58893031 -OEChem-05132415543D 50 52 0 1 0 0 0 0 0999 V2000 -0.8388 1.9972 1.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5707 1.8803 1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8258 0.3185 -0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 0.4219 1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2926 -4.6205 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -2.3071 0.5802 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -2.0067 -0.5135 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2768 -2.2381 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 -1.0780 -2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -0.6497 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -0.2805 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 0.5219 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 0.5642 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 1.2431 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -0.3374 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 -0.6545 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 1.7658 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 1.1783 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 0.3909 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 0.4964 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 2.1427 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 1.6522 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 -3.5926 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 2.2573 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -3.6189 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 1.3496 2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 3.2038 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -2.7831 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -3.1016 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 -2.5330 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -1.4775 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -0.4026 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -1.5413 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -0.9571 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -1.6082 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 2.5943 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 2.9974 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 2.6846 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 3.0568 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 1.4953 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -3.1752 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -4.6520 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -3.0573 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0890 -0.2731 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 2.0798 3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 0.5198 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 0.9852 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 3.6323 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 3.1899 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 3.8282 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 44 1 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 58893031 > 0.8 > 1 11 3 13 8 10 14 12 4 15 5 9 2 6 7 > 32 1 -0.36 10 -0.14 11 -0.14 12 0.03 13 -0.03 14 0.08 15 -0.15 16 -0.14 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.54 21 -0.15 22 -0.12 23 0.57 24 0.14 25 0.06 26 0.28 27 0.28 3 -0.53 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 44 0.45 5 -0.57 6 -0.73 7 0.44 9 0.14 > 4.6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 6 11 12 14 15 18 19 rings 7 10 13 16 17 20 21 22 rings 7 7 8 9 10 11 12 13 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 36 > 0382A2E700000001 > 110.944 > 45.693 > 10090160 65 18410002226705435261 11370993 70 18187362130071535635 11640471 11 18059296444153778585 12236239 1 18342171189387326276 12553582 1 17327454727522265895 12592029 89 18187917361541373597 12788726 201 18122897904753029598 13140716 1 18338802204244781076 13583140 156 17023467576481339528 13965767 371 17555186748176999433 14787075 74 18267857457993219031 14910302 57 12613572586933277304 16945 1 18263639572189963095 17980427 23 16691028784187857377 19765921 60 18343022155631400969 20691752 17 18263088738407907788 20715895 44 17336185966855172929 20739085 24 18115036186530273180 21756936 100 18340494473347678460 22149856 69 16412384054652474393 23419403 2 17123963093852151491 23559900 14 17056116213042713341 298252 57 17775278391452877303 3759504 43 18263644120444492812 394222 165 18198340658900729587 4058900 60 18188215303391354252 4340502 62 18333734615825125175 4409770 3 18047473618837465206 469060 322 16744252298008412820 474 4 18410292471594037380 59755656 520 18334575772126870006 633830 44 18341897337919115172 7097593 13 17761494686438503235 9981440 41 17917142914335207422 > 521.32 7.15 4.29 2.04 3.45 4.63 -0.21 -7.16 -0.45 -1.37 -2.12 -0.78 0.71 -0.81 > 1120.292 > 283.8 > 2 5 10 $$$$