69085644 -OEChem-05052413303D 83 87 0 1 0 0 0 0 0999 V2000 5.3691 -0.0388 0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 1.3627 1.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1046 -0.7509 2.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5511 2.0173 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9846 1.0579 0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -1.5605 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -0.3908 0.6858 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 -3.4098 -0.8927 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -0.2138 -0.1907 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -3.5365 -0.9671 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8284 1.6114 -0.4393 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5808 2.3098 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7033 0.5194 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5095 1.0267 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9468 2.7947 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7362 1.6657 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5518 0.7376 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 0.1951 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -1.1957 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -1.8074 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -0.0503 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 -0.6598 1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -2.2191 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 -1.6260 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 -0.5455 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 -0.4633 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 -2.3448 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 0.1567 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.3809 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 -1.7832 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -4.0042 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7485 0.3542 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 0.4726 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3378 0.7945 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 2.0146 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7150 1.0316 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6154 1.3536 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3040 1.4721 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6105 1.1949 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2238 1.8446 -1.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6362 0.9935 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6116 2.3718 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7156 1.6164 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0004 3.1604 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1977 0.0842 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8789 -0.2988 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 1.7441 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6880 0.1158 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5126 3.1975 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8133 3.6165 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0002 0.9036 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6759 2.0676 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5376 0.3052 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 0.0127 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3719 1.6485 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 0.9205 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 -0.7329 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 -2.0713 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 -0.8806 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.9128 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -2.7500 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 0.1990 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 0.8525 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 0.2598 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.9020 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 0.1356 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 -2.3391 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 -0.4576 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -4.9646 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 0.1352 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8387 0.7540 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 2.2727 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 1.4330 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 2.9577 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2322 1.1248 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0679 1.7005 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2421 0.2000 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6070 2.8433 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0449 1.2419 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4744 1.9761 -2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0367 1.9545 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4677 0.3666 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1713 0.5195 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 2 35 1 0 0 0 0 3 26 2 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 53 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 23 2 0 0 0 0 8 31 1 0 0 0 0 9 26 1 0 0 0 0 9 32 1 0 0 0 0 9 68 1 0 0 0 0 10 27 1 0 0 0 0 10 31 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 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 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 22 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 37 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 75 1 0 0 0 0 37 38 1 0 0 0 0 37 76 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > 69085644 > 1.2 > 4 42 9 35 50 41 49 31 29 56 45 60 37 22 52 47 61 46 30 48 1 32 44 40 57 8 25 51 55 26 34 43 14 19 54 33 58 53 18 21 24 5 28 27 59 39 20 16 7 12 13 17 10 2 38 6 3 36 23 11 15 > 42 1 -0.36 10 -0.62 13 0.27 16 0.27 18 0.28 19 0.37 2 -0.36 20 0.37 21 0.3 22 0.3 23 0.41 25 0.08 26 0.69 27 0.31 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.47 32 0.12 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.08 39 0.28 4 -0.36 5 -0.9 53 0.36 6 -0.84 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.66 70 0.15 71 0.15 75 0.15 76 0.15 8 -0.62 9 -0.55 > 14.4 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 9 donor 3 39 40 41 hydrophobe 3 6 8 23 cation 3 8 10 31 cation 6 24 25 27 28 29 30 rings 6 32 33 34 36 37 38 rings 6 5 11 12 13 15 16 rings 6 6 7 19 20 21 22 rings 6 8 10 23 24 27 31 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 041E29CC00000004 > 143.0035 > 76.302 > 10165383 225 18412823590780323222 10533779 47 14996273718592838800 11061554 47 17894627020606243429 11607047 141 16878777198560069818 11607047 191 17748826319680533498 12838862 33 18202280321607900698 14251920 17 18335420171835843765 14359421 15 11743849036575797740 15247644 1 11599999964837430893 15274700 259 18413388723110010580 15343295 29 18342174463555151820 155225 1 18408322190023370236 15890870 6 18413390947465252498 16087824 20 18411138044182913560 19315958 150 16732978705073288106 20105231 36 11383822785072261005 21895431 317 12391248072054764284 23399689 5 18333734624568703652 306946 40 18040152903664561837 335352 9 17988926700145065978 3991529 128 18186803586443694053 44389302 135 12251903694068177929 4516262 110 18413673505022135470 54039377 194 9799695887819626466 57303763 39 18059571439612819911 57828716 8 13254804513489976116 > 790.4 52.73 3.2 1.57 3 2.61 -0.17 -61.65 17.35 4.17 1.39 -1.51 -0.26 0.46 > 1672.923 > 437.7 > 2 5 10 $$$$