637122 -OEChem-04192413523D 67 73 0 1 0 0 0 0 0999 V2000 -2.4162 1.0120 0.9506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -1.3368 0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.8630 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -1.3121 -1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1409 1.3406 1.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 4.3273 2.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -1.9406 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -4.7984 3.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3978 2.7286 -1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9433 -2.0280 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9652 0.5109 -1.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -2.1045 -0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5185 -1.5204 -2.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -0.3613 -0.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6995 -0.2282 -1.0696 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6791 -0.1477 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0505 0.9045 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -1.5594 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 1.4925 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 1.4847 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -1.9518 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 0.0304 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 2.6265 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 3.2609 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 2.3296 0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4309 1.6621 -0.4180 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9441 2.6389 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 3.2032 1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -2.2650 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -3.0408 1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -1.0887 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 1.3107 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 0.8083 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -3.3501 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 -3.7373 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9109 1.4723 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 -0.9273 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6969 0.3533 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 -0.2688 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 1.1027 -2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -1.0537 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 0.3180 -2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 -0.7603 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -0.4852 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 0.6900 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 4.1866 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 3.4985 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 2.8948 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 2.4478 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 3.0944 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -1.0847 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -3.3483 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -2.0915 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0154 2.1975 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 -3.8993 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 0.8365 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 4.7554 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -2.5427 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -0.5559 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 1.9392 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -5.1621 3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 0.5515 -3.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 2.6531 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 -2.8262 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3556 -0.3706 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9631 -2.7431 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0144 -1.9799 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 51 1 0 0 0 0 5 25 1 0 0 0 0 5 56 1 0 0 0 0 6 28 1 0 0 0 0 6 57 1 0 0 0 0 7 29 1 0 0 0 0 7 58 1 0 0 0 0 8 35 1 0 0 0 0 8 61 1 0 0 0 0 9 36 1 0 0 0 0 9 63 1 0 0 0 0 10 37 1 0 0 0 0 10 64 1 0 0 0 0 11 38 1 0 0 0 0 11 65 1 0 0 0 0 12 41 1 0 0 0 0 12 66 1 0 0 0 0 13 43 1 0 0 0 0 13 67 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 29 2 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 33 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 31 37 1 0 0 0 0 31 53 1 0 0 0 0 32 36 2 0 0 0 0 32 54 1 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 39 41 1 0 0 0 0 39 59 1 0 0 0 0 40 42 2 0 0 0 0 40 60 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 62 1 0 0 0 0 M END > 637122 > 0.8 > 1 7 6 8 2 3 5 4 > 61 1 -0.36 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 0.29 15 0.28 16 0.7 17 -0.14 18 -0.14 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.14 23 -0.14 24 0.14 25 0.28 26 0.42 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 0.08 36 0.08 37 0.08 38 0.08 39 -0.15 4 -0.68 40 -0.15 41 0.08 42 -0.15 43 0.08 5 -0.68 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.45 58 0.45 59 0.15 6 -0.53 60 0.15 61 0.45 62 0.15 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 7 -0.53 8 -0.53 9 -0.53 > 3.4 > 22 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 14 15 16 17 19 rings 6 17 19 20 23 27 28 rings 6 18 21 29 30 34 35 rings 6 2 14 15 16 18 21 rings 6 22 31 32 36 37 38 rings 6 3 20 23 24 25 26 rings 6 33 39 40 41 42 43 rings > 43 > 5 > 0 > 0 > 0 > 0 > 1 > 994 > 0009B8C200000001 > 149.4044 > 113.307 > 10165383 225 17895193281546465191 10190108 129 18116439331556829131 10290309 65 17477214186110525920 10693767 8 17703501181675324973 11991303 11 17386011727404339947 12124843 1 18411429401456841196 12202916 173 18272650135164304206 12440610 7 17976250567257698308 12633046 712 18051440618356925488 12788726 201 18270694056506425456 1361 87 18195835010047149070 13782708 43 18340767169331829223 13811026 1 18059852862136825300 14068700 675 18201158754943796776 14400156 260 17983017748348201921 14931854 50 18338245881863676422 15160629 131 17773890696178384070 15351339 4 18336821992672497858 15629462 23 17917445224208639193 18681886 176 17774426236167070687 20775438 99 17342068731439998718 21133410 230 17533813569636878659 21279426 13 18411419544026821897 21814621 53 16917345952916230163 22393880 68 18270386292177586949 22440779 20 16665180794673740490 23536364 44 18201435822988903117 23559900 14 18339653359916524300 23569943 247 17845949428298385590 244849 19 18053667163636173362 25223398 141 17604445118420281939 3298306 158 18337381725537203891 3383291 50 18130792256817848606 3633792 109 18261117357526287292 4058900 60 17895198740629168523 45266715 3 18343579677458290466 508180 173 18202562869841346785 5265222 85 17896050994883877622 9658208 31 18188766296171641123 9981440 41 16405035360068709609 > 808.62 16.74 4.53 2.66 4.28 1.49 0.02 0.13 -18.57 -0.54 4.97 -1.86 0.4 2.06 > 1848.229 > 412.5 > 2 5 10 $$$$