6439776 -OEChem-05082402263D 57 57 0 1 0 0 0 0 0999 V2000 -4.7148 2.5183 0.3274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.5717 1.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0180 0.8084 -0.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 0.2196 1.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 1.4148 0.3034 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4255 1.4576 -0.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9781 1.7467 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6501 0.5513 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 0.4859 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7831 -0.6488 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 0.7125 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 -0.3086 0.5527 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2064 0.2172 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -0.7810 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4835 -1.8190 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -0.2594 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -1.2447 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 -0.6510 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6472 -3.0028 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3502 -1.6826 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7046 -1.1314 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1821 0.0299 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5786 1.9386 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6381 0.7834 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 1.6762 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 2.0884 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 2.5776 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0652 0.2616 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6409 0.8581 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 -0.4899 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7962 -0.9881 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3472 -0.3560 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 1.6858 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -1.2526 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 1.1484 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 0.4530 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -1.7118 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -1.0352 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9074 -2.1326 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4719 -1.5048 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 0.0551 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9523 0.6440 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 -1.5878 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 -2.1290 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 0.2304 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 -0.3100 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 -2.0198 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 -2.5637 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2476 -2.7298 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1504 -3.8279 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6746 -3.3632 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -0.9552 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4639 -1.9186 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -0.8074 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 2.6141 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1854 1.6093 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2215 2.4720 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 2 52 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 6439776 > 1.6 > 1 92 61 43 34 108 74 7 28 93 72 38 25 32 12 39 90 83 16 15 70 73 86 47 45 77 10 2 41 5 106 105 30 59 11 19 48 50 13 65 37 21 89 99 60 79 18 75 102 3 88 36 85 71 55 9 52 23 84 97 4 56 103 64 49 20 76 29 95 57 51 24 17 22 44 69 80 67 101 31 87 100 107 33 54 98 14 63 78 27 81 109 53 96 62 42 58 104 46 91 66 35 82 94 8 40 6 68 26 > 18 1 -0.3 11 -0.29 12 0.42 2 -0.68 21 0.06 22 0.66 23 0.28 24 0.1 25 0.1 3 -0.43 30 0.15 33 0.15 4 -0.57 5 -0.05 52 0.4 6 0.09 7 0.09 9 -0.19 > 15.6 > 6 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 4 7 8 10 15 hydrophobe > 23 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 0062436000000001 > 14.2832 > 30.446 > 10076449 9 17703791436056032427 10162869 55 17603867831971229406 11135609 127 18187370987143978804 11315181 36 18341050732127064097 11443803 9 17531241773057483706 11828042 226 17774156941981889024 12082328 90 18201438026338001653 12838862 33 16008744727877850354 13422730 43 18261106370466947003 14142895 15 18341894121642731452 14150023 24 13839982213823222593 14202775 3 18201443511608364414 14251764 18 17603305929747020578 14251764 46 17894915100593340317 14671636 106 18411699924510045855 15461852 350 18409452483618355871 15510794 2 18341335522702729574 15716309 27 8430303637489562976 16120349 18 18113338635530302860 17686467 74 18410570708603711345 1818759 1 14692572126246046636 18335252 98 18131072623697985671 20621476 8 9367344838264518599 21049683 271 18131067134693150856 21095123 145 17418092139924042151 21150785 3 17917709076633957324 22224240 67 17894632526611573042 246663 6 12679456483083625948 28498 318 11602540910201045946 395649 100 18040437728827131083 437795 160 18261390078663179715 54583773 228 18338239366044769404 67123 10 18412263930518493614 9995097 26 18343022207440189511 > 449.85 37.75 2.29 0.95 31.17 0.36 -0.22 2.92 5.41 -4.35 0.03 0.07 0.08 0.65 > 851.55 > 278.4 > 2 5 10 $$$$