59215874 -OEChem-04182411363D 81 85 0 1 0 0 0 0 0999 V2000 2.5122 -4.2509 0.9442 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 1.4639 2.7801 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -0.7075 2.6682 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4964 0.4427 1.5909 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -1.2848 -3.4070 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 -1.5992 -3.0035 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 -2.7478 -1.9242 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 0.3061 3.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 2.5779 -1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6448 -0.5064 0.0415 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.8911 0.1407 0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 1.8079 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 1.5498 0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 0.1587 -1.1002 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1886 0.9384 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8263 0.9928 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -1.4681 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8792 -1.0764 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4645 -0.7426 1.1594 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3881 0.0193 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7732 0.0734 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 0.4975 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 -0.5294 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -0.1898 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 1.1474 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 2.0994 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -1.2471 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 2.7705 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 2.2917 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -1.8389 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 1.2126 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 1.6100 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 -1.6701 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 3.8898 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 3.4494 -1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -2.8538 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 0.6194 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 1.5457 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -1.4119 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -2.6852 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 -3.2770 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -0.4356 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 0.4909 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -0.4998 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 0.4217 1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -1.4954 -2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6796 -0.5818 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3364 1.8893 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0593 1.1594 -2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 1.4091 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 1.8377 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4217 -2.2209 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2110 -2.0059 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6007 -1.2965 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6955 -1.9960 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 -1.5320 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2079 0.5859 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7551 -0.4125 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4265 -0.4898 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2471 1.0345 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 -1.5733 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 0.8154 3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 3.1614 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 2.0689 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 0.8949 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 0.4090 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -1.2347 2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 4.6053 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 3.5959 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 4.4556 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 4.3577 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 3.7447 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 2.8083 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 0.6524 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 2.3060 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -3.3270 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 -1.9875 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -0.3590 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -1.5689 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -3.0171 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0226 -1.3226 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 46 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 39 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 40 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 41 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 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 41 1 0 0 0 0 40 80 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 81 1 0 0 0 0 M END > 59215874 > 1.2 > 1 25 21 10 23 12 17 22 18 2 11 24 7 20 16 4 15 3 9 13 6 14 8 19 5 > 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 16 0.37 17 0.27 18 0.27 19 0.37 2 -0.34 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 > 10.4 > 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 15 18 20 rings 6 10 11 14 16 17 19 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0387900200000001 > 167.2099 > 55.906 > 11408170 132 18188484650562082861 11578080 2 17168981163312015335 11719270 70 18334288790806972155 12156800 1 12546878183235386686 12522641 33 18059854004350141284 13782708 43 17677907888697789867 13811026 1 18409444760961026957 14040221 8 16009023922411823079 14725015 67 18260539022641516496 15183329 4 18041002834400246261 15328829 1 18060695105218335359 19315092 285 15553343405759491740 19315958 150 18269262625823011744 21792938 703 17846497088816956335 24893992 56 17967812782731199339 27425 322 16662058147386387548 513532 50 18270965640295292158 57527358 35 16557640612378592864 59755656 215 18260830397754721021 6081469 158 8141816014298109472 6669772 16 18337399360535745260 6679774 75 17896301657971293666 > 864.08 21.35 3.64 2.63 40.08 0.21 -0.27 0.25 -1.91 -4.65 -0.35 -3.09 0.74 1.7 > 1880.035 > 474.5 > 2 5 10 $$$$