1275910 -OEChem-04262415283D 39 42 0 0 0 0 0 0 0999 V2000 -1.3945 -4.5000 0.8751 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -2.3258 0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 2.2848 -0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 2.4614 0.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -0.3694 -2.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 1.2449 2.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 0.2464 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -3.2082 0.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -0.0201 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -1.1437 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 -0.3267 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -1.0858 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 0.0826 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 0.7335 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -2.4771 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 1.2824 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 1.2683 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 -1.6613 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -2.7902 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 0.0879 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 2.4703 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4545 1.4801 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 0.1992 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 1.2829 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 2.4644 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 3.2646 1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -0.9455 -2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 1.4887 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6375 -1.8367 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -0.8188 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 3.4000 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 1.2961 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 3.3860 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2226 2.6428 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 4.0041 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 3.7900 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 -1.7554 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -1.3586 -3.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -0.1784 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 M END > 1275910 > 0.8 > 1 11 5 4 6 7 10 8 12 9 2 3 > 31 1 -0.11 11 -0.14 12 0.09 13 0.05 14 0.27 15 0.29 16 0.09 17 0.4 18 -0.15 19 0.11 2 -0.02 20 -0.15 21 -0.15 22 0.66 23 0.66 24 -0.15 25 -0.15 26 0.28 27 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.43 5 -0.43 6 -0.57 7 -0.57 8 -0.41 9 0.09 > 5 > 10 1 1 hydrophobe 1 14 anion 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 8 10 12 15 rings 6 13 16 20 21 24 25 rings 6 9 10 11 15 18 19 rings 6 9 10 12 13 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0013780600000001 > 86.0275 > 51.02 > 10411042 1 16895117912169428307 10688039 33 17101998137137710539 10967382 1 18335137566697204214 1100329 8 18050016772468925401 11135609 187 18335690698260870469 11640471 11 17986967245068880313 12236239 1 18201998815975711381 12293681 160 18270100436154593869 12553582 1 17542503838448020739 12788726 201 17917703613662494943 13009979 54 17843112615299804770 13140716 1 17760384574478572002 13583140 156 16443342100625582528 138480 1 17543635231907659018 14790565 3 18263945292748585804 15420108 30 16257877239709250952 15475509 8 17266405491435921998 16945 1 18334578988978305170 17138139 8 17984113093561996239 17349148 13 18339630218204984888 19319366 153 18198911314510724937 19591789 44 17976268937339030350 20510252 161 17906178700020081818 20511986 3 18200297828285141857 20739085 24 17900563189062794448 20775438 99 15824627425451880846 21033648 144 18190171464038311540 21033648 29 16733260162331773109 21033650 10 17773342126155303228 21756936 100 18271823331725033520 22182313 1 18265632038011252862 22907989 373 17977960299090388420 2334 1 18118972631573001254 23419403 2 16982376773988229179 23558518 356 18340780307040714534 23559900 14 18338516443818955068 23598288 3 17917146088389762405 238 59 17609173980165092718 23845131 108 18261970544057613603 25147074 1 18271517586046232513 266924 1 18272360941756465341 2748010 2 18190750915245248126 283562 15 17975137853137980850 335352 9 18334573543387146126 350125 39 17901112128600443414 352729 6 18265332987621950966 3886686 26 18119495904829897274 474 4 18337111168019277889 484989 97 17901660802668889015 57527293 21 16371878251171576337 6034566 193 17970368089833892700 633830 44 18269562645407598678 > 521.39 8.63 4.43 1.56 5.16 3.18 0.61 -5.64 2.4 -2.05 -2.3 -2.88 -0.55 -1.95 > 1152.904 > 286.8 > 2 5 10 $$$$