20868748 -OEChem-04192423243D 55 59 0 0 0 0 0 0 0999 V2000 1.8393 -5.8453 -1.7620 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 0.8554 0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7388 3.1674 -0.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4071 -0.2567 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -0.3196 1.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 3.0647 -0.9675 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 2.8922 -0.9669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 0.5363 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 1.7265 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 1.0949 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 2.0266 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 0.0095 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -1.5301 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 1.7508 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 0.2741 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 2.6064 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -2.6822 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 1.1519 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 2.3128 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 1.2279 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 -3.5268 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 -2.9061 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 2.1064 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -0.1496 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 -4.5954 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -3.9746 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9329 1.6075 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 -0.6485 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -4.8193 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1478 0.2301 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 0.0793 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 4.2088 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5551 -1.6752 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -0.6898 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -1.8076 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -1.3850 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 -0.6169 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 3.5128 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 -3.3643 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -2.2966 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 3.1828 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -0.8654 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -5.2532 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -4.1533 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7671 2.2966 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 -1.7287 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6267 -0.9009 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 0.6013 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1294 -0.0673 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 4.8649 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 3.7902 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 4.7990 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6199 -1.8850 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0240 -2.1112 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2653 -2.1372 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 20868748 > 0.8 > 1 12 3 9 13 6 8 5 14 2 11 7 4 10 > 44 1 -0.19 10 0.03 11 0.35 12 -0.05 13 0.51 14 0.35 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 0.08 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.36 30 0.08 31 0.28 32 0.28 33 0.28 34 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 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.45 7 -0.45 8 0.1 9 0.09 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 5 6 7 10 11 14 rings 6 17 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 5 8 9 10 11 12 rings 6 8 9 15 16 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013E6E8C00000001 > 154.115 > 57.166 > 10050765 1 18264487274929877249 10169797 241 18188790357132835099 10906281 52 17967830344235632033 11014199 57 17764025766358368320 11135926 11 18410282628109146605 11181472 205 18341049594214477233 11421498 54 18059860536758464033 11445158 3 17605555668377721149 11488393 25 18266189343913391458 11513181 2 18341327804461882727 11719270 70 18410005559457755401 11963148 33 18261384572990594211 12623949 98 18337958879190371471 12788726 201 17760635268031060674 1361 2 18335984263169429968 13692114 37 18267573796630215515 14028597 1 17703242758189103345 14040221 310 17265535120983557636 14790565 3 18337672039293384944 14863182 85 18335143085149827151 15444296 8 17043198501920613150 16728300 4 17534594073047889010 17492 89 18265329509167563059 17909252 39 18196655086206325794 18365409 1 17907860952721058239 18681886 176 18335415820169621936 1979834 28 18341317908260718171 20028762 73 18410292527565807684 20771845 140 18342729750026342627 21197605 99 18261677081642790603 21267235 1 18260833722086249545 21344244 181 18271260407973686134 21344244 246 18269282266513380806 21521721 280 18267590276441121665 2260408 40 17629191611530073371 23559900 14 18048587128280318221 25019877 29 18336547226292792100 255183 313 18195783354206247312 38695281 34 18411418444489119138 4017518 198 18341623650736438222 4280585 95 17471563335676498050 4461854 278 18050303736815579291 46194498 28 18193834843170915563 5265222 85 18264498441602091836 59755656 215 18187649080720020618 6669772 16 18341619235108871430 6700243 42 16620130075822727446 9658208 31 18126562564635136928 > 639.3 14.3 6.67 1.07 22.6 9.06 0.02 -6.33 0.99 -8.97 -2.69 -0.57 0.8 0.49 > 1418.889 > 346.3 > 2 5 10 $$$$