156460 -OEChem-12282220073D 55 57 0 1 0 0 0 0 0999 V2000 -0.2225 2.2351 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 -1.1119 2.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 -2.0245 -1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 -2.5478 -0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -1.3252 0.7278 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4287 1.0593 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -1.4548 0.0617 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8219 -0.1390 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7096 -0.1256 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 1.1720 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 2.3697 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -0.1474 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 -2.6038 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 1.0461 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 2.9977 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 3.3834 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -1.3120 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 1.0792 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 -0.0839 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -1.2799 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 -0.0475 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -0.2926 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 -0.1819 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0431 -0.4058 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 -0.2590 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 -2.1375 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6859 -0.0064 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -0.2863 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 1.5242 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 1.9268 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -2.8078 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 -3.4675 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 -2.5316 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 3.9039 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 2.3139 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 3.2640 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 4.2747 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 3.7133 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 2.9568 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.9833 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -2.9812 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 2.0200 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -2.1878 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1672 -0.7881 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 0.9234 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 -1.2869 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 0.4320 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 -3.2040 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -0.9188 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 0.8104 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 -1.4069 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 0.3161 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7786 0.7443 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0896 -0.4244 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -0.9873 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 40 1 0 0 0 0 3 7 1 0 0 0 0 3 41 1 0 0 0 0 4 17 1 0 0 0 0 4 48 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > 156460 > 0.8 > 2 8 11 13 14 12 4 9 16 6 15 3 1 10 5 7 > 22 1 -0.36 10 0.14 11 0.42 12 0.03 14 0.08 17 0.08 18 -0.15 19 -0.14 2 -0.68 20 -0.15 21 0.14 3 -0.68 4 -0.53 40 0.4 41 0.4 42 0.15 43 0.15 48 0.45 5 0.28 6 -0.28 7 0.42 8 -0.17 > 5.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 donor 3 11 15 16 hydrophobe 4 21 22 23 24 hydrophobe 6 1 6 8 11 12 14 rings 6 12 14 17 18 19 20 rings 6 5 6 7 8 9 10 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 12 > 0002632C00000002 > 67.411 > 60.953 > 10 15 18342733036572784944 10319926 262 18270110194658290514 10411042 1 18196648721386793351 10675989 125 16898205340599209700 10967382 1 17981054325422755917 11135609 187 18051967022946179029 11315181 36 18113337518400598140 11578080 2 17559395747528233755 12236239 1 17894351086258000700 12403259 415 17846505782114885214 12596602 18 17822008744510145584 12838862 33 18340759352686795317 12839892 36 18410009901706972010 13140716 1 18197222653054170871 13403585 85 18413384333268292848 13540713 4 18057053402184397558 13862211 1 18338800129680982551 14178342 30 18267033756016532932 14844126 61 18409448094072258259 15042514 8 18339365278557569094 15183329 4 9223241763040877344 15685185 35 17029962521523753324 16945 1 18199208251380484029 17349148 13 17458354039377015422 17780758 139 18186799188618521114 18927931 339 18410296908363897646 20775438 99 12041978543498196873 21033648 29 17631435814216304104 21267235 1 18339377352237807967 21756936 100 13758071913769432470 21792934 111 18412260670876128201 22182313 1 18129392501242552478 2334 1 18196661919826139925 23402539 116 18335421287451349911 23559900 14 18053119336763976078 2748010 2 17981342092331272791 2838139 119 14620791618203286322 335352 9 18410579509460608549 34934 24 18337113363486070167 350125 39 18412548738717536156 392239 28 18272939340406602744 4409770 3 18260820472122386045 5104073 3 18267317588924813537 9709674 26 18198073473491254943 > 491.01 14.39 3 1.23 37.14 1.52 0.2 -4.94 7.07 -4.8 -0.09 0.07 -0.07 0.31 > 1040.733 > 274.2 > 2 5 10 $$$$