40588048 -OEChem-03292411193D 54 57 0 1 0 0 0 0 0999 V2000 -7.3616 -0.1444 -0.0543 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3584 2.2003 -0.2630 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -1.9412 -0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 3.0776 0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 3.5110 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 2.0460 -1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -1.5391 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 1.1036 0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -3.4385 1.6505 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2499 -3.7857 -0.8316 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5104 -4.3002 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.9542 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -2.2960 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -3.6639 2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -4.6035 -2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -0.4691 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 0.8063 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -0.7916 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 0.3018 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7354 1.9325 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 1.6146 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 0.0128 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 2.6379 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7963 1.0342 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 2.3443 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 1.5584 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 2.0085 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4127 0.6007 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1952 1.5007 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 0.0931 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 0.5430 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -3.7480 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -3.9238 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -5.3434 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -4.2957 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -1.8019 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -1.3550 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -1.9256 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -2.1480 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -3.3924 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -4.7173 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -3.0720 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -4.5169 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -5.6634 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -4.2616 -2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 0.3017 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 -1.0001 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 3.6670 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 0.8073 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1612 3.1378 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 2.7483 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 0.2303 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 1.8606 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 -0.6543 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 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 26 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 16 1 0 0 0 0 8 17 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 M END > 40588048 > 0.8 > 1 4 15 13 18 24 10 7 8 5 23 12 11 9 3 19 22 21 2 16 17 20 6 14 > 35 1 -0.11 12 0.37 13 0.37 16 0.11 17 0.21 18 0.47 19 0.09 2 1.45 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 4 -0.57 46 0.42 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.65 7 -0.84 8 -0.75 > 5.2 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 16 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 6 7 9 10 11 12 13 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 026B531000000001 > 82.5504 > 55.864 > 10090160 65 18334858294632865877 10119406 146 18411145710794307582 11135609 187 18413388747904583168 11421498 54 17632019633204742241 11488393 25 18120932806827703695 11578080 2 16771248469887211498 11991303 11 18041849535488874438 12160290 23 17903890568724657082 12553582 1 16537359888032658627 12788726 201 17904466755767817642 13402501 40 18335424603556408073 1361 2 18411702097246376873 13692114 37 18128524036884754266 14787075 74 18412824676901055953 14790565 3 18341617009672980261 14955137 171 17757537574356142162 16728300 4 17244394449900691810 17980427 23 12324248243792810417 19319366 153 18261383447249855975 20028762 73 18343580716107289615 20567600 347 18335144141780593955 21133410 62 18189595273223177223 21133410 90 17056977474540422195 21197605 99 18338525243790856371 21344244 181 18059869354468630558 21421861 104 17978797813866527377 21521721 280 18411705413082559537 22956985 138 17753317674018396554 23516275 137 17345501261019138567 3178227 256 18336272309905130833 335352 9 18411425012591276484 3383291 50 18337950066276761050 3737641 26 18124886664142779349 4058900 60 18261961738763109557 4258327 124 17532669025466667452 4461854 278 18127145276192542327 469060 322 16806431669440026295 5171179 24 17338151253341587816 5486654 2 18409733996954840781 6669772 16 18334856104616289378 > 614.32 11.87 5.59 1.39 10.42 6.68 0.08 -9.63 -1.48 -1.5 0.22 0.33 1.54 -0.37 > 1307.608 > 348 > 2 5 10 $$$$