4910 -OEChem-05052422283D 57 58 0 0 0 0 0 0 0999 V2000 1.0418 -0.3255 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -2.1146 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -0.8361 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -0.1504 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -0.5456 -1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -0.4761 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 1.3725 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -2.0296 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -0.9879 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -0.8507 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 2.2038 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -0.3947 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 1.9066 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -2.2871 -3.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -1.0346 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -0.1603 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -1.1435 2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 3.5690 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -0.6875 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 3.2718 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -0.2589 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -0.7600 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -1.0620 1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 4.1029 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 1.1997 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -1.5213 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -0.3050 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 0.0400 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -2.3517 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 -2.6627 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 -0.9080 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 1.8561 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 -0.0854 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.2867 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -2.0169 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -3.3473 -3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -1.7075 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -1.9679 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -1.2739 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.0479 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 0.8125 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -1.4305 3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 4.2170 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 -0.6187 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 3.6868 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -0.3303 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 -0.8313 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -1.2557 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 0.2613 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7734 -1.2877 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 5.1655 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 1.8271 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 1.3416 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 1.6093 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 -2.5217 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 -0.9905 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 -1.6507 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 9 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 33 1 0 0 0 0 13 20 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 23 2 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 4910 > 1.2 > 1 2 7 18 15 14 9 6 25 5 22 12 11 27 23 17 10 26 20 3 19 13 21 16 4 28 24 8 > 31 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.28 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.27 22 0.27 23 -0.15 24 -0.15 3 -0.81 31 0.15 32 0.15 33 0.15 34 0.15 4 0.35 42 0.15 43 0.15 44 0.15 45 0.15 50 0.15 51 0.15 6 -0.14 7 -0.14 9 0.66 > 11 > 5 1 14 hydrophobe 1 2 acceptor 1 3 cation 6 6 10 12 17 19 23 rings 6 7 11 13 18 20 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000132E00000001 > 70.5934 > 25.371 > 10670039 82 18263382330310338716 10906281 52 18126011456096610245 11297750 10 17191827816868593767 11578080 2 16483908423571828249 12422481 6 18127152804351600337 12516196 113 18261402182081486579 12596602 18 17530683204545210016 12633257 1 17632297908446660336 12788726 201 18259990340437057944 13009979 54 17272280521307750983 13257819 101 14332580929965297337 133893 2 17832405871990214517 14142880 1 18195528095140718161 14840074 17 18272378606656137100 14910302 57 17418097594627480110 14955137 171 18127710398707370459 15775530 1 17337896836795530807 15849732 13 17988646324453227311 17980427 23 18129403569700601041 1813 80 18269011889072072109 20600515 1 18118996700485345291 23175994 123 18187936105290265385 23419403 2 17532928518657552469 23559900 14 17242175867496084603 283562 15 18261679168505915603 376196 1 17188392881812778292 469060 322 18271509970742500734 484985 159 17024299726595094210 497634 4 17313391080665623702 5104073 3 18187642458809086424 633830 44 14908173141461048918 81228 2 17617136553954507985 9981440 41 17625519212791611896 > 518.35 11.47 3.57 2.53 21.6 5.02 -1.33 -6.13 5.49 -1.38 -0.99 -2.41 -1.96 -0.86 > 1068.453 > 297.1 > 2 5 10 $$$$