41016870 -OEChem-05102409273D 48 50 0 0 0 0 0 0 0999 V2000 2.6079 -0.7338 0.0425 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2651 -2.0609 -0.3169 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 1.2754 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5838 -0.9436 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 -0.8211 -2.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2902 -0.3340 0.4512 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.4619 1.7718 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 1.6480 0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 1.4903 0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 3.0892 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -0.5441 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.8805 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 0.9743 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -1.5283 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 -1.3755 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 3.8207 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -1.1681 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -1.4378 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 -1.0231 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 -1.0855 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 -1.2928 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1297 0.5880 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6202 0.2978 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 -0.0164 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 -0.5970 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7576 -0.9112 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 0.1404 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2480 -1.2015 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 0.5307 -2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4063 0.5676 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 3.3389 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 3.4125 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -2.5552 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 3.5998 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 3.5275 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 4.9022 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -1.1187 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 -1.6003 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -1.3511 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 0.7652 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 0.2048 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 -0.8231 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 -1.3818 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 -0.1972 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3742 0.9831 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0964 0.5274 -3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 1.0081 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 1.0959 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 30 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 30 1 0 0 0 0 27 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 M CHG 1 6 -1 M END > 41016870 > 1 > 1 13 9 4 5 12 10 8 6 7 11 14 3 2 > 37 1 -0.24 10 0.3 11 0.12 12 0.62 13 0.65 14 -0.18 15 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.19 20 0.08 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.17 28 0.19 29 0.28 3 -0.57 30 0.91 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.9 7 -0.9 8 -0.42 9 -0.63 > 7.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 30 anion 5 1 8 11 12 13 rings 6 15 17 18 19 20 21 rings 6 22 23 24 25 26 28 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0271DE2600000001 > 91.5519 > 45.736 > 10165383 225 17676210165488170867 10674148 151 18186519904338785120 11331351 85 17988925552809224816 12202916 173 12967128307191362293 12236239 1 17489308637077838007 12373685 5 14261349124593509741 12592606 108 18411702110062856531 12760667 363 18341895182668575250 13782708 43 17969502795462562035 13914758 101 17632578245056532235 14117953 113 18202009807140024150 14216079 64 18271811182011976958 14251764 18 18113336414699758275 14347424 109 18060418041299807368 14444916 359 17531250543518138011 14675019 173 17967536782878338701 14856354 85 16443070525701535259 15183329 4 18335411362029731798 15728490 51 11242260666483921129 1577012 14 17845935255016376612 15849732 13 17703792522223731431 20105231 36 14996289106226056947 20511986 3 16200144400526606582 21150785 3 10952046749532640131 21223535 225 18201714012716312197 21344244 181 13334730203260306472 21365058 27 14851607674015068137 21521721 280 7925909279643725118 21792934 111 18342170069197265344 21792961 116 17968372356291809970 22224240 67 9367344834264943854 23559900 14 18266455589341797456 24771293 8 18057589062348532936 24893992 56 18335987545526621635 249057 3 18059857281431429903 2838139 119 18343581868071232265 3004659 81 17967812761335373490 3103668 31 18189333476737213644 335352 9 18411985783861933918 34797466 226 15357700799444356938 3633792 109 16773246089241760699 4098825 35 16950281780317644410 4325135 7 9295288339390633970 5265222 85 16733558229405951898 5758199 1 10665225951503342783 57724786 102 18116995696439188085 59755656 520 18260545654350648435 6004065 56 10087633806030411787 6394761 36 18334014986546873971 > 574.65 22.27 2.5 1.48 2.61 2.67 0.74 -5.04 -0.22 -1.5 -0.03 1.21 -0.12 0.34 > 1224.425 > 324 > 2 5 10 $$$$