25241171 -OEChem-04262409103D 86 89 0 1 0 0 0 0 0999 V2000 3.1544 2.5955 -4.8005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 0.2681 -0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 0.0977 -1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -2.5778 2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -2.9323 0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9060 0.7819 1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5294 -0.1837 -0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 1.8020 1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 4.4200 2.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -2.3481 3.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 -1.0462 -0.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.9730 -1.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8297 -0.7320 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 -1.3908 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3342 0.2602 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6753 -2.0248 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3612 -0.4085 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7436 -0.0382 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 -2.9232 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -1.0175 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7073 -3.1075 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -1.4602 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 -0.7300 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -2.0542 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 0.7299 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1455 -0.8487 -2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 0.4715 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 -2.7239 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -4.1907 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -1.7197 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1304 0.1572 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.1662 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 -1.0551 -3.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 1.5207 -2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.0047 -4.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 1.2883 -3.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 2.6323 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 3.0191 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 3.9515 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 4.3383 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 -2.3953 3.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 4.8046 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 -2.2579 4.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 1.0490 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 5.7806 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3863 -1.5310 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 -2.1582 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0969 -0.6376 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8270 1.1021 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1746 0.6766 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -2.4507 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1674 -2.8487 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 -1.1893 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 0.3313 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8450 -0.6609 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3346 0.9343 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -0.9498 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -3.3860 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -3.9902 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -1.2427 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 -2.5335 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 0.1329 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -3.5887 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -1.8240 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 -5.0769 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -4.1110 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -4.3668 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -0.7633 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 -1.6845 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -1.7900 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -2.0370 -3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 2.5404 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -0.1927 -4.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 2.6835 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8198 0.9249 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 5.0025 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 5.8402 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 -3.1671 4.2998 H 1 0 0 0 0 0 0 0 0 0 0 0 4.9371 -2.1141 5.4028 H 1 0 0 0 0 0 0 0 0 0 0 0 5.8243 -1.3874 4.0473 H 1 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.3138 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 0.5277 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 1.7096 3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 5.9826 3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 5.9544 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 6.4689 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 75 1 0 0 0 0 7 31 2 0 0 0 0 8 37 1 0 0 0 0 8 44 1 0 0 0 0 9 39 1 0 0 0 0 9 45 1 0 0 0 0 10 41 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 31 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M ISO 3 78 2 79 2 80 2 M END > 25241171 > 1.4 > 1 20 34 33 22 17 13 35 21 15 30 16 29 23 5 4 31 32 6 24 19 9 8 25 26 2 28 12 27 10 7 14 11 3 18 > 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 > 15 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings > 45 > 2 > 0 > 0 > 0 > 3 > 1 > 2 > 0181265300000001 > 152.0513 > 71.13 > 10169797 241 18202008711696815477 10305334 12 17621859304399056936 11399939 17 17098330089106526426 11456790 92 18262247612751351691 15439362 3 17557430074421317972 3552219 110 18042113277357964474 376196 1 17055272178781031748 4112364 45 14907885081619167347 57527293 21 17059190593810347006 6086070 43 18199207207803963223 > 865.16 17.76 6.16 4.54 69.76 7.43 0.96 -7.06 -9.05 -11.81 -4.88 -9.62 0.74 -1.57 > 1817.016 > 486.4 > 2 5 10 $$$$