54649888 -OEChem-05181319393D 68 71 0 1 0 0 0 0 0999 V2000 -2.0666 -5.0133 -1.3138 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 0.6574 -0.9273 S 0 0 1 0 0 0 0 0 0 0 0 0 5.1303 -0.7336 -1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.2864 -2.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 3.5767 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 0.7890 0.1795 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.6449 1.5707 0.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 0.2815 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 -0.3599 0.4995 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0824 0.2010 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 2.0317 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 1.5821 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 2.1263 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 -1.4940 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9584 1.3186 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 2.2211 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 0.8522 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -0.0489 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 1.5978 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 0.0723 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 -0.4120 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 2.3352 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 1.6314 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -1.1892 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 2.3411 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 3.0849 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 1.3703 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 1.0856 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -1.8285 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 -2.5986 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 -2.4282 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -3.9684 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -3.7979 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 -4.5681 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -0.6900 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 2.6639 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 2.6081 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 3.1432 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -2.3563 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -1.9826 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 1.1837 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8934 1.8844 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3639 2.8393 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 2.7245 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 0.2739 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 0.9818 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0443 -0.5446 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 -0.6916 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7356 0.5762 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9132 -0.9269 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 3.4122 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 0.5616 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 -1.0803 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -0.2985 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 3.6593 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9102 1.6657 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 3.5295 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 0.0369 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 1.1652 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 1.6968 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 0.3126 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 1.9632 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7976 3.2547 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -2.1334 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -1.8455 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -2.0756 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -4.2644 2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -5.6340 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 4 24 1 0 0 0 0 4 66 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 21 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 22 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 57 1 0 0 0 0 26 63 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 56 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 54649888 > 1 > 1 30 42 40 32 22 11 36 8 26 25 12 18 21 19 38 2 17 31 28 6 13 7 16 33 20 24 27 41 5 3 29 10 35 34 23 9 37 39 4 15 14 > 31 1 -0.11 10 -0.14 11 0.41 12 -0.14 13 0.3 19 0.19 2 0.37 21 0.31 22 -0.15 23 0.4 24 0.28 25 0.54 3 -0.5 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.68 5 -0.57 51 0.15 52 0.37 6 -0.6 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 7 -0.73 8 -0.62 9 0.41 > 9.8 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 19 26 27 28 hydrophobe 5 6 9 10 11 12 rings 6 13 15 16 17 18 20 rings 6 29 30 31 32 33 34 rings 6 8 10 12 21 22 23 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0341E42000000001 > 111.3771 > 55.902 > 102385 1 17760932139986135609 10319688 67 18268686442637202976 10906281 52 18341905133474810324 11007060 377 18343585174505090585 11135926 11 18335133147593003829 11136131 41 18042675126908728051 11421498 54 17559679443404060609 11488393 25 17842573846529484383 11991303 11 18115308998061490751 12440605 4 17614580549606994769 12597179 24 18343586243909456678 12788726 201 18191859235445072186 13692114 37 18129085883031301098 13911987 19 18334564742725363269 140371 6 17182210856157848441 14040221 310 17628909321258311844 14068700 686 18263643961916402869 14190465 44 18267293417540701984 14790565 3 18408885105448339249 14955137 171 17759232999521302890 15131766 46 15215017283024168652 15849732 13 17385724707719503236 15927050 60 18410571790682535522 16993438 75 18198620132460149598 18681886 176 18261386789045999665 19311894 1 18271236248952113727 20028762 73 18198898111243777487 20775438 99 18131063801503007038 21133410 62 18189032297631794919 21344244 181 18129956584640506894 21521721 280 18411708664357037033 22393880 68 18122065299973595621 23516275 137 16844474673156163567 23569917 315 18336546032176222042 249057 3 18260832601458377380 3178227 256 18334869329021106369 354706 35 18189594100802125991 4258327 124 17823998899122091868 5171179 24 17625818640542151649 59755656 520 18335413590980517356 6036956 94 16964924290710183804 6669772 16 18412264995618200734 > 676.94 14.88 5.67 1.63 1.33 7.55 -0.38 -14.48 -3.16 3.78 0.25 0.07 1.4 0.53 > 1418.272 > 389.2 > 2 5 10 $$$$