67132564 -OEChem-04252405053D 80 84 0 1 0 0 0 0 0999 V2000 3.8877 -2.3199 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 2.2467 2.4897 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 -1.7521 -0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -1.3257 0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -1.5431 0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 2.5268 0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 -2.7186 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -1.0531 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 -2.0265 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -0.3599 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -2.4137 -1.4032 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2221 -0.6629 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4154 -3.1445 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -0.4289 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -1.3660 -2.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 0.8159 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2393 -2.2256 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 1.0434 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 -1.3958 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -0.0321 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 1.9349 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -2.8998 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 3.6419 1.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8651 2.3082 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 0.1531 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -3.4136 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -3.6960 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 4.9830 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 2.4938 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 1.4169 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 3.5869 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -4.7236 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -5.0061 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 5.2468 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -5.5198 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 4.0214 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 3.1014 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 3.9705 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 3.0505 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 3.4850 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -3.1772 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -3.5254 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 -1.7460 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -0.2565 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 -1.3282 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -2.7915 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 0.1125 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 0.4291 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -3.1610 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 0.2448 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -1.2673 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 -3.6137 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 -3.9822 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -1.0815 -3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8326 -1.7661 -2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 -0.4564 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 -1.7230 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7719 -1.4649 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9940 -2.8127 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 3.5411 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 3.1776 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 2.2015 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 -0.6773 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 4.9896 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 5.8074 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -2.8215 2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -3.3071 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 3.4823 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 1.5583 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -5.1259 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -5.6248 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 5.4368 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 6.1456 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 4.4246 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -6.5399 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 4.4034 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 2.7836 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 4.3093 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 2.6782 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 3.4461 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 62 1 0 0 0 0 7 9 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 10 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 49 1 0 0 0 0 12 14 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 17 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 16 2 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 31 1 0 0 0 0 23 60 1 0 0 0 0 24 29 1 0 0 0 0 24 61 1 0 0 0 0 25 30 1 0 0 0 0 25 63 1 0 0 0 0 26 32 1 0 0 0 0 26 66 1 0 0 0 0 27 33 2 0 0 0 0 27 67 1 0 0 0 0 28 34 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > 67132564 > 1.2 > 4 38 22 73 57 16 9 126 102 20 41 30 113 78 97 61 40 99 81 19 37 69 6 25 101 62 110 52 116 83 122 114 35 29 90 84 75 17 72 11 80 121 74 82 107 26 70 96 42 44 47 87 65 53 88 50 66 31 77 108 120 51 27 86 46 98 115 104 45 59 55 63 106 119 13 125 79 91 5 105 123 95 56 21 94 34 92 3 15 71 24 93 67 54 109 39 85 68 117 1 118 36 60 124 111 49 28 112 43 18 103 2 58 8 23 76 7 48 89 10 100 14 32 64 33 12 > 50 1 -0.57 10 0.27 11 0.27 12 0.41 14 -0.03 16 -0.01 18 0.03 19 0.54 2 -0.57 20 0.09 21 0.62 22 0.12 23 0.44 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.14 32 -0.15 33 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 5 -0.29 6 -0.73 61 0.15 62 0.37 63 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.27 70 0.15 71 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.27 80 0.15 9 0.27 > 11.2 > 12 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 cation 1 34 hydrophobe 1 4 cation 1 6 donor 6 18 20 24 25 29 30 rings 6 22 26 27 32 33 35 rings 6 3 4 7 8 9 10 rings 6 31 36 37 38 39 40 rings 6 5 14 16 18 19 20 rings > 40 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 04005C9400000004 > 130.0799 > 60.921 > 10032420 55 18272374217389496852 10190108 129 18264507203435082905 10940486 97 17691395322446971702 11421498 54 18408888451386274127 11445158 3 17039557975455077747 12608794 3 18051441713690124864 12788726 201 18337104669759996195 1361 2 17618489322634825199 140371 6 17979646946149841960 14400156 266 18263637361168730122 14681490 219 18341053037817211141 14725015 67 18194103329918434688 15324884 4 17335066045599666000 15439362 3 17764310935260589609 15484559 13 16397967665175993605 19319366 153 18265617580792495372 20764821 26 18410007693729648728 20775438 99 17766230437954987349 21133410 38 17984428696997446905 21857420 4 17689951770995024391 > 791.52 10.17 9.13 1.83 4.59 0.42 -0.02 -0.19 6.27 3.33 -2.24 -0.26 -0.19 -1.78 > 1703.055 > 434.4 > 2 5 10 $$$$