91458 -OEChem-05042411233D 46 48 0 1 0 0 0 0 0999 V2000 0.0746 -0.8986 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 0.7809 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -2.2001 0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2519 1.0260 0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -2.7421 -0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 -1.4162 -0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.8193 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 1.1012 -3.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 3.1132 1.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -0.4442 -0.6268 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6090 -0.6088 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0675 -0.9002 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8595 0.7608 0.8509 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3258 1.0394 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -0.6258 0.0233 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4256 -1.3337 -0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7700 -0.9713 -0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1726 1.6900 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 0.5409 0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6701 1.1240 0.8074 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5194 -1.7224 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 1.6495 -1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -2.4276 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 2.6459 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -1.0154 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -0.8476 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.1879 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 0.8582 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 -1.0182 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -1.0916 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -1.4853 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 2.7598 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 1.0089 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 0.7343 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 -1.9974 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.4670 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 2.7345 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -3.2905 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 3.0886 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 2.9815 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 0.3450 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -2.9782 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -2.3736 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 0.4176 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 1.2926 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 4.0831 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 22 1 0 0 0 0 8 45 1 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 91458 > 0.8 > 1 70 32 64 43 25 66 37 31 61 40 10 15 59 58 69 26 46 23 30 5 47 3 53 16 12 14 42 54 63 45 55 11 7 50 57 8 22 68 62 34 48 21 29 2 28 65 60 51 36 41 4 6 19 56 52 38 9 27 33 24 39 13 49 44 17 35 20 67 18 > 33 1 -0.56 10 0.14 11 0.14 12 0.56 13 0.42 14 -0.28 15 0.56 16 0.28 17 0.28 18 -0.29 19 0.28 2 -0.56 20 0.28 21 -0.29 22 0.42 23 -0.07 24 0.28 3 -0.36 32 0.15 35 0.15 38 0.15 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 5.8 > 18 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 10 11 13 14 18 rings 6 2 15 16 17 19 20 rings 6 3 10 11 12 21 23 rings > 24 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0001654200000001 > 57.5063 > 91.59 > 10165383 225 17898297091360997093 10366900 7 18335137613361894662 10369192 42 17979643656611322500 10608611 8 18411701018945653266 1100329 8 16825309910051738394 11045977 3 18410580578485497809 11132069 177 18113623369959500599 11370993 144 18412831274060071353 11595378 159 16805035207819892940 11640471 11 16271927133626215646 12633257 1 18335412478431143696 13402501 40 18409449176245455592 14223421 5 18336263556244394259 14251757 17 18338517435170417258 14866123 147 16106143492051223138 15163728 17 15624842452465382609 15295992 7 18342462551504820265 1813 80 17023188292238182077 19049666 15 18335980848717928382 19930381 70 17696742629944921897 20600515 1 16882711504108314427 21033648 29 18114168693225312277 21486144 27 18412541015948995823 23175994 123 18129954377153429686 23419403 2 17178813331527301447 23557571 272 18041275594835253843 23559900 14 18334019422968444502 3524813 1 18334295327504479753 5104073 3 18410293618566798426 6049 1 18335419110134792382 6287921 2 18047479107990117164 81228 2 17896040013169693827 90316 7 17385994122554380981 9709674 26 18340488957944986651 > 441.08 9.28 2.89 1.65 3.4 0.11 -1.05 0.43 2.18 0.4 0.68 -0.79 0.84 2.34 > 927.942 > 244.5 > 2 5 10 $$$$