101233894 -OEChem-12061804023D 84 88 0 1 0 0 0 0 0999 V2000 -1.0794 -1.5986 -0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -2.1430 0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 3.7615 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 2.7004 -1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 2.5626 -2.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -0.9319 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 0.2278 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -1.4174 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 -3.4661 0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2657 1.7975 0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 0.3175 1.2931 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2330 1.3514 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7974 1.5258 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4959 0.1036 -0.1156 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6062 0.9025 0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5193 -1.0257 1.0667 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7399 0.1439 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 2.6314 0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0488 -0.8453 1.0255 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1136 2.3602 -0.0272 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0580 0.1726 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 0.9174 0.9761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0971 0.7957 2.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 2.4536 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 2.1383 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -0.6224 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 0.0415 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -0.3109 1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 1.3202 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 2.1980 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 0.3149 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 -1.1067 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 0.9180 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9047 2.1747 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -2.8447 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -0.1091 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 -2.8229 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 1.6243 -0.8656 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0997 -3.2300 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -4.0087 -1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2434 -4.3435 -3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -4.6285 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 0.9286 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 -0.3514 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -1.6764 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 2.9329 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -0.4107 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 3.0850 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 1.7545 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 1.0886 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 1.6425 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -0.0013 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 1.9143 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 2.9729 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 3.2487 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -1.2637 2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.4436 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -0.0092 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -0.9929 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4285 1.4077 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 2.9513 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 1.2516 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7445 -0.5080 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9855 0.3000 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9203 -1.3237 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 -1.9877 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 -1.0022 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 4.4964 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 2.6931 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 2.7086 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 2.8369 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 -3.7419 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 -2.2522 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -3.1789 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4438 2.1560 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -2.8207 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 -1.9336 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0893 1.7972 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 -5.7090 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 -3.9715 -3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 -3.9015 -3.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 -4.2143 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -5.4282 -3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -4.4555 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 37 1 0 0 0 0 2 19 1 0 0 0 0 2 35 1 0 0 0 0 3 18 1 0 0 0 0 3 68 1 0 0 0 0 4 20 1 0 0 0 0 4 69 1 0 0 0 0 5 25 2 0 0 0 0 6 28 2 0 0 0 0 7 36 1 0 0 0 0 7 38 1 0 0 0 0 8 36 1 0 0 0 0 8 77 1 0 0 0 0 9 37 2 0 0 0 0 10 38 1 0 0 0 0 10 78 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 26 2 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 29 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 22 28 1 0 0 0 0 22 33 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 36 2 0 0 0 0 34 38 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 37 39 1 0 0 0 0 38 75 1 0 0 0 0 39 40 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 83 1 0 0 0 0 42 79 1 0 0 0 0 42 82 1 0 0 0 0 42 84 1 0 0 0 0 M END > 101233894 > 1 > 1 4 2 3 > 43 1 -0.43 10 -0.68 11 0.14 13 0.06 15 0.14 16 0.28 17 -0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.14 22 0.2 25 0.49 26 -0.14 28 0.49 29 -0.29 3 -0.68 30 -0.14 33 -0.28 34 0.14 35 0.28 36 0.15 37 0.71 38 0.56 39 -0.14 4 -0.68 40 -0.28 41 0.14 42 0.14 5 -0.57 56 0.15 6 -0.57 60 0.15 61 0.15 68 0.4 69 0.4 7 -0.36 76 0.15 77 0.45 78 0.4 8 -0.53 9 -0.57 > 6.8 > 19 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 3 21 31 32 hydrophobe 3 40 41 42 hydrophobe 5 15 17 22 26 28 rings 5 7 33 34 36 38 rings 6 11 12 13 14 16 19 rings 6 11 12 15 17 18 20 rings 6 13 14 21 25 29 30 rings > 42 > 10 > 1 > 0 > 0 > 0 > 1 > 9 > 0608B4E600000001 > 169.4162 > 96.614 > 10675989 125 16960107905936855333 10906281 52 18335422310297378521 11135926 11 18271526390454785629 11285246 1 17340089623374058647 11488393 25 18196935461381472439 11513181 2 18193556658007200900 12107698 1 17823984639228515547 12788726 201 18340762642125836057 13140716 1 18263362663480990945 13383661 66 17845086458205787599 133893 2 17983589506572379339 13782708 43 17561089086030319828 13911987 19 18202566202187088145 14674994 50 17630604741964974942 15064986 96 18190770642636434715 15484559 13 18118657973241437037 15840311 113 15792283771144802695 15876981 60 17096654386357192535 17980427 23 13190350037055322633 18603816 31 17060340747444339886 18608769 82 17313674866324249105 18681886 176 18339635762781482633 19319366 153 17821719564182621818 20028762 73 18129652140874932207 20511986 3 17822274813365728216 20764821 26 17111568892104592474 20775438 99 16475112721302123183 21033648 29 18059850718494692008 22393880 68 18114459058625907536 23559900 14 18129941299168405200 3298306 158 18341323414282476255 44249763 50 18124305263300836312 44802255 64 18336554931891336518 5080951 261 18046034273166718436 5081480 168 17838061408043164645 5085150 59 18342447137352945946 5265222 85 18339645662807616060 > 805.65 12.09 4.92 2.27 6.92 5.64 -0.12 -5.92 2.64 0.96 2.9 -0.55 1.06 1.71 > 1738.945 > 431.5 > 2 5 10 $$$$