41.22 14.96 0.14 -15.8 9.96 -19.42 3.5 2.85 -0.62 3.37 > 1564.757 > 406.1 > 2 5 10 $$$$