6402469 -OEChem-05181313193D 41 44 0 0 0 0 0 0 0999 V2000 5.9168 2.1332 0.9477 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 1.5601 -0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 0.4875 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -1.9767 0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 -1.8927 0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 3.6469 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 3.1620 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 2.3697 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 2.1106 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 0.4186 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -0.8469 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -1.0308 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -0.6708 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -0.6046 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -1.2502 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -0.9908 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 -1.4283 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 -1.1690 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 0.5315 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -1.6763 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -1.3877 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 0.5950 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 -1.6129 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 -0.4773 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 4.3566 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 4.1376 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 2.6935 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 3.9645 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 2.5901 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 1.8584 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 1.3540 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 2.5757 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 -1.2867 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -0.8221 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 -1.5987 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -1.1373 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 1.3724 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -2.5718 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3771 -1.5263 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 -2.4467 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 -0.4439 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 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 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 6402469 > 0.8 > 1 6 3 4 2 5 > 29 1 -0.11 10 0.41 11 0.31 13 0.62 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 0.11 23 -0.15 24 -0.15 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.31 40 0.15 41 0.15 5 -0.31 8 0.37 9 0.37 > 4 > 7 1 1 hydrophobe 1 2 cation 3 3 5 13 cation 5 2 6 7 8 9 rings 6 12 15 16 17 18 21 rings 6 14 19 20 22 23 24 rings 6 3 4 5 10 11 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0061B1A500000001 > 91.8054 > 35.523 > 10 15 18262509434095067288 10670039 82 18188789309592922316 11101153 10 18188503474871250956 11405975 8 18266175025029950738 11595378 159 18114729495794766896 12236239 1 17846785135056569531 12390115 104 18269851838857550728 12403259 415 18342738508034208488 12516196 113 18338797926789891043 12596602 18 16878496960322897720 12788726 201 18261384529860715755 13073987 5 18335134255726039570 13140716 1 18047195429800587818 13533116 47 17894903011046964602 13911987 19 18042415788303964055 140371 6 18114759207919785518 14347332 77 18340483361935130246 14840074 17 18200598110770115878 14955137 171 18193287497292558339 15131766 46 16127229294977903672 15849732 13 18202285832109262271 16087824 20 18265332812789594453 17349148 13 17385732391310240686 17357779 13 18337380617662429837 17844677 252 18413110537729848780 1813 80 18269293377292322407 20510252 161 18412262822248197776 21033648 144 18058720442295612598 21236236 1 18409731716374146525 21641784 216 18187662300629806764 221357 26 18343584045213125094 22182937 141 18196375822895283280 23175994 123 18114467863841224303 23402539 116 18411699906939792967 23557571 272 18411986832071279262 23559900 14 18411689976780167244 23569914 152 17330811544943100775 23569914 2 16411780494495548808 23845131 108 17618236000989756033 2747138 104 18262249922673636602 283562 15 18335419045874125283 350125 39 18410580591165112944 46194498 28 17917724509000065862 469060 322 17458635488510316245 497634 4 17417818360864061434 5104073 3 18336541608970830248 5171179 24 17987218084566510729 53917941 68 17823403908675348885 6004065 56 18195242450330842891 > 479.93 12.94 3.34 1.14 13.04 3.51 0.05 -2.42 1.36 -2.11 -0.29 -0.93 0.19 1.65 > 1037.56 > 268.4 > 2 5 10 $$$$