56951844 -OEChem-05042407503D 45 48 0 0 0 0 0 0 0999 V2000 7.4519 0.9641 -0.6360 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -4.3028 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 -2.0606 0.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 2.5792 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 1.7461 1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 -2.1438 0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 0.3391 -0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 -2.4718 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -3.2656 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -0.9398 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -3.1611 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -3.9196 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 0.2382 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -0.9972 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6144 0.2546 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 1.4663 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.5151 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 0.2218 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 2.6476 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 1.3998 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 2.6110 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 1.0909 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.0603 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.2694 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 0.8221 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 1.2406 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 0.7934 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 1.0027 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 -1.5833 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -3.1471 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -3.9956 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 -2.9408 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0143 -2.4808 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 -3.5068 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -4.8222 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -3.2457 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.4393 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 -0.7099 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 3.6046 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8310 1.3723 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6763 3.5276 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 1.4515 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.6760 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 1.4045 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 0.6111 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 M END > 56951844 > 0.8 > 1 2 3 4 > 37 1 -0.11 10 0.11 11 0.28 12 0.28 13 0.12 14 0.47 15 0.09 16 0.09 17 0.47 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.84 7 -0.54 8 0.37 9 0.37 > 5.2 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 10 13 14 15 16 17 rings 6 15 16 18 19 20 21 rings 6 2 6 8 9 11 12 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0365042400000001 > 100.9697 > 55.845 > 10165383 225 18411421687770046649 10190108 129 18268151032457512487 10190206 1 18270666684463700735 10411042 1 17760934343705297835 107951 10 18412829101081218870 10940486 97 18191874641978085764 11524674 6 17988921180542437222 11578080 2 16879896458057082295 11963148 33 18261389005876969587 12156800 1 15721686426726596466 12236239 1 17385723608070868084 12422481 6 18042951091552361754 12788726 201 17830461939569083142 13140716 1 17976263440065728401 13402501 40 18272941544114936230 13540713 4 17972326119054769381 140371 6 16899036060545909089 14251757 5 18265906937366315064 14659021 117 17764575909336738026 14790565 3 18409171047033210733 15042514 8 18049163560067802371 15230672 131 18409448060662351590 15927050 60 18341890792410892886 167882 2 18266177219104435831 17913733 40 18269854068219566379 18681886 176 18334012834974766336 19591789 44 18411416254182340243 20028762 73 18127410266788800551 20554085 129 18128798811802200016 21033648 29 18200865279432809856 21133665 82 18409735054756388414 21279426 13 18342465798853744702 22311459 1 18408604778019349613 23366157 5 17897729751871760707 23559900 14 17908977713085297659 23598288 3 17680164146355426202 249057 3 18334581274460608996 3298306 158 18343021077636970054 338550 245 18333449842260920094 3411729 13 18189616051477674491 350125 39 18191585250985698988 4015057 19 16773514494669848624 5085150 59 18271520923869318046 508706 21 18199753720817368454 5104073 3 18191876613858594137 5265222 85 18265905842576721412 5385378 56 18268721523818981305 58902169 19 17822302340554732708 59755656 215 18339644443031265412 59755656 520 18411694396359180332 6669772 16 18201162061825840502 7226269 152 18201723968165453536 9981440 41 18334863813919062283 > 548.73 13.09 4.36 1.09 12.63 5.82 -0.1 -11.57 1.57 -1.98 0.37 1.07 0.12 0.3 > 1195.079 > 303.9 > 2 5 10 $$$$