16197146 -OEChem-04182410103D 62 66 0 1 0 0 0 0 0999 V2000 -7.4356 5.3964 -0.4679 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 0.1898 -0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -1.7036 0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 3.3535 -0.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 -8.8866 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.1808 -1.5023 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 0.3540 -1.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 2.5077 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 1.9074 0.9221 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7489 0.4318 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -0.3428 0.6071 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2324 2.4015 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 2.7616 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 1.5596 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 3.4314 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 2.8771 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -2.5660 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 2.1359 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 4.2166 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8742 3.6623 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -3.9803 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 1.5077 -2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 4.3320 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 1.4937 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -4.5118 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -4.7634 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7098 0.6523 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 2.0022 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -6.6092 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 -5.8261 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -6.0777 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7101 -0.1191 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 2.6364 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -8.0146 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 0.5283 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3752 1.8814 1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 1.9832 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -0.0183 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 0.3472 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 -0.2781 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 3.4723 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 3.3479 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 2.3587 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -2.4774 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 -2.2888 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 4.7284 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 3.7415 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 0.1976 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 0.7680 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7837 2.4979 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -3.9108 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -4.3599 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -0.5492 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -6.2292 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -6.6781 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8387 -1.1693 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2416 3.6873 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 -8.1301 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 -8.3139 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3370 -0.0332 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0387 2.3568 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -9.7893 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 18 2 0 0 0 0 5 34 1 0 0 0 0 5 62 1 0 0 0 0 6 18 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 24 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 33 36 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 16197146 > 1 > 1 26 53 46 4 17 51 75 65 72 67 32 19 60 45 15 54 11 2 21 47 30 42 55 58 44 69 43 18 14 61 10 16 37 25 5 31 56 71 40 13 62 35 48 39 57 64 24 49 29 50 27 66 23 22 38 28 34 74 33 6 8 59 3 41 12 73 68 63 70 52 20 9 7 36 > 51 1 -0.11 11 0.56 12 -0.29 13 -0.14 14 0.09 15 -0.15 16 -0.15 17 0.42 18 0.62 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.48 23 0.11 24 0.01 25 -0.15 26 -0.15 27 -0.15 28 0.23 29 -0.14 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.42 35 -0.15 36 -0.15 4 -0.57 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.37 5 -0.68 51 0.15 52 0.15 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 60 0.15 61 0.15 62 0.4 7 0.03 8 -0.57 9 0.28 > 9.8 > 14 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 3 7 8 24 cation 5 7 8 24 27 28 rings 6 13 15 16 19 20 23 rings 6 2 9 10 11 12 14 rings 6 21 25 26 29 30 31 rings 6 27 28 32 33 35 36 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00F7261A00000001 > 78.2744 > 71.196 > 10319688 77 17617947267200991643 10622 236 17899691560347847398 10842077 115 17773903993939931982 11607047 74 17979069380728004685 11720765 8 17113248400384763215 13248334 5 17834677089392963505 13835254 42 17906732862871283552 14910700 183 18050566236410270518 15439362 3 17975977566963989161 15968369 26 17899442808515611311 16994733 274 16486409863601240697 19311894 1 17977950412819984395 20554085 129 18270108003371077097 20771845 65 17042052265549708297 21133410 171 17615671269799848404 21304303 282 18413101780091332591 21365058 113 8790300249745808885 3383291 50 18410859884335036129 3388396 114 17252600474314440108 3627633 1 17978789335305887043 4017518 198 18265062327736928070 504843 32 18410295826174765317 5171179 24 17109883345243445405 5385378 56 18048890597959346337 6058803 2 17898021371878353452 6636735 143 18269821138890671552 6691757 9 18411701002082691576 6695519 79 18125752044334660561 6697151 62 17190937680185461927 9961470 85 18340489963616277758 > 708.39 17.34 14.11 1.49 3.85 52.29 0.12 -42.38 -5.16 -4.66 1.44 0.93 -0.64 1.65 > 1531.142 > 396.3 > 2 5 10 $$$$