69016702 -OEChem-05132403473D 45 49 0 0 0 0 0 0 0999 V2000 -5.8403 -2.1371 2.3160 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -0.3078 -0.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 3.5036 0.5485 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9335 1.7472 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 -0.5967 1.5427 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 3.7953 0.6455 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 1.1089 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 0.2828 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 1.4238 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 0.6190 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 2.7253 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5692 -0.5501 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 2.3961 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 0.9945 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -1.3289 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 3.1902 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 0.3562 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -1.2554 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -0.4137 -2.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -2.1676 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 -1.2167 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 2.9724 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 -2.2177 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -1.4192 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8496 -1.2233 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 -2.1137 -1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8943 -2.1266 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5396 -3.0172 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2394 -3.0236 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -0.3929 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 2.8019 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 4.1940 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.0103 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 -1.8538 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 -0.3597 -3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -0.5388 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -2.7866 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1262 -2.8605 2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 -1.4165 3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -0.5373 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -2.1191 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 -3.7155 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 4.7264 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 3.4430 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0506 -3.7341 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 22 2 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 12 1 0 0 0 0 5 24 2 0 0 0 0 6 22 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 45 1 0 0 0 0 M END > 69016702 > 0.8 > 1 61 62 6 70 42 19 27 11 34 57 63 71 3 44 60 16 47 28 29 18 73 74 46 59 23 64 55 43 31 7 48 40 52 26 49 45 50 25 51 22 12 33 30 15 21 56 32 17 4 54 69 41 68 39 24 53 75 58 67 72 2 20 8 14 13 66 65 5 10 9 38 37 36 35 > 41 1 -0.11 10 -0.15 11 0.31 12 0.31 13 -0.15 14 0.41 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.6 20 -0.15 21 0.1 22 0.72 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.11 28 -0.15 29 -0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 5 -0.62 6 -0.9 > 3 > 10 1 1 hydrophobe 1 2 donor 1 5 acceptor 1 6 donor 4 3 4 6 22 cation 6 21 25 26 27 28 29 rings 6 3 4 9 11 14 22 rings 6 5 12 15 20 23 24 rings 6 7 9 10 11 13 16 rings 6 8 12 15 17 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 041D1C7E00000001 > 113.9416 > 50.81 > 102385 1 18340761637272696305 10462674 125 15190734585081977598 10622 236 17968928687606079434 10928967 22 18336543919004845715 117089 54 18264502688956255178 11991303 11 17969502616070747053 12128747 34 15552512187611460643 12236239 1 17825962416657103580 12422481 6 17703525345557315143 12553582 1 18341332287911653047 12788726 201 18409176518821110563 13140716 1 18343298145750907737 13690498 29 18338251408832679780 13692114 37 18058444315028406681 13726171 33 18128282067640406596 13782708 43 17898276454771731119 14480069 147 17676493830297043555 14844126 61 18340757149036016555 14866123 147 18339924814844712219 15042514 8 18341339894631212213 15320294 125 17828197692908207250 15484559 13 13780271792395336052 17138139 8 18186523224343502626 1813 80 18200311147110062935 20775530 9 18335421309063278173 21033648 29 16988268769117883616 21421861 104 18268989971827865912 21703447 108 18269263732874767832 22033318 11 17910432616825854187 23559900 14 17987800679921610668 25222932 49 17762895863347450950 3383291 50 18201708519726706903 345986 75 18129949004571381633 4017518 198 16316087584280963754 42626532 9 17416695631534659650 44062 13 18261100838696600589 44317340 157 11386901387137903683 44880168 125 17775017751610719007 5104073 3 18272370858467050856 5486654 36 18334292033301584785 6058803 2 18043262245439377100 613672 6 18200576077545832399 6697151 62 18127112299475056063 7970288 3 18412543232216457342 86090 222 16883288769399257107 > 577.84 13.78 4.56 2.06 3.38 3.51 -0.34 -15.2 -1.48 4.42 -1.28 -1.06 -1.79 -1.96 > 1293.81 > 312.3 > 2 5 10 $$$$