11975375 -OEChem-05122401323D 58 63 0 1 0 0 0 0 0999 V2000 1.8488 -1.3479 -1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -3.0746 1.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 0.1658 -1.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -0.5444 2.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -2.2024 -1.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 2.4605 -0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 1.7762 1.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -0.0261 0.3834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2842 -0.6247 -0.6476 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5077 -1.8739 -1.0468 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7522 -0.6956 -0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6662 -2.9234 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2492 1.4106 0.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8781 -2.4064 1.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9999 -0.1622 -0.4197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -0.9492 1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 -0.9656 -1.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1367 0.5762 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 -1.0261 -0.8666 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2527 1.4982 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 2.5199 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 -0.1345 0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5821 0.8345 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 -0.2413 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 3.8922 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 2.2977 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 -0.4713 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 3.4651 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 -0.5378 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -0.6894 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -0.0400 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -2.3160 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -1.5080 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -3.7974 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 1.6399 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -2.9410 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 0.5825 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -0.1830 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 -1.9801 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 2.3528 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 -0.4884 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -0.0443 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 4.0107 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 4.7119 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 4.0954 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 1.6309 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 2.0004 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 3.2455 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 -2.8975 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 3.2545 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 4.4612 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 3.4553 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -0.3953 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 -1.5133 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4505 0.2419 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -0.1055 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 -1.7465 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -0.3807 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 17 1 0 0 0 0 5 49 1 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 24 1 0 0 0 0 15 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 11975375 > 0.8 > 1 > 34 1 -0.56 10 0.38 11 0.14 12 -0.05 13 0.14 14 0.05 15 0.42 16 0.51 17 0.38 18 -0.12 19 -0.05 2 -0.3 20 -0.29 21 0.28 22 0.05 23 0.56 24 -0.29 27 -0.28 28 0.28 29 0.14 3 -0.3 30 0.14 34 0.1 36 0.1 39 0.1 4 -0.57 40 0.15 41 0.1 42 0.15 49 0.4 5 -0.68 6 -0.56 7 -0.57 8 0.06 > 4.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 21 25 26 hydrophobe 3 27 29 30 hydrophobe 6 8 9 11 13 18 20 rings 7 3 11 17 18 19 22 23 rings 9 1 2 8 9 10 12 14 15 16 rings > 30 > 11 > 0 > 0 > 0 > 0 > 1 > 5 > 00B6BACF00000001 > 121.2736 > 66.016 > 10006869 2 17833268623403581361 10863032 1 18121784095020181005 10906281 52 18339096968446391716 10930396 42 18119498104138145256 1100329 8 18337672026439703010 11578080 2 16155960362344498661 12422481 6 17984975991093824394 12553582 1 18337951186835190697 12788726 201 18409737227561102788 13140716 1 18411708711264053905 13149001 5 18043261325677571754 13911987 19 17968394389315614550 13965767 371 17338188228746551609 14787075 74 18041008319078244680 14790565 3 18336558157016454924 14955137 171 18341069453061046673 15209289 33 18410576192770130402 15420108 30 17697049037043599865 15439362 3 18116994588063676685 1601671 61 18339356358173758525 16945 1 18192457210740253713 17492 54 18260275169857008068 1813 80 18409733937236365740 18681886 176 18200579406599062755 20691752 17 18261379092247398120 21033648 29 16515676792841446964 21330990 113 17988924423216377990 21421861 104 17682966491892836427 21857420 4 15689782073695377870 22907989 373 17038405739140974781 23402539 116 18412260615015010346 23419403 2 17679612152462488513 23559900 14 17417517103304857032 23566358 2 17902517317525146974 2748010 2 15531348148160923063 3178227 256 18261967318489746811 34934 24 18194405494185022769 3493558 16 17488735817527059008 350125 39 18045230589768770803 404807 14 16911755868603094862 460360 51 17898008177505743080 474 4 18336264642987236077 6669772 16 17897162636010994120 70251023 43 18055903545035016751 9981440 41 17189521504707833496 > 576.3 7.94 3.63 1.73 1.18 2.31 0.25 -0.99 -1.06 1.12 -0.31 -0.13 -0.37 -1.32 > 1272.278 > 303.9 > 2 5 10 $$$$