49851005 -OEChem-05032419233D 81 85 0 0 0 0 0 0 0999 V2000 -2.7917 2.1457 -1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -2.5293 0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 -1.0988 -0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -3.3181 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 1.6742 0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 0.0810 0.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -3.0579 1.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -2.5718 -0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 2.9391 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 4.4973 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 4.3002 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 5.4475 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 3.1543 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 2.9582 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 4.1008 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 4.4966 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 5.6382 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 5.4421 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 1.3676 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 -0.6006 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 -1.8932 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6437 0.0322 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -2.5531 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7471 -0.6279 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0613 -1.9206 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -3.7533 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 -4.2903 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 -3.3135 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 -4.1381 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -1.7598 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -3.8962 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 -1.4666 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -2.4038 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 -0.8404 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9196 0.6603 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -1.6270 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 -1.2752 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 4.6397 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 4.3018 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 6.2638 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 3.1513 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 2.3343 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 2.1330 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 2.7956 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 3.9641 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 4.1413 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 3.6963 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 5.4421 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 6.6040 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 5.6598 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0613 6.4045 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 5.3223 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.0072 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -0.4362 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 1.0290 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5454 -3.5526 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3632 -0.1361 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 -2.4326 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 -3.5944 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 -4.4993 0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 -4.4354 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -5.2730 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -2.3826 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 -3.6951 3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 -4.2124 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -5.1060 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.9597 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -1.7461 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -4.6729 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 -3.9466 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -0.5263 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -1.3452 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 0.9386 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 1.2288 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 0.9832 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 -1.5311 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 -2.6955 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5671 -1.2480 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -0.8330 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -0.9473 -2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -2.3532 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 33 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 53 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 54 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 M END > 49851005 > 1.6 > 1 56 69 13 25 62 36 60 20 71 19 7 44 67 45 12 31 55 2 58 65 14 53 63 8 48 24 41 50 32 11 39 47 61 9 68 57 64 27 10 40 16 4 49 17 30 18 34 59 35 3 23 51 66 6 52 54 21 29 22 38 70 5 28 42 37 15 43 33 46 26 > 30 1 -0.57 19 0.69 2 -0.36 20 0.12 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 28 0.27 29 0.27 3 -0.43 30 0.27 31 0.3 32 0.3 33 0.78 34 0.28 4 -0.57 5 -0.73 53 0.37 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.81 8 -0.66 9 0.3 > 14.4 > 13 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 4 34 35 36 37 hydrophobe 6 10 11 12 16 17 18 rings 6 20 21 22 23 24 25 rings 6 7 8 29 30 31 32 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AA7D00000001 > 103.0629 > 78.557 > 10032420 55 17968641762352312631 10049733 57 18048036564516824098 10653451 467 18196357338052451864 10771551 21 18046053857404776478 11049842 53 17608658541815074437 11059048 146 17186158665431321615 11513181 2 17691958688816847063 11763389 116 17401771220685092382 12788726 201 17906723705832209727 14394314 77 18338242540432029609 14647877 51 18121218946075366995 14932702 115 17825693271761263407 15264996 44 17765733686121535062 15351339 4 18115857525942493635 15705408 1 18266722749139978277 15968369 26 18048579714861044509 16067690 210 18125440813318516911 16988056 13 18339915042934374724 16991981 162 17837490748138403249 17627616 140 17691967484862266679 19311894 1 17331964924240638638 20764821 26 18264795253737795512 21120745 212 18199190594274454221 21792965 11 17903072236037730700 23559900 14 18265325295672835183 238918 7 17187293906896989485 3298306 158 17761768864418888677 3388396 114 18337948974510977542 3525247 154 18409441492797344268 3534868 343 17254801229080577631 437795 96 17760931040827182282 4403749 210 16683991398627330721 463206 1 18408895043786221908 50150288 127 17411607005046941421 50677037 204 18341336595494500890 5171179 24 18049162468935307395 5265222 85 16821097182901266884 6004065 56 18340199820762626310 6371009 1 18116429229508684482 6608658 132 18341051813462076694 9980921 221 18048628974753813430 > 718.04 12.17 10.13 1.68 2.28 11.55 0.05 -13.95 -7.77 4.92 3.25 -0.47 -0.22 2.23 > 1521.74 > 394.2 > 2 5 10 $$$$