70036808 -OEChem-04262411323D 87 89 0 1 0 0 0 0 0999 V2000 -5.3472 -2.8179 -2.5472 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 0.2473 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 1.4143 3.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 3.4198 -0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.8563 1.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -4.4059 2.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 0.8750 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5701 -0.4965 -1.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 2.0525 -0.5133 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5705 1.3127 -1.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 2.8963 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 3.1014 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 2.3623 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 1.5718 -1.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2199 0.8790 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -0.4462 -0.6607 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5223 -0.3524 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 1.5579 2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 2.2533 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 2.9290 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 4.0623 2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -1.8498 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 0.8842 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -1.4782 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 2.4210 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 -0.2470 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6582 1.2039 -0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5528 -1.4261 -1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -2.4866 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 0.4911 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -2.4982 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 0.3771 2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -3.7718 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -3.7835 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 0.4228 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -4.4203 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -0.3919 3.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 1.7761 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 -1.0639 2.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 0.1919 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -5.7180 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3685 0.8076 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 4.0715 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 3.2493 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 2.1973 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 3.4305 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 1.5046 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 0.0584 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 0.7001 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1554 1.5031 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 1.6736 -3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 3.2478 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 3.7854 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 3.0172 3.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 2.0131 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 4.0063 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 5.0287 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 4.0604 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 1.7775 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -2.4195 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 -0.1812 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 2.2221 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 0.5190 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -0.5203 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 1.0110 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -2.0294 -2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 0.5612 3.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 -0.1742 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -4.2887 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 -5.4177 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 0.1111 3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 -0.4833 3.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -1.4025 2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 2.3979 2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 2.2952 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 1.7139 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -0.3758 3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -0.4807 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -1.7107 3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0584 -0.8683 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 0.2881 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -6.0699 3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 -5.7114 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 -6.4187 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2588 0.3071 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3729 0.7362 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4232 1.8725 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 67 1 0 0 0 0 4 25 2 0 0 0 0 5 29 1 0 0 0 0 5 39 1 0 0 0 0 6 33 1 0 0 0 0 6 41 1 0 0 0 0 7 35 1 0 0 0 0 7 40 1 0 0 0 0 8 35 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 25 1 0 0 0 0 10 27 1 0 0 0 0 10 63 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 25 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 29 2 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 28 2 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 35 1 0 0 0 0 27 62 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 66 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 32 68 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 42 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 41 84 1 0 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 M END > 70036808 > 1.4 > 3 18 32 8 21 10 19 31 30 9 14 16 20 17 15 11 26 12 27 22 25 13 23 7 29 24 1 2 28 5 33 4 6 > 42 1 -0.18 10 -0.73 12 0.37 13 0.37 14 0.28 15 0.1 16 0.57 17 -0.14 18 0.28 19 0.06 2 -0.56 22 -0.14 23 -0.15 24 -0.15 25 0.57 26 -0.15 27 0.36 28 0.18 29 0.08 3 -0.68 31 -0.15 33 0.08 34 -0.15 35 0.66 36 -0.15 39 0.28 4 -0.57 40 0.28 41 0.28 5 -0.36 59 0.15 6 -0.36 60 0.15 61 0.15 63 0.37 66 0.15 67 0.4 69 0.15 7 -0.43 70 0.15 8 -0.57 9 -0.84 > 16 > 14 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 cation 3 11 20 21 hydrophobe 3 32 37 38 hydrophobe 6 15 17 23 24 26 28 rings 6 22 29 31 33 34 36 rings 7 2 9 13 14 15 16 17 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042CAD4800000003 > 148.602 > 71.065 > 11007060 377 18334857268394463716 11421498 54 18272650178129645215 12128747 34 17418097573068708396 12741549 16 14979959216114306435 12788726 201 18127406971899959773 131258 38 16604105252198298051 14705955 166 17774143725924134488 15200665 1 18263925600059367190 15420108 30 17912092655465708125 16090146 7 18260272987881941078 20764821 26 18115596933070402318 20775438 99 16328469798944190247 21033650 10 18272647974346926298 3383291 50 18189331441112196590 4616759 239 17834085904837080200 50150288 127 17823136885746819930 563151 248 17986417545490038605 57527358 35 17060059215910386812 > 815.16 13 6.02 3.42 20.45 6.2 -2.37 -6.81 3.39 -4.28 -3.46 -0.95 -0.02 -3.76 > 1681.317 > 467.7 > 2 5 10 $$$$