2292535 -OEChem-05241312533D 44 45 0 0 0 0 0 0 0999 V2000 5.5021 0.3858 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 2.1299 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 -0.5642 -0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 -0.0451 0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 -0.4337 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -0.1764 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 0.7540 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -1.4919 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 0.8822 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 0.8836 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -1.3622 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 -0.6635 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 0.5483 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 -1.1935 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 1.0557 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 1.2162 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 0.3811 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 1.0492 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 0.2142 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0013 -1.8590 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2433 0.5968 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0116 -2.3074 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 1.5918 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -2.4254 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 1.8311 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 -2.1911 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -0.2654 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 -1.5012 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 -0.8655 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0097 -0.3742 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -1.5548 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.6073 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 0.1236 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 1.3109 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 -0.1509 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4702 -2.4189 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0377 -1.7534 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 -2.4508 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8783 1.2503 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2626 0.3028 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3056 1.1700 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3727 -1.9562 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 -2.6670 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3387 -3.1542 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 15 2 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 2292535 > 0.8 > 3 5 10 11 7 9 4 6 8 2 1 > 29 1 -0.36 10 -0.15 11 -0.15 12 0.28 13 0.08 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.37 21 0.37 23 0.15 24 0.15 25 0.15 26 0.15 29 0.37 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.55 5 0.1 6 0.12 7 -0.15 8 -0.15 9 0.09 > 7 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 cation 1 4 donor 6 5 6 7 8 10 11 rings 6 9 13 16 17 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0022FB3700000003 > 86.7959 > 35.52 > 10 15 15697994146508995578 10299344 5 18259988158699126994 106641 1 12895065228232147247 11315181 36 18343025514686333481 11524674 6 17632856438557390783 11719270 70 17917714587293757286 12166972 35 18334013921237417557 12236239 1 17095239228692023397 12616971 3 16200144430354396437 13288520 33 18333732411752723261 13533116 47 13757809095729963372 13540713 4 15767826191737368708 13540713 5 14925609098081103196 13668630 136 17748827444760991019 13673619 4 18412826872330821368 13685833 64 18342739611582210818 13885169 127 18340205198114239801 14216079 64 18410855434902216198 14251764 18 18202283627783217204 14294032 229 17315064468739321981 15048467 5 9511456724169880742 15183329 4 17240482490328905578 15475509 35 18339629055081686498 15706992 2 12247389147397019866 15716309 27 18202844361686358380 18643901 69 18187087217641336238 19489759 90 18272936038251842193 2026 5 18264487292036387218 20735858 18 15985104107121055566 21130935 74 18272088361324864771 21150785 3 14273460271138236250 21267235 1 18113903775578992841 21623969 137 17846500301684101982 21641784 216 13262674778249499414 220451 1 15502370149743479417 221357 26 13912313599352124406 22224240 67 14692567711151483372 2297311 6 18114179731238190413 23035841 295 18186518804246784640 23559900 14 18263643029560073425 23569917 315 18337113484120824763 24771293 8 10159699101366779499 26918003 58 17489591194591691425 28498 318 18410009909974770086 29717793 49 17894352198332783580 3004659 81 17676204688993171164 33532 11 18411698764737084894 34797466 226 17895194433378649572 4340502 62 15626227935240972308 465052 167 18202565077865570732 5104073 3 15840724963155966066 559249 180 18411981395255112199 5718773 13 18270959154282986047 5758199 1 13110960929632317908 59682541 35 11095878294274454031 59755656 215 18186800266412985730 6138700 20 18334858312118677155 6438161 24 18187920661031409746 > 431.05 21.86 1.8 0.93 6.94 0.56 -0.05 13.69 0.33 0.68 0 0.67 -0.17 0.77 > 901.885 > 244.5 > 2 5 10 $$$$