382514 -OEChem-03292408593D 46 50 0 0 0 0 0 0 0999 V2000 -1.8816 1.9575 -0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -1.9575 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 2.6239 -0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -2.6236 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2713 -1.2916 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 1.2915 -0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6743 1.4447 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 -1.4444 -0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 2.5731 2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -2.5734 2.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -0.2514 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 0.2513 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 1.0405 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 -1.0405 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 1.3216 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -1.3216 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -0.1063 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 0.1062 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 1.2640 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -1.2639 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 -0.9825 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 0.9825 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 1.8301 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -1.8302 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -0.4419 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 0.4419 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 0.9399 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4061 -0.9400 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 3.1539 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 -3.1539 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 4.5704 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -4.5702 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -2.0590 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 2.0591 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 2.9054 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 -2.9055 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0858 -0.7593 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0861 0.7589 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 2.4163 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 -2.4160 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 4.5966 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 4.9804 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 5.1760 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 -4.5959 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -4.9807 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -5.1757 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 25 1 0 0 0 0 5 37 1 0 0 0 0 6 26 1 0 0 0 0 6 38 1 0 0 0 0 7 27 1 0 0 0 0 7 39 1 0 0 0 0 8 28 1 0 0 0 0 8 40 1 0 0 0 0 9 29 2 0 0 0 0 10 30 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 23 35 1 0 0 0 0 24 28 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 41 1 0 0 0 0 31 42 1 0 0 0 0 31 43 1 0 0 0 0 32 44 1 0 0 0 0 32 45 1 0 0 0 0 32 46 1 0 0 0 0 M END > 382514 > 0.8 > 1 2 3 4 > 36 1 -0.28 10 -0.57 13 0.14 14 0.14 15 0.08 16 0.08 19 0.14 2 -0.28 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.08 29 0.66 3 -0.23 30 0.66 31 0.06 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 39 0.45 4 -0.23 40 0.45 5 -0.53 6 -0.53 7 -0.53 8 -0.53 9 -0.57 > 4 > 13 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 5 1 11 13 17 19 rings 5 2 12 14 18 20 rings 6 11 12 13 14 15 16 rings 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 0005D63200000001 > 76.4153 > 66.384 > 10675989 125 17109307205756558189 10906281 52 18269857379132870916 10930396 42 18192123016021375272 1100329 8 18410856589704560669 11112241 14 16484416672785221552 11578080 2 16986577917555239210 11607047 403 15618016993570703751 12166972 35 18260271824362808588 12516196 113 18272367551368300812 12788726 201 18268147548895397378 13140716 1 18122626329516965993 13402501 40 18410573980856484020 140371 6 18271257062031066860 14787075 74 18410572859885889527 14790565 3 18336550408641940101 14849402 71 18341620355953729065 15196674 1 18410855430063391062 15927050 60 17696748132030357340 18608769 82 18261961834149013787 18681886 176 18201708553669927691 20028762 73 18343860044154903167 20642791 105 17976809897123505200 20642791 239 18191609616779106268 20832881 197 18343018874392684529 21033648 29 18187909690946691365 21133410 127 17827062220148582341 21267235 1 18340493279240976558 21279426 13 18338798914062254661 21703447 108 17835793475905736298 23559900 14 18341042012842546521 24771293 8 17844508085320055592 283562 15 18123755244902651408 3004659 81 18334014957025292014 3178227 256 18336560339302271233 335352 9 18410573980856484461 3383291 50 18408321103070253370 350125 39 18411419518811542757 4073 2 18113907073465380643 4093350 32 16415203420833878256 4258327 124 17241915214346622502 4340502 62 16298392326925134818 484989 97 18262524813882564259 5171179 24 18054226806602186650 5486654 2 18336270050662311382 59755656 520 18113615677193785687 6138700 20 18337391530705239686 9709674 26 18195523924858738463 > 599.85 12.8 4.42 0.98 0 0 0.51 0 -3.05 0 2.22 0 0 1.17 > 1374.079 > 312.1 > 2 5 10 $$$$