44575539 -OEChem-04262400113D 74 81 0 1 0 0 0 0 0999 V2000 -1.1173 -3.9499 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 -0.7621 -0.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -1.1817 0.5996 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8869 0.7853 0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 0.6194 1.1084 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8271 2.6469 1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 0.3834 1.1956 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4913 1.1687 0.5281 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5814 0.1668 -0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8964 1.2909 1.6071 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1735 -0.5004 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -0.5941 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 2.0171 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -2.0818 -0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1794 -1.1497 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 2.1565 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 -1.6684 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -3.5104 0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7428 2.0302 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -0.3582 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -4.5888 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 2.8925 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 -2.4016 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 2.4391 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -1.1132 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 0.2962 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 1.1384 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -6.0076 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 -4.2834 -1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -2.1201 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 3.8826 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 3.4147 -2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 4.1370 -2.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 1.1176 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 0.5032 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7043 1.2216 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8999 0.6162 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1921 1.3468 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 0.0553 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 1.3727 2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 0.0904 3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -1.2858 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 3.0385 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3413 1.5659 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -2.0376 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -0.6152 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 -2.1546 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -3.7700 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 2.8620 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 2.0947 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 3.2882 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -3.2275 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 1.9322 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 -0.9413 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1563 0.3294 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 1.7059 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 1.8046 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -6.3656 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -6.1517 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 -6.6416 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 -3.4249 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -4.0876 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5374 -5.1309 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -2.7162 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 4.4571 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 3.6194 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 4.9014 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1813 2.1940 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5295 -0.5793 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6486 2.3045 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9664 -0.4663 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0508 2.4298 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6998 1.0073 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8445 1.1448 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 26 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 31 2 0 0 0 0 23 30 2 0 0 0 0 23 52 1 0 0 0 0 24 32 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 34 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 M END > 44575539 > 1 > 1 2 4 3 5 6 7 > 49 1 -0.3 10 0.74 12 -0.14 14 0.51 15 0.27 16 -0.14 17 -0.14 18 -0.05 19 0.3 2 -0.57 20 0.1 21 -0.04 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 0.62 27 0.37 28 0.09 29 0.09 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 -0.15 37 -0.29 38 0.14 4 -0.66 48 0.1 5 -0.84 51 0.4 52 0.15 53 0.15 54 0.15 6 -0.87 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.14 70 0.15 71 0.15 8 0.14 9 0.57 > 6.2 > 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 38 hydrophobe 1 5 cation 1 6 cation 1 6 donor 3 21 28 29 hydrophobe 5 4 8 9 13 19 rings 5 5 7 10 12 20 rings 6 12 17 20 23 25 30 rings 6 16 22 24 31 32 33 rings 6 6 7 8 10 16 22 rings 9 3 7 8 9 11 12 14 15 17 rings > 38 > 6 > 0 > 2 > 0 > 0 > 1 > 3 > 02A82B3300000001 > 158.0784 > 71.586 > 10930396 42 18264467544182072522 11445158 3 17541999403244331232 11477941 20 14367806451730656981 11578080 2 15865215657036273156 13140716 1 18054221309507940282 13165054 189 18263371433440192753 13540713 5 17755007937423988696 1361 2 18411141303187053799 14294032 229 17905903822287230689 14918310 93 18268706104475289631 15324884 4 18264794098465595506 15439362 3 18337678615036216604 15448158 6 17408533835634418646 15484559 13 18337404754999403887 15664445 248 18117285761239266325 15840311 113 18131068225778191697 16090146 7 18270417064737178264 16114785 44 14970613555581415937 16728300 4 17319548229975828330 17492 54 17969811655804412180 18365409 1 18200587124718812287 19319366 153 18272364274872444519 20028762 73 18130222653849081799 20691752 17 18266153098800320846 21033648 29 18271511104544918874 21049683 271 18122632656046764271 22121540 332 16950830458305959821 22149856 69 18342189869513250529 23558518 356 17828757683793010298 3178227 256 18339652157220056923 338550 245 18340203111282269751 340366 18 18261391199665513588 3493558 16 15439296935783556102 46194498 28 18187367610692983485 57527293 21 17972852995604694552 57527306 92 17168438086204096526 57527452 28 17988649527961078478 70251023 43 17110729969206596699 > 750.36 11.86 6.3 1.88 37 7.23 -0.22 -6.83 1.16 -3.24 -3.66 -1.54 -0.97 -0.23 > 1677.589 > 390.4 > 2 5 10 $$$$