1399357 -OEChem-04262406433D 61 65 0 0 0 0 0 0 0999 V2000 -2.1755 6.7544 0.0029 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 2.4144 0.4192 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.2029 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 0.3906 -0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.8533 1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 3.0452 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 -0.6524 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 1.2689 -0.7001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 -1.1104 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -0.9556 -2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.6504 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 -0.1004 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -0.7833 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -2.0223 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -0.9385 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2174 -1.7951 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -0.0839 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 -2.3734 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -2.7818 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -0.4418 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3855 -2.5320 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1591 -0.8515 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -1.8524 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -4.1208 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5155 -2.3215 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2890 -0.6407 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -2.2567 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4673 -1.3757 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -4.5218 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -3.5914 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 3.6090 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1459 3.4920 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 4.6375 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 4.4340 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 5.5797 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 5.4779 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 -0.1077 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 -0.4977 -2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -1.9461 -2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -2.6829 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8262 -1.6678 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 0.9279 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -0.0720 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -1.2189 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 0.2148 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 -3.0789 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 -1.8352 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6575 -3.2790 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 -0.2718 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 1.4364 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -4.8671 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6555 -2.8954 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0298 0.0960 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 -1.5488 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3472 -1.2120 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 -5.5609 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -3.9056 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 2.6815 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 4.7291 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 4.3390 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 6.3861 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 31 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 M END > 1399357 > 1 > 1 64 21 66 49 12 70 23 13 48 40 16 67 68 65 51 22 35 69 15 72 61 31 46 57 18 42 43 11 53 47 60 30 50 71 54 33 26 32 44 17 62 27 36 29 24 9 28 6 20 55 73 39 5 59 19 58 52 10 8 38 3 63 7 41 14 56 2 4 45 37 25 34 > 47 1 -0.11 12 0.37 13 0.37 14 0.14 15 0.11 16 -0.14 17 0.21 18 0.47 19 0.09 2 1.45 20 0.47 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.11 4 -0.57 48 0.15 49 0.15 5 -0.65 50 0.42 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 7 -0.84 8 -0.75 > 7.2 > 12 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 15 17 18 19 20 23 rings 6 16 21 22 25 26 28 rings 6 19 23 24 27 29 30 rings 6 31 32 33 34 35 36 rings 6 7 9 10 11 12 13 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00155A3D00000001 > 99.0353 > 60.94 > 10074138 170 17328836834986395930 10190108 129 18341893043727818232 10675989 125 18267304421061829748 11331351 85 18271808969317823615 11578080 2 17197094555080631466 11991303 11 17544208077623778470 12741549 16 17822281375953898540 13540713 5 17900269607417607294 13590594 115 18339080393861491881 13782708 43 17894624868780499027 13911987 19 18045236070816889124 14114211 80 17325777375342363933 14400156 413 18334564763662136485 14415360 78 17617927475828889372 14790565 3 17329714730575280171 14849402 71 18266466580105007327 15264996 151 18409174333632583065 15400415 2 17401767918684514581 15419008 47 17967247585866421399 15475509 84 18340769230673446981 15483637 11 18122624946743497816 15629462 23 18118408341247633515 16096371 109 17977390757358933233 16992779 147 18051992595365264201 16993438 75 17903926552620598497 19301679 30 18338232644864829186 21133410 90 17059477549049205137 22033318 11 18056788497560416795 22223350 30 17910942557575567536 23559900 14 18335979878488070107 24771293 8 17986094431021651874 4015057 19 18336538417626473659 4058900 60 17762066831785523621 4144715 1 18188213204175589907 4760202 170 18338498808910111189 6058803 2 17699558449486342471 6697151 62 18264182804503040007 6703917 75 17110734908440605869 > 717.22 14.21 9.55 1.24 19.28 19.71 0.11 -21.58 -2.84 -1.13 -1.27 1.13 -0.1 -0.06 > 1547.177 > 399.3 > 2 5 10 $$$$