70698656 -OEChem-04252421363D 44 48 0 0 0 0 0 0 0999 V2000 6.7221 0.5890 0.0222 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -1.6033 2.1710 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3059 -1.1646 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 1.4997 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -1.2981 -0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 2.9750 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 0.7610 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 0.8716 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -0.6815 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.7012 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -0.5384 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 2.8204 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -1.4855 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 1.4398 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 1.5942 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -1.2109 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 -0.4965 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 0.8992 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -1.9140 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -1.8150 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 1.3703 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 1.2561 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -2.6720 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 -2.5728 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 1.1168 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 1.0026 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -3.0013 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 0.9329 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4937 -0.3758 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 3.6281 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 2.6789 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -2.2981 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0060 1.5080 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -1.4859 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 1.5116 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 1.3074 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -3.0040 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -2.8279 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 1.0647 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 0.8607 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -3.5899 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3416 -1.0687 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5927 0.2509 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5591 0.2058 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 26 2 0 0 0 0 22 36 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 27 2 0 0 0 0 24 38 1 0 0 0 0 25 28 2 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 70698656 > 0.8 > 1 2 > 41 1 -0.11 10 0.17 11 0.18 12 0.04 13 0.09 14 0.05 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 5 -0.63 6 -0.57 7 -0.24 8 -0.02 9 0.45 > 3 > 9 1 1 hydrophobe 1 3 acceptor 1 5 acceptor 3 4 6 12 cation 5 4 6 7 10 12 rings 6 13 19 20 23 24 27 rings 6 14 21 22 25 26 28 rings 6 4 5 7 8 9 11 rings 6 8 11 15 16 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C6A000000001 > 95.4887 > 45.799 > 10050765 1 18194965140881611188 10906281 52 18189633767938630672 11421498 54 14764083224513820326 11578080 2 17170379729011948740 11646440 116 18201166550082287433 11963148 33 18335976584064077019 12236239 1 17894347800524285676 12422481 6 18195499560121270226 12838862 33 18339905113060111708 13140716 1 17979913032094895449 14863182 85 18410578400694420878 15196674 1 18339080389719596213 15664445 248 18336838566836060212 15927050 60 17476078407013822924 1601671 61 18412543236289079145 16112460 7 18342189847579789787 17492 89 18194682562093141254 17909252 39 18057618581268238158 1813 80 17458629986583454901 20028762 73 17914051160172843799 20567600 347 18335141986318915090 20600515 1 17116055999500326690 20691752 17 17459766825745476664 20721686 56 18408609136414123202 20905425 154 18269558252252121316 21033648 29 14548738353460529681 21267235 1 18410015472390142905 21421861 104 18114739309394001168 21781051 124 18043269000584202458 21792934 111 18339917101152280425 22182313 1 18335973165369576429 22956985 138 17972023748709269146 23559900 14 17910954647539467423 23566358 2 18337106748524408268 3178227 256 18266188394662146537 335352 9 18338797931179628853 3411729 13 18410291432148505192 34934 24 18413669123400463575 350125 39 18339642227197256092 4093350 32 17274833415260536015 4340502 62 17530968007752712507 463206 1 18339921635772880375 465052 167 17894911875104686200 5104073 3 18341058415701763713 513532 50 17917438626632665310 5265222 85 18269560615223028124 59755656 215 18410295809147603902 6086070 43 17274529933204262505 6138700 20 18409732855342157908 70251023 43 18194972846142799675 > 574.66 13.28 3.17 1.15 14.21 0.8 0.12 -0.24 -0.03 -2.17 -0.13 -1.27 0.42 0.12 > 1286.497 > 311.7 > 2 5 10 $$$$