44237404 -OEChem-04242405343D 49 50 0 0 0 0 0 0 0999 V2000 2.5238 3.0474 -0.2372 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -2.1301 0.8416 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -2.0687 -1.2829 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 -2.5878 -0.6396 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 1.2152 0.4231 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 -0.2499 1.8408 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5308 -0.8775 0.2636 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 -0.0644 -1.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 3.7691 0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2081 3.3778 -1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 3.1948 0.7291 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -2.8868 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.3842 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -3.3481 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -3.6822 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 -3.2633 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 -0.2901 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 -0.9031 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -0.5022 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.6179 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 1.3418 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 0.4598 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 0.8609 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 2.3179 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -1.7830 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -0.0528 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 0.5955 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 1.4903 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 1.4454 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 2.3404 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -4.4102 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 -2.7806 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -3.2208 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -3.5618 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 -3.3569 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -4.7555 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -3.0061 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -2.7701 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -4.3433 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -1.5678 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -0.8224 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 0.8097 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 1.5287 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 3.3840 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 -0.0761 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 1.5454 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.4171 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 3.0297 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -0.5005 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 8 17 1 0 0 0 0 8 49 1 0 0 0 0 11 24 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 44237404 > 0.8 > 1 72 51 45 26 16 17 78 83 56 108 28 85 27 99 103 94 32 81 59 21 44 102 76 40 71 47 36 105 106 100 33 73 98 54 84 61 5 24 29 95 112 22 10 57 30 70 111 109 4 48 37 65 110 18 41 6 87 2 62 13 63 55 15 38 79 101 67 90 9 50 75 53 35 64 42 107 58 49 14 68 60 80 91 3 82 8 46 7 52 39 88 93 74 12 86 19 77 11 69 96 31 20 92 97 23 66 34 43 25 89 104 > 37 1 1.45 10 -0.65 11 -0.76 12 0.14 13 -0.14 17 0.42 18 -0.15 19 -0.15 2 -0.34 20 -0.14 21 -0.01 22 -0.15 23 -0.15 24 0.2 25 1.02 26 1.02 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.34 6 -0.34 7 -0.34 8 -0.68 9 -0.65 > 7 > 8 1 10 acceptor 1 11 donor 1 8 acceptor 1 8 donor 1 9 acceptor 4 12 14 15 16 hydrophobe 6 13 18 19 21 22 23 rings 6 20 24 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A3025C00000001 > 77.8248 > 40.614 > 10928967 22 18265626376912216098 11135926 11 18338229475031011972 12107183 9 18198635337087489121 12422481 6 18050029722180737505 12553582 1 18268155262340519934 12633257 1 18201727206248885255 13004483 165 18266451006400643808 13122387 1 18050849124162118166 13533116 47 18270962466261212571 138480 1 18410855447781427528 13965767 371 11671486834856103058 14114206 34 17098074728005092024 14117953 113 17983581805954058415 14659021 117 17759795954302239938 14790565 3 17906173206852726036 14863182 85 18264207084053598636 14866123 147 17835240047968754057 15250474 111 18127684040498622783 17138139 8 16980386679337585502 17818456 19 18058180435905162249 1813 80 17603585283326898669 20511986 3 17774147015678970549 20775530 9 18266455408884696366 21421861 104 18341061773612516360 21796203 349 18049196352411834610 23559900 14 18411412891349359610 3027735 51 16897911771236524276 345986 75 17988932132493043689 3680242 22 18341339907320591235 392239 28 17630580471579350792 460360 51 18338245886043189953 46194498 28 17821730580209603788 463206 1 18335704901422403714 5265222 85 16322895739142770982 5309563 4 18266742381166500682 56633871 153 18271811160067798127 613672 6 18123168140179653974 6433294 58 18338232781754643094 6823239 73 17630913605963956668 7097593 13 18413385440968876886 > 555 10.52 4.89 1.39 5.06 0.81 0.03 -8.17 -1.13 -5.72 0.36 0.1 0.01 -0.33 > 1176.953 > 316.2 > 2 5 10 $$$$