24790197 -OEChem-03292404353D 42 44 0 1 0 0 0 0 0999 V2000 -5.2692 1.2352 -1.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -2.1638 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -1.3193 1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 0.1008 0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 -0.2377 0.2776 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -1.3439 1.4261 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -0.5717 -0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8175 1.1172 -0.6177 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3534 2.2905 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 2.2014 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 -0.2299 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 0.8424 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -1.2576 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -1.2593 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 -1.1797 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -1.2213 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -1.1822 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 0.2981 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 1.5101 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 -0.7021 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 0.6204 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 1.6825 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9103 0.7700 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9081 1.1380 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5502 3.2407 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 2.2942 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5823 2.9989 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 2.3579 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -0.4298 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6232 -1.0361 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 0.8243 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 0.7016 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 2.0876 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -1.1026 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -1.3823 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -1.9638 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 2.3224 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -1.6853 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 2.6235 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0994 1.5842 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3362 -0.1472 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 0.9838 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 33 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 20 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 24790197 > 1.2 > 1 60 85 73 22 40 16 94 28 35 53 54 19 30 15 27 38 51 64 17 86 11 20 52 63 55 12 48 92 18 25 41 34 21 49 67 14 26 59 88 44 58 9 62 10 50 97 6 80 42 2 47 98 72 46 61 7 43 23 65 89 5 8 33 74 84 99 93 83 96 68 24 70 32 77 31 79 3 90 91 39 36 57 37 45 81 4 87 95 75 69 56 82 66 13 71 29 78 76 > 26 1 -0.68 11 0.3 12 0.3 13 0.72 14 0.2 15 -0.15 16 -0.04 17 0.46 18 0.08 19 -0.15 2 -0.57 20 0.16 21 0.17 22 -0.15 23 0.14 3 -0.02 33 0.4 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.66 6 -0.41 7 -0.62 8 0.28 > 6.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 3 6 14 15 16 rings 6 5 8 9 10 11 12 rings 6 7 18 19 20 21 22 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017A44B500000001 > 52.7071 > 45.674 > 10411042 1 17907859858138296223 106641 1 16515692169256714067 10670039 82 18271524212801482329 10730089 173 18342459239905946489 11089746 13 18413387640308532752 12596602 18 17022621987493654136 12760667 363 7925626692497305657 13167372 99 18409448086041232552 13288520 33 10231757782046932355 13668630 136 13614520766246970220 13690498 29 17559382759838047599 13782708 43 10735888244675975996 14251751 18 8502366737306273169 14251752 14 18272932713630507418 14739800 52 18336531755545960432 14933364 13 18412548725541951126 14950920 106 13984962726677999445 15183329 4 18201721743440471970 15716309 27 8935001464865969206 15778101 99 18411421717596960123 16110190 28 11242261748499142553 17780758 139 10809338941157414343 17844677 252 18266749154514315458 19784866 240 11815891275994345787 20281389 69 18333732420616808528 21033648 29 18339916138968797408 21054139 6 11959733755211705276 21150785 3 15051732006570263176 23198884 109 17988924453238912013 23559900 14 16343415215613111490 2838139 119 18343018865607648961 312425 54 10665494206692049028 351380 3 10664098947927223989 4015057 19 13398620706183462106 4073 2 18187652453087610386 441001 317 18412545409995951795 5104073 3 11530752735224716694 5385378 56 17458339711577606994 5718773 13 11743575254196646180 59682541 35 10809342287664672404 59755656 520 17894347791269674331 6327066 14 18339359648635970949 6328613 192 18188218701533704036 9953998 17 11530478939116774575 > 434.91 19.49 2.18 1.07 20.63 0.5 -0.05 10.79 -4.6 -2.15 0.06 -1.07 -0.02 0.16 > 922.644 > 241.5 > 2 5 10 $$$$