60193999 -OEChem-05042400513D 63 66 0 1 0 0 0 0 0999 V2000 0.8524 -5.4368 -2.1348 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 1.1014 -0.5909 S 0 0 2 0 0 0 0 0 0 0 0 0 4.7971 1.8062 -1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -2.5209 2.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 0.8521 1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 2.3386 -2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 1.0072 -0.3507 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8091 -0.0775 -0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 1.7147 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -0.2803 -0.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5718 0.1165 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 2.0677 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 1.4751 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3265 -1.0620 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 2.2431 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.6262 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 2.0812 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 -1.8059 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 1.2569 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 1.9977 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 1.9600 1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 3.6839 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -2.0521 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 1.8139 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 2.2641 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 1.1554 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -2.9032 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 -2.5802 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 1.2583 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 0.2032 1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -4.2824 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -3.9593 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -4.8106 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -0.8494 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 2.3275 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 2.9671 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 -1.8269 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 -0.4480 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 3.1395 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 -2.5249 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -1.1588 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 2.1632 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 0.9692 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 2.6706 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 2.2161 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 0.9432 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 2.5910 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 3.9317 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 3.9136 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 4.3878 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6574 2.5567 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 3.1667 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 2.0134 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 0.6692 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -2.4978 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -1.9322 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -3.0089 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4848 1.7122 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5210 0.3741 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 -0.6960 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -0.1142 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -4.3703 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -5.8827 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 4 18 1 0 0 0 0 4 57 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 8 19 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 60193999 > 1 > 1 21 16 19 9 12 14 13 4 20 15 11 22 6 18 5 2 17 3 8 7 10 > 34 1 -0.11 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.28 19 0.4 2 0.37 24 0.54 25 0.3 26 0.3 27 -0.15 28 -0.15 29 0.28 3 -0.5 30 0.28 31 0.11 32 -0.15 33 -0.15 39 0.15 4 -0.68 5 -0.56 55 0.15 56 0.15 57 0.4 6 -0.57 62 0.15 63 0.15 7 -0.6 8 -0.62 9 -0.66 > 8.8 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 4 15 20 21 22 hydrophobe 5 7 10 11 12 13 rings 6 23 27 28 31 32 33 rings 6 5 9 25 26 29 30 rings 6 8 11 13 16 17 19 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CCF00000001 > 111.4824 > 55.903 > 10074138 170 18116993497399692931 11115154 58 17266913873957150791 11488393 25 18121231878348833523 11578080 2 18057604472311123200 12422481 6 18186809109713244185 12553582 1 17541941331530235142 12788726 201 17913184731977593863 13004483 165 17618227651287923691 13140716 1 18337382751860366023 13383668 362 18261383447782684794 13540713 4 17898857838645224045 13583140 156 16298925637462746820 13692114 37 18269274732865897863 13965767 371 17908184088606623371 14178342 30 18118390977100322368 14790565 3 18411138052023339949 14955137 171 17977380543310063890 15775530 1 17394442503524958909 16112460 7 18413383241850708067 16114785 44 17915173748612285063 17913733 40 18411986832351211273 19301679 30 17904208375310591178 20028762 73 18341604889876580223 20739085 24 18189344467552807380 21033648 29 18059009613484725744 21197605 99 18408893945229896019 22224240 67 18412268354994639697 23559900 14 17607830309074892591 238918 7 18264229018271932675 255183 313 18337103574738878445 283562 15 17687169203845075642 3178227 256 18192992625975098530 4403749 210 18336262470377921177 5104073 3 18189616043015224097 563151 40 18116731775525812344 653340 110 18122904502049155906 6669772 16 18341907242277639758 6691757 9 18267562754643733080 9658208 31 18341620364506175164 9777508 108 18196933494312461040 9896288 288 18122906701452654914 > 650.5 11.84 6.47 1.82 5.18 11.27 0.11 -15.5 5.06 -1.21 -1.72 -0.06 0.37 0.59 > 1363.243 > 375.6 > 2 5 10 $$$$