5484202 -OEChem-12282219503D 78 81 0 1 0 0 0 0 0999 V2000 -8.1337 0.6761 -0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 0.0046 -0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7027 -1.0873 -0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0685 -1.0403 0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7206 0.3527 -0.0949 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5134 -0.3654 -0.8551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3541 1.3685 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -2.3661 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1556 0.4893 0.5461 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7587 1.5203 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 -1.9098 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -2.1575 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 0.2825 -0.4431 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5697 -0.0711 1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 -0.7314 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -2.0861 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 1.7873 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 0.5740 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -0.2188 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.8088 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 1.8537 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2704 -0.6576 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9900 0.6348 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 0.4182 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 0.1598 0.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3466 0.9397 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1484 -1.3609 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 2.4528 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4778 0.4480 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7151 -1.7189 1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.9159 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -1.1864 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 0.4121 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 -0.0969 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 2.2116 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 1.4921 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -3.1273 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -2.8028 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 1.6182 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 2.4678 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -2.3316 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -2.2736 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5477 -3.1377 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -2.0891 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -0.0111 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -0.9986 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 0.7569 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -0.0189 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 -2.2982 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 -2.8834 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 2.6762 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 1.8575 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.2460 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 1.5117 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 0.5301 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 -1.3076 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -0.0086 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 2.3083 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 2.1611 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 2.1817 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5619 1.9253 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7182 2.7406 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8353 -1.5434 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 1.4872 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 0.0092 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 0.5516 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6753 0.7963 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -1.8299 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -1.8310 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0597 2.9836 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0139 2.7310 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 2.8182 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 0.5759 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7068 -0.6071 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 1.0124 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -1.4326 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6563 -2.8009 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 -1.2292 2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 23 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 5484202 > 1 > 1 6 8 4 7 2 3 5 > 8 1 -0.57 15 -0.28 16 0.14 21 0.06 22 -0.14 23 0.49 63 0.15 9 0.14 > 7.8 > 9 1 1 acceptor 1 20 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 8 11 rings 6 13 19 24 25 26 27 hydrophobe 6 2 3 4 5 7 10 rings 6 4 5 9 12 15 16 rings 6 9 15 17 21 22 23 rings > 30 > 8 > 0 > 0 > 0 > 0 > 1 > 5 > 0053AEAA00000001 > 90.8634 > 45.775 > 10 15 18407762534161990042 10076449 9 11097855181726608734 10411042 1 17836366322176490135 11315181 36 17917715716938318241 11719270 70 18343582915368240422 12236239 1 18040155127819343518 12838862 33 18340193142568100149 13533116 47 17894908504626081786 13914758 101 17095519561270555149 14251764 18 18334013900284112462 14347424 109 18335977602708934146 14394314 77 18334296470203735528 15183329 4 18408613560657257812 15301273 46 13912322373764373415 15461852 350 17561080345418288767 1577012 14 18408039624378258454 15849732 13 18409449202590448028 17093844 174 18260548952753006761 18681886 176 18271520992071427521 18927931 339 7853567986136623209 19841028 212 17458618979252416178 20105231 36 8214142979620803409 20281389 69 18408041805931410084 20511986 3 18335696135230401015 20554085 129 17775275054896608986 21033648 29 17346303956785071442 21130935 74 18334575755011045194 21150785 3 15410895158483276893 21792934 111 18339631279695078944 23559900 14 18272366516792983057 24771293 8 18273221875934773564 335352 9 18411419531184293837 34797466 226 12175616292125325554 350125 39 18411698794495602092 4073 2 17968662756484570010 4093350 32 17240756251370215074 5104073 3 18340215188276294424 5381727 24 15791735205569806921 59755656 520 16950282931865142147 6371009 1 18413394232503817417 7226269 152 17989211451569887410 99344 41 18410855460766881086 > 611.52 22.88 2.27 1.21 16.59 0.29 -0.46 -6.83 -1.56 0.12 -0.05 0.75 0.17 -0.83 > 1264.767 > 349.7 > 2 5 10 $$$$