18771239 -OEChem-03292411113D 72 75 0 0 0 0 0 0 0999 V2000 1.3348 1.1885 1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 0.2859 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 1.3770 0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 0.5105 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 1.5650 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 1.9827 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -0.0864 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 2.1619 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 0.0927 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4712 0.3633 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 1.7116 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8707 -1.1051 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 1.1667 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3722 -1.2489 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 0.6241 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7734 -2.7164 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -0.6627 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 0.5371 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -0.7284 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2596 -2.8616 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -1.7944 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 2.7363 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 1.1299 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.5511 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 3.2822 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 2.4419 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 0.2334 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9678 -0.7224 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0479 -0.2556 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8723 -2.0660 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0455 -1.1440 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8697 -2.9545 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9563 -2.4935 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 -0.0405 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 2.1203 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 2.5816 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 2.3762 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -1.1608 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 0.3820 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 1.6856 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 3.2304 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 -0.3274 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -0.4997 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7349 0.8923 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0452 0.8327 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 1.1863 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 2.7677 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3503 -1.5911 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 -1.6394 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9313 -0.7957 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6444 -0.7022 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -3.2631 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 -3.1790 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -1.6042 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5248 -3.9188 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8583 -2.4362 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5318 -2.3538 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -2.5011 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -1.4524 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 3.3164 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -1.8937 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -3.3847 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -2.9549 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 4.3326 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 2.9283 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3526 1.2165 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 -0.0992 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1263 0.7930 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -2.4364 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8911 -0.7853 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7999 -4.0055 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7327 -3.1853 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 2 0 0 0 0 16 20 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 2 0 0 0 0 22 60 1 0 0 0 0 23 26 2 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 32 2 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > 18771239 > 1.2 > 1 16 51 42 89 52 43 79 54 29 8 33 7 56 19 78 58 23 13 81 50 55 49 72 57 76 44 87 74 32 67 64 62 4 35 59 82 63 46 45 12 92 20 21 41 25 53 93 77 65 11 37 31 34 90 88 69 14 48 84 6 22 61 83 47 26 94 71 5 30 15 24 73 36 17 70 68 60 38 9 86 80 3 75 18 28 39 66 10 85 91 27 2 40 > 30 1 -0.57 11 0.06 13 0.59 15 -0.24 17 -0.18 18 -0.2 19 -0.15 2 -0.36 21 0.18 22 -0.18 23 0.12 25 -0.15 26 -0.15 27 0.42 28 -0.14 29 -0.15 3 0.33 30 -0.15 31 -0.15 32 -0.15 33 -0.15 54 0.15 60 0.15 64 0.15 65 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 > 12.2 > 10 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 24 hydrophobe 1 3 cation 4 10 12 14 16 hydrophobe 5 3 15 17 18 19 rings 6 28 29 30 31 32 33 rings 6 3 18 22 23 25 26 rings 6 4 5 6 7 8 9 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 011E6D2700000001 > 67.6865 > 50.846 > 10 15 10159707902255460933 10050765 1 18266459798610226733 11181472 205 12180108861891876372 11386260 185 16588312730533857292 11456790 92 16487256565047700970 11607047 74 18265334092431541660 11672396 167 18408323268498011462 11963148 33 18339916117489588959 12089408 11 18411142428996298268 12498461 61 18272365352967966278 12592606 108 18334295349775959742 12741549 16 16630527332483540073 12838863 1 18410855447913296662 13673619 4 17703793656612575817 13811026 1 18343587334588556926 14202775 3 18272374119276046014 1454969 45 18334574677115924627 14617042 71 10015576217252815098 15183329 4 17967535628486333064 18608769 82 18271525389833121319 20105231 36 18340207488271065175 2026 5 18340207393433664246 20721686 146 10665225947672664746 21267235 1 18342458179766513953 21315763 28 18410014321676686604 21344244 246 18339645538623076206 21781051 124 18339644554785058003 21792961 116 18410569579580824141 21792965 169 18261971712278285276 21895431 317 18335980858231691818 23559900 14 18271801372275206744 23569917 315 18408610257907405170 23576562 1 15141823853991964038 335352 9 18260554420794987894 3383291 50 18410857672543287106 4353968 344 18335700499043722765 44389302 135 18130791101788143862 44575985 110 18334570227572342599 4516262 110 17388273487970079980 484989 97 18044944704329665155 54039377 194 18412263938881756838 9896288 288 17845383167921931729 > 662.4 33.55 3.55 1 32.32 0.38 -0.09 35.14 7.2 0.09 -0.33 -0.01 -0.13 -2.01 > 1396.456 > 372.1 > 2 5 10 $$$$