51478162 -OEChem-03292400343D 50 53 0 1 0 0 0 0 0999 V2000 6.0307 -0.2495 0.1321 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 2.6869 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 4.0195 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 0.9329 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -1.8442 -1.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3176 -2.0469 0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8725 -1.1666 -1.2955 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0813 -1.8487 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 0.3692 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -1.2281 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6327 0.2753 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 -1.6921 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 2.1319 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 2.7616 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -2.3295 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -2.4475 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 2.2433 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -2.6652 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -2.9273 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 2.8949 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6576 -3.1410 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -3.2705 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 2.1343 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 1.2142 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.3436 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 0.5035 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 1.6330 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 0.7130 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -1.4831 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 -1.7446 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -2.9250 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 0.7996 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 0.6562 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 -1.4306 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 -1.6892 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 0.7009 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 0.4915 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -1.6347 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 2.6766 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 3.8431 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 2.4265 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 1.1603 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -2.5622 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -3.0305 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -3.4131 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -3.6416 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 1.0395 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 3.0529 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 -0.2073 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 1.8070 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 20 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M END > 51478162 > 1.2 > 8 6 44 51 42 2 36 59 21 54 77 63 66 56 72 10 23 65 28 58 19 60 75 46 55 71 48 49 69 79 39 35 9 20 34 14 52 25 26 53 50 24 74 68 4 22 33 11 5 38 12 32 73 1 64 37 61 47 3 13 78 57 70 30 31 18 62 7 41 43 40 67 16 17 80 45 29 76 15 27 > 35 1 -0.11 11 0.3 12 0.01 13 0.57 14 0.06 15 -0.15 16 0.23 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 38 0.27 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 6 -0.57 7 0.18 9 0.3 > 7.2 > 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 3 5 6 12 cation 5 5 6 12 15 16 rings 6 15 16 18 19 21 22 rings 6 23 24 25 26 27 28 rings 6 4 7 8 9 10 11 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03117E9200000008 > 55.5932 > 45.778 > 10708813 3 18341897346419560425 11513181 2 17844803694253292807 11578080 2 17459736035356950271 12422481 6 17980449327829594154 12788726 201 18127707125673869640 13122387 1 17186999791842231972 13140716 1 18052254295763670417 14114207 22 16032299608313415699 14117953 113 16826430312332149868 14251757 5 17687202180546478668 15297060 5 17488747748634866466 16120349 306 18412538791261919320 19930381 70 18050280672429079883 20721686 56 18338797805987559211 20764821 26 18190199935101774554 20905425 154 18271243824508889510 3052486 1 18409732829445825236 3298306 158 18336536192621813997 338550 245 18409173177795444948 392239 28 18191322652797047411 437795 70 18127716876003564814 463206 1 18267870480233794616 474 4 18335414707530232454 5081480 168 17056432944941993350 57091435 65 18265616477017119946 6287921 2 18130225930908972775 > 555.49 9.48 5.08 1.34 2.26 0.29 0.01 1.29 0.38 1.07 0.42 -0.19 -0.43 -1.36 > 1184.922 > 313.7 > 2 5 10 $$$$