5283756 -OEChem-04252422323D 75 77 0 1 0 0 0 0 0999 V2000 7.1381 0.4706 -1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4215 1.6308 0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5660 -0.7282 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4760 1.0714 -2.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 -1.0873 -0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0997 -0.3261 -0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0027 -0.1336 0.5841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6798 1.1582 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 1.2474 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -2.4709 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -0.7594 -1.6108 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3794 -0.6441 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -1.2331 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 -3.0263 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -2.0340 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 0.1156 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -2.2503 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 0.0312 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 0.0952 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3521 0.9391 -0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8209 -0.4950 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2095 0.9095 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 0.1810 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3109 -0.4178 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 1.6106 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6320 -0.5042 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 1.5219 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2777 -0.2900 -0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9811 1.7256 -0.9328 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3633 1.1627 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 2.5297 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -0.4576 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -0.1253 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 1.7960 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 1.5191 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 2.0438 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 1.4770 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -2.4026 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -3.2228 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -0.6095 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -1.5295 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -1.9946 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -0.2996 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 -3.3162 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 -3.9453 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -1.9513 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -2.5033 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 1.1516 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 -0.2360 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -2.4891 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -2.5479 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -2.8776 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 0.9895 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 0.4831 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -0.9443 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 1.9795 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 -1.4790 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 -0.4907 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7355 0.0838 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2326 -1.4757 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2003 1.6939 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 2.6348 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 1.0788 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -1.1198 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1686 -1.0176 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3302 -0.4642 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 -0.9434 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0908 2.7874 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8561 1.2068 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0193 1.2054 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8410 1.7790 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 3.5178 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 2.4294 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1670 -0.6394 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 1.4719 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 58 1 0 0 0 0 2 22 1 0 0 0 0 2 69 1 0 0 0 0 3 28 1 0 0 0 0 3 74 1 0 0 0 0 4 29 1 0 0 0 0 4 75 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 M END > 5283756 > 1 > 2 14 17 3 9 8 16 10 13 5 4 15 11 1 6 12 7 > 25 1 -0.68 12 -0.28 15 0.14 18 -0.15 2 -0.68 20 0.28 21 -0.15 22 0.28 23 -0.14 24 0.14 27 -0.14 28 0.28 29 0.42 3 -0.68 31 -0.3 4 -0.68 53 0.15 57 0.15 58 0.4 69 0.4 7 0.14 72 0.15 73 0.15 74 0.4 75 0.4 > 8 > 13 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 22 25 26 hydrophobe 5 5 6 7 8 9 rings 6 23 24 27 28 29 30 rings 6 5 7 10 12 14 15 rings > 31 > 7 > 0 > 2 > 0 > 0 > 1 > 1 > 00509FAC00000002 > 98.9285 > 66.042 > 10 15 18412545431586956248 10930396 42 18337091455000975056 11136131 41 17823411600550728875 11719270 70 18333453127737081562 12422481 6 16805602543151610550 12838862 33 18334003996216277829 13383668 254 17131568223320756027 13560911 43 17603590742425744133 13673619 4 7925915868160824606 13811026 1 18335423447846403394 13914758 101 16443345355862529388 14251764 18 17168145649937907336 14675019 173 9943519713387559411 14767858 380 14836406930303749458 14955137 171 9511168638701100595 15131766 46 16229168355468528828 15183329 4 17676779694587437645 15289351 153 18339919308654499466 15301273 46 10809341148306244231 16994733 274 17060347275145835339 173720 79 17603591820045004958 18365409 1 16629955654765728484 18608769 82 18262528095622564123 20105231 36 9151174267980602328 20554085 129 18410851071194234722 21150785 3 16558749013950237821 21403212 168 17385719197075840130 21521721 280 17275108327168567383 21796203 349 11671211033610623823 21859007 373 17967807232821407796 24180151 214 15267351721150629270 24771293 8 18342746204083476792 34797466 226 16558758896965404700 3552219 110 13758082917397063267 4258327 124 16773233024215087872 439807 62 8358270241872887656 5381727 24 14056723457694308521 54039377 194 13110960951281428853 5470011 282 14045744824757289968 6004065 56 18273215326130402017 6371009 1 18187653500505781653 6394761 36 13045942399991932785 > 614.49 24.14 2.36 1.69 4.55 0.8 0.25 -12.32 -2.97 -0.08 -0.34 1.41 0.09 2.22 > 1267.925 > 352.7 > 2 5 10 $$$$