70695727 -OEChem-04262409493D 46 50 0 1 0 0 0 0 0999 V2000 -0.8621 0.9221 -1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 2.5500 0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 -2.4886 -0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 -1.2479 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 -2.6895 0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 -0.9892 -0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 1.6842 0.5032 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3841 0.6067 0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5798 1.6000 -0.6917 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 1.1129 0.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4534 0.5945 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 2.9425 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 0.8644 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 0.5494 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -0.5254 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 1.5881 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -0.8246 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 1.4026 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 -1.1507 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 0.9305 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -1.3455 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2122 -0.4423 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 0.8818 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3534 -0.4922 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7268 -2.5429 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -3.4911 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 1.5649 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -0.3721 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 2.5956 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 0.8641 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 1.3405 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -0.3851 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 3.4278 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 3.6811 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.1121 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 2.6695 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -1.4376 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 2.4763 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0556 1.4848 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 1.5576 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3223 -2.9969 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7950 -3.1763 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0973 -0.2538 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -4.5312 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 -3.4361 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -3.2517 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 70695727 > 0.8 > 1 17 5 15 8 11 14 20 16 21 25 6 4 18 12 7 3 19 9 2 23 22 26 10 24 13 > 31 1 -0.56 10 0.42 11 0.28 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.56 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.08 25 0.56 26 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.45 5 -0.36 6 -0.53 9 0.42 > 4.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings 5 3 4 19 22 25 rings 6 13 15 16 19 20 22 rings 6 14 17 18 21 23 24 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0436BB2F00000001 > 89.6695 > 56.408 > 11045515 52 18187082802537197732 11089746 13 10879990250974986724 11524674 6 17132114650218276703 117089 54 17699300871650008382 11763715 3 18190482492622013668 11796584 16 18341615862863282940 11963148 33 18335975411780676370 12107183 9 18271536295451730625 12422481 6 16702020816604700580 12516196 113 18342457058094182776 12596602 18 17274822505711353474 12633257 1 16917070027121635583 12788726 201 17845658027994606208 13103583 49 18060149725743922561 13402501 40 18410576201408012027 13533116 47 18196650907693263371 13544653 18 18334582334251485209 1361 2 17968667137282958524 13690498 29 18187080646563114341 13740256 8 18412545418211625761 13782708 43 17603863339725627106 13911852 28 18341043039133794175 13911987 19 13984668044270580205 14251764 30 18409729560226600428 14341114 176 18271527602057971929 14420673 8 18341899545944008239 14617045 38 18408890645866674938 14950920 106 17488470848621239355 15183329 4 18409729551974607643 15537594 2 18272928345322057894 15799311 1 18337125496098943883 15927050 60 17624412378672202100 17492 89 18196088833908545190 17844677 252 18412269440798744505 17909252 39 18270959047383304370 1813 80 17603864516024472373 20157964 124 8358265842876589616 21033648 29 15195286378853672329 21267235 1 18341337750867109228 21475661 188 10447927282715829722 22950370 63 18411420600546948928 23522609 53 18123502515974007857 23559900 14 18339633555869834393 239999 70 18202285806175512404 25222932 49 18343015627492484742 3004659 81 18261110760297816322 314194 84 18411979208530929583 33382 64 18409732858946100352 335352 9 18411698769474982293 3421961 26 18342452690117944992 3737641 26 18335701598444723379 4073 2 18334018332015122531 439807 62 18260829267487680403 444735 86 18260534637126706995 44880168 125 17060055896312377726 46194498 28 17531526598050552292 463206 1 18338233881298361218 465052 167 18131356331904404116 5104073 3 18131066017653072152 54039377 194 18202289061956382870 636775 8 18200888284216455862 7970288 3 17688304587188596450 8863177 126 18342736364001587051 999808 66 18114195159272375731 > 499.85 15.09 3.19 0.98 2.74 1.69 -0.17 10.18 -0.23 -0.52 0.71 -0.23 -0.22 -0.04 > 1116.819 > 268.2 > 2 5 10 $$$$