9874248 -OEChem-05102407163D 86 89 0 1 0 0 0 0 0999 V2000 3.1543 2.5966 -4.7999 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 0.2682 -0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 0.0983 -1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 -2.5783 2.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 -2.9323 0.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9059 0.7824 1.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5295 -0.1830 -0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 1.8006 1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 4.4183 2.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -2.3490 3.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 -1.0458 -0.8013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -1.9727 -1.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8300 -0.7318 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3343 0.2605 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 -1.3908 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3614 -0.4078 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -2.0247 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7438 -0.0381 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -2.9232 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -1.0173 -0.8469 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7070 -3.1073 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -1.4599 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -0.7296 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -2.0541 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 0.7300 -0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1453 -0.8482 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 0.4719 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -2.7242 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -4.1908 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -1.7197 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1307 0.1575 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 2.1661 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -1.0545 -3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.5211 -2.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 0.0055 -4.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 1.2892 -3.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 2.6317 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 3.0197 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 3.9510 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0838 4.3386 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -2.3961 3.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 4.8044 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -2.2590 4.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.0481 2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 5.7787 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3867 -1.5307 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 0.6772 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 1.1025 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 -0.6376 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9880 -2.1582 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 0.3321 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8701 -1.1885 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -2.4507 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -2.8484 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8451 -0.6610 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 0.9344 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -0.9492 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -3.3856 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -3.9901 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 -1.2427 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -2.5333 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 0.1328 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -1.8245 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 -3.5892 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -4.3665 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 -4.1113 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -5.0770 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -1.7899 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -1.6846 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -0.7633 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -2.0364 -3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 2.5408 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 -0.1917 -4.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 2.6844 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8198 0.9258 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 5.0033 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 5.8400 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 -1.3889 4.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 -2.1146 5.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8463 -3.1685 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2897 1.7089 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 0.5268 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.3129 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 6.4674 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 5.9529 3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 5.9796 3.0999 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 END > 9874248 > 1.4 > 1 22 16 15 18 23 31 29 8 27 24 19 9 28 13 17 21 10 26 20 7 2 30 6 25 4 14 5 11 3 12 > 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 > 0 > 1 > 1 > 0096AB4800000001 > 152.0303 > 71.13 > 10169797 241 18201727236714823557 10305334 12 17621859304399056936 11399939 17 17098330089106526426 11456790 92 18262530187260730699 15439362 3 17557430074421317972 3552219 110 18042113277357964474 376196 1 17055272178775756996 4112364 45 14907886181130788619 57527293 21 17059190593810347006 6086070 43 18199207207809237991 > 865.16 17.76 6.16 4.54 69.76 7.42 0.96 -7.05 -9.05 -11.82 -4.88 -9.62 0.74 -1.57 > 1816.984 > 486.4 > 2 5 10 $$$$