1458357 -OEChem-04252416543D 49 52 0 0 0 0 0 0 0999 V2000 2.9300 2.6812 -0.3589 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 -0.7416 -1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -0.1629 -0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -1.8396 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 -0.2805 0.4131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 0.3486 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 0.4301 -0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.2747 2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6857 -0.1873 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.4101 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 0.0852 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 0.8042 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5108 -0.6632 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 0.1495 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 0.8714 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8432 -1.0046 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 0.5463 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 1.2762 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8404 -1.4074 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 2.5906 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2248 -1.7023 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 0.9759 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 3.8254 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -0.9353 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -1.2214 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 -2.3936 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0575 -2.0489 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1045 -0.6808 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 1.2327 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -0.4722 3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 0.5222 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 -1.1685 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 1.0527 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 -0.0944 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2172 -0.1293 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7098 -1.8284 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 0.5980 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 -2.2965 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9357 -0.6096 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1862 -2.5229 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6394 -0.8216 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9077 -1.9896 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 3.7704 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 4.7237 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 3.9619 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 1.1001 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 -3.3816 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 -2.7142 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 0.0365 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 1458357 > 1 > 1 35 38 20 18 37 31 23 42 41 40 5 36 33 32 21 22 11 39 34 17 13 25 28 6 30 12 26 14 10 19 16 15 27 29 8 9 7 24 4 2 3 > 33 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 0.57 14 -0.15 15 0.05 16 0.06 17 -0.15 18 0.17 2 -0.57 20 -0.14 22 0.44 23 0.18 24 0.71 25 0.05 26 -0.15 27 -0.15 28 -0.01 3 -0.28 33 0.15 34 0.15 37 0.15 4 -0.57 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 > 7.6 > 9 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 18 20 22 rings 5 3 25 26 27 28 rings 5 5 8 9 10 11 rings 6 10 11 12 14 15 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 001640B500000001 > 60.3726 > 45.758 > 10 15 12895355490701363471 10411042 1 18410009910640032044 106641 1 17489303101582158594 10670039 82 15719665486205972799 10917259 69 18190452754875260389 11135609 99 18201437042806821943 11386260 185 16950843725486232957 12166972 35 18201437017068601633 12236239 1 17988928885276214688 12342043 65 16953127454261110281 12516196 113 18411418393735391168 12592606 108 18410854369697338919 12596602 18 17489869332521368378 12645989 146 18335702776088442101 12760667 363 18261680285545851312 13533116 47 18271524307501570777 13540713 4 15938117701885062213 13673619 4 18113054930505398348 13685833 64 18408885135813387734 14068700 675 18272934916369138097 14849402 71 17346026884144877136 14931854 50 17167864115417548978 15183329 4 15140960643106831550 15188451 53 17775286066822795683 15198563 99 16878223052793519052 15320294 125 17632572782190442119 15685185 35 8718528533121184606 15690457 1 18201998841550576623 15706992 2 9295288387200010095 1768 124 17988927743379670182 1813 80 18270698480286362868 18393751 57 12463567378848271452 19841028 212 18340483464676547043 20028762 73 18202284701815861198 2026 5 18336543824336366466 20691028 202 9438817496971476630 20771845 65 18272931656436485672 21033650 10 15647331905579997445 21267235 1 18412262826922927724 21307412 95 17458633332494925339 21585482 111 9799150542669132979 21792934 111 16343983620475101075 22224240 67 11959730477940629269 23389318 12 18335426781695437198 23522609 53 18125473902380041680 23559900 14 17022908998630506764 23569943 247 18041552530527808523 23576562 1 14201973414515811447 25025965 108 18192132808299890434 3004659 81 17748826315617043748 3014063 24 18342739598544587934 4149490 64 18268713986626656395 437815 12 18186803577721870996 57527295 17 17604419683645008737 5758199 1 9439402427960155765 59682541 35 12895070743534670879 5969126 39 18335699395516975204 9953998 17 13110958743599556783 9962374 69 18340479075367514110 > 547.53 24.43 2.73 1.33 0.18 2.08 0.61 -24.92 -2.95 3.51 -0.47 -2.59 0.03 -1.21 > 1181.88 > 305 > 2 5 10 $$$$