70237468 -OEChem-03292400373D 81 85 0 1 0 0 0 0 0999 V2000 -2.8119 0.3574 4.6238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 0.6098 -1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -2.3463 -2.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 2.3968 -1.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 2.9412 -0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 0.8198 1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 -0.0083 -0.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 5.1052 -0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -2.4440 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 0.9373 -0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -3.9156 -0.3168 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8484 -4.3056 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 -4.5826 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -1.7636 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -3.8825 2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -2.4492 2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -1.7945 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 -3.6971 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -3.7774 -2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 -5.8362 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -0.4280 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.3559 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8774 0.2486 -0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6089 0.0835 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 -1.7842 3.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 0.2175 1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -0.4528 3.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 1.4551 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.2473 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 0.5081 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 -0.4189 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 2.0120 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2935 -0.5814 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 1.9000 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 2.7452 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 1.2594 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5407 0.4010 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 3.8396 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 2.3537 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 3.6439 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 3.5748 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 6.1669 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0651 -4.3103 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -5.6301 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5813 -4.5965 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -3.9261 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 -4.3760 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -3.8876 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -2.6118 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -4.1258 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8046 -4.2505 -3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -2.7236 -3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 -4.1500 -2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -6.1403 -2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -6.2633 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 -6.3104 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -0.3325 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -0.4760 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 0.4421 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.7175 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -2.3122 4.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 1.2469 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 0.3500 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 -1.2061 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -0.5520 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 1.9266 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 2.9931 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 -0.5392 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 -1.5730 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 2.6693 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 2.1030 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 0.2597 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0491 2.2001 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 4.4451 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2672 0.7567 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 3.0966 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 3.4794 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 4.6304 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 6.2359 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 6.0939 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 7.1006 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 29 2 0 0 0 0 5 35 1 0 0 0 0 5 41 1 0 0 0 0 6 37 1 0 0 0 0 6 75 1 0 0 0 0 7 37 2 0 0 0 0 8 38 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 23 28 1 0 0 0 0 23 58 1 0 0 0 0 24 29 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 37 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 72 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 70237468 > 1.2 > 3 19 7 15 35 27 25 13 31 28 36 11 38 9 23 14 41 37 24 32 6 39 26 30 4 42 8 21 17 5 34 43 12 20 16 33 22 29 40 1 10 18 2 > 41 1 -0.18 10 -0.66 11 0.3 14 0.12 15 0.14 16 -0.14 17 0.57 2 -0.56 21 -0.14 22 0.34 23 0.57 24 0.06 25 -0.15 26 -0.15 27 0.18 28 -0.14 29 0.57 3 -0.57 30 0.06 31 0.3 32 0.3 35 0.08 36 -0.15 37 0.66 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.36 6 -0.65 61 0.15 62 0.15 7 -0.57 72 0.15 73 0.15 74 0.15 75 0.5 8 -0.36 9 -0.48 > 10.4 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 37 anion 4 12 18 19 20 hydrophobe 6 10 30 31 32 33 34 rings 6 14 16 21 25 26 27 rings 6 28 35 36 38 39 40 rings 6 9 11 13 14 15 16 rings 7 2 9 14 17 21 22 23 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042FBD1C00000003 > 174.7036 > 71.178 > 10010297 198 17392785938897156188 10319688 77 17907014328408674915 10483366 6 18268131219541060271 11607047 191 17387125360795017869 11763715 3 17758974996698445060 11991303 11 18333444340070321596 12156800 1 17910071959083156179 12160290 23 18123781830670975631 12608794 3 18129399201102163497 12788726 201 18191004884819157851 131258 38 15222637035558943386 14395042 70 17764022467855608113 14659021 117 18266160894118418560 14844126 61 18335418010422919144 14856354 85 16950575354861026996 15200665 1 18410568505184995648 15324884 4 17978262419985856151 15361156 5 18263936591486858670 15444296 121 18041008306658385284 15513586 35 17836659882916261280 15775530 1 17757308927450109451 16114785 44 18334009488941743258 16993438 75 18411416232907846896 18603816 31 18263906810025541198 19315092 285 16908069609113963426 21133410 90 16915097567796672075 21133665 82 18264203618103810436 3380486 145 18121229932923587129 3383291 50 18335415785656292129 3493558 16 16473716895073620513 376196 1 18046061554144627613 469060 322 17404295691035748720 4938544 92 18408884066762299804 5080951 261 18200876287296670050 5223283 242 17545869891093247687 59444896 2 17826196719644076979 9981440 41 18338238141900455713 > 815.16 12.23 7.99 2.99 39.06 0.84 -3.6 -10.44 -0.87 -13.15 3.52 -3.42 2.37 1.03 > 1750.071 > 449 > 2 5 10 $$$$