11353257 -OEChem-04232409333D 83 85 0 0 0 0 0 0 0999 V2000 6.2830 -1.0594 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 -1.9680 -0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8522 -0.8426 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 -0.5962 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 -2.4033 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 -2.6540 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 3.9425 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8367 0.6870 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.6857 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -4.7730 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -1.4929 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 0.8791 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6035 -0.2104 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 5.0442 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7475 3.5269 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 4.4664 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 2.7707 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.8194 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -5.5716 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -4.3078 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 -5.6587 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -3.5924 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -2.6362 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 0.0265 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 0.2246 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 0.4609 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 1.7405 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 -0.5887 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 1.9714 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 -0.3579 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 0.9221 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 3.2830 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 -1.4328 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6963 5.7372 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2800 -3.4375 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7575 6.1644 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2529 -3.8935 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1822 4.3873 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3423 -2.3357 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 6.2491 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6874 -2.8050 3.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 0.0124 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9322 -3.0553 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5729 -2.5125 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 -2.1991 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 -3.7139 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -2.6922 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 1.8806 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8582 5.3597 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 4.6982 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5352 5.9286 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0555 2.7345 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4294 4.3739 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8903 3.1424 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 3.6988 2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 4.7672 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 5.3366 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -4.9637 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -5.9121 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -6.4564 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 -3.7664 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 -5.1588 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -3.6357 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 -5.1132 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -6.5430 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -6.0055 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 2.5594 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 -1.5852 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2248 1.1024 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 6.4558 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 5.7648 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2961 -3.1289 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0236 -4.2875 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1467 7.1476 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6029 5.4659 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2452 -4.2326 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9215 -4.7552 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 6.6303 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3648 6.9278 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9126 5.2689 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7220 -3.2053 4.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6855 -2.4315 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9917 -1.9604 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 47 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 24 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 3 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 23 3 0 0 0 0 24 25 3 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 30 2 0 0 0 0 28 68 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 69 1 0 0 0 0 32 38 3 0 0 0 0 33 39 3 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 40 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 41 1 0 0 0 0 37 76 1 0 0 0 0 37 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 > 11353257 > 0.8 > 1 2 > 36 1 -0.56 10 0.2 11 0.07 12 -0.15 13 0.07 17 -0.2 18 -0.07 2 -0.56 22 -0.2 23 -0.07 24 -0.07 25 -0.07 26 0.07 27 -0.15 28 -0.15 29 0.07 3 0.7 30 0.07 31 -0.15 32 -0.07 33 -0.07 34 0.2 35 0.2 38 -0.2 39 -0.2 4 -0.14 47 0.15 48 0.15 5 0.28 6 0.28 67 0.15 68 0.15 69 0.15 7 0.2 8 0.07 9 -0.15 > 4 > 9 1 1 acceptor 1 2 acceptor 1 40 hydrophobe 1 41 hydrophobe 4 10 19 20 21 hydrophobe 4 7 14 15 16 hydrophobe 5 1 2 3 5 6 rings 6 26 27 28 29 30 31 rings 6 4 8 9 11 12 13 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00AD3CA900000001 > 59.8187 > 45.713 > 11093857 5 18263662683858421359 11297010 23 17981592776529436917 12758862 56 18266169553780673538 14068700 686 18410857651395127831 15347591 1 18409445877943252432 15400415 2 18411694353273234085 15439362 3 17834672700448129141 22311459 1 18051691036641994060 2747138 104 18115315600017055507 3418910 222 18042412502923625181 > 832.02 24.6 11.08 1.5 2.54 8.6 0.83 16.6 10.46 -12.63 -1.12 -2.08 -0.98 6.43 > 1733.852 > 469.8 > 2 5 10 $$$$