91757 -OEChem-03292402473D 41 41 0 0 0 0 0 0 0999 V2000 3.0047 1.3861 -1.6763 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 0.6336 -1.8804 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.9565 0.0554 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -2.5846 1.2099 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 -2.7121 -0.9599 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -2.2807 0.9668 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -3.7804 0.0219 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 1.4661 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 0.6810 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -2.0707 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 2.8824 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 2.1773 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 0.6837 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 0.1605 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.1503 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 2.7700 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 2.2992 1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -1.2167 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -1.5136 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 1.0209 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 0.3807 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.8537 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 -2.4753 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 3.0281 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 2.0248 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 2.6401 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 2.4176 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 3.9462 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 3.2562 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.7587 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 3.3682 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 2.7985 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 2.5785 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 1.2400 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -2.3954 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 2.9835 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 3.7194 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 3.4057 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 2.8729 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 2.3313 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 1.7377 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 91757 > 0.8 > 2 3 5 4 1 > 22 1 -0.37 10 -0.62 12 0.14 13 -0.14 14 0.09 15 0.09 18 0.17 19 0.17 2 -0.37 20 0.62 21 0.62 22 1.16 23 0.82 24 0.23 25 0.23 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.57 9 -0.57 > 8 > 5 1 10 acceptor 1 24 hydrophobe 1 25 hydrophobe 3 11 16 17 hydrophobe 6 10 13 14 15 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001666D00000002 > 86.0764 > 25.373 > 10967382 1 18412263904500984210 1100329 8 18338797814677623411 12403259 226 17620190270684388010 12553582 1 18201159849500398596 12788726 201 18056190272302224544 13140716 1 18411136922268054347 14178342 30 18267859673679119289 14223421 5 18193268826621206035 14787075 74 17693109869243806148 16752209 62 17979346469762410431 16945 1 18191870024239135486 192875 21 18123739868550167629 19591789 44 17763753486890800740 20510252 161 17979651339626812732 20600515 1 17829571064678285106 20715895 44 18116977910884605093 20905425 154 18340211915611772598 22182313 1 17767957993406745185 2334 1 18338516451301620343 23419403 2 17403962195451922232 23558518 356 18055363439611131113 23559900 14 18412823591102180500 2748010 2 16896237815927158135 3380486 77 17827906335206999722 350125 39 18334583485281861862 352729 6 18340208475417068111 394222 165 17967806115955694473 469060 322 17682138890581964329 6438718 38 17202503116727520833 7471813 234 17771596015500541581 81228 2 17980474568808929930 9981440 41 17121933322869068977 > 469.1 6.32 4.25 1.62 0.83 1.63 -0.02 -1.25 -2.78 -0.49 0.82 0.3 -1.4 -0.11 > 959.447 > 275.7 > 2 5 10 $$$$