60158890 -OEChem-03282422333D 58 62 0 1 0 0 0 0 0999 V2000 2.5019 -2.9854 -3.5468 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 0.4391 3.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -2.2012 -0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 -0.2374 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -0.2112 -2.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -1.2333 2.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -0.7542 1.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 1.9420 0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -1.1018 2.1839 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -0.2300 0.8602 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7180 -0.2125 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 1.1678 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 1.3348 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 1.8975 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -1.1703 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -0.2195 2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -1.6620 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 3.1704 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 3.1710 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -0.8436 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -0.6316 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -1.5477 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 -2.5510 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 4.3268 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -1.3942 3.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 4.2737 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -2.4436 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 -2.9447 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 5.4365 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 5.4080 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -2.9327 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 -0.5736 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -4.4149 -1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 -0.0712 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -1.7730 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 1.7679 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 1.6697 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 1.6582 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -1.1322 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -2.9330 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 4.3638 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 -1.0912 2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -2.4665 3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 -0.8452 4.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 4.2535 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -3.6413 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 6.3302 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 6.2812 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -2.6757 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5757 -2.6775 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -0.1043 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 -1.6615 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -5.0055 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5722 -4.6834 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -4.6857 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4119 -0.3118 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3779 -0.5181 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 1.0135 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 32 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 38 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 26 2 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 29 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 60158890 > 1 > 1 6 10 2 4 7 5 3 8 9 > 40 1 -0.11 10 0.65 11 0.39 12 -0.33 13 0.18 14 -0.18 15 -0.14 16 0.57 17 0.12 19 -0.15 2 -0.57 20 0.66 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 0.3 26 -0.15 27 0.11 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 0.28 32 0.28 35 0.36 38 0.27 39 0.15 4 -0.43 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.9 8 0.03 9 -0.48 > 6.8 > 13 1 1 hydrophobe 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 5 8 12 14 18 19 rings 5 9 10 15 16 17 rings 6 15 17 22 23 27 28 rings 6 18 19 24 26 29 30 rings 6 7 10 11 12 13 14 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F3AA00000001 > 80.7797 > 66.232 > 11513181 2 18341334474720056565 11578080 2 17772744975519300600 12160290 23 17764003793063309840 12788726 201 17610370162869072585 133893 2 17828174903827643251 14713325 29 17617955633554775598 15324884 4 17984409742151267051 15420108 30 18054776553773561472 15664445 248 18336840705449542378 1813 80 18269003006979606843 18603816 31 16045696118538625268 19319366 153 16461886742833626334 21033648 29 17845071997060697955 21133665 82 17973740353070615348 21285901 2 17912341170208735468 23559900 14 18335709360136208891 3411729 13 18116438235701650593 376196 1 17683812377402609745 394222 165 16962906621951800019 5265222 85 17547847461566358582 57527293 21 18125970907173089682 > 661.36 7.04 6.71 2.91 2.56 3.57 -0.79 -1.62 2.61 -10.4 1.96 3.48 -0.25 4.17 > 1452.463 > 367.6 > 2 5 10 $$$$