70527057 -OEChem-04182402363D 39 40 0 1 0 0 0 0 0999 V2000 1.4921 1.1483 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4170 -1.9466 -1.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8847 -0.0904 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 0.9070 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9485 2.2201 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 -0.2042 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 2.0990 -2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -1.0744 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 -0.3595 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 0.9390 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -2.0998 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -1.3848 1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -0.3255 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 1.9884 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -2.2550 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 0.5089 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -0.5404 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 1.7733 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 0.2841 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -0.7378 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 -0.8495 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 0.5802 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 2.9887 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 2.5869 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 1.4718 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 1.6839 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 3.0885 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 -0.9679 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 0.3121 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -2.7778 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0178 -1.5038 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -1.1572 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 2.9754 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 -3.0529 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 -1.5461 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 2.6037 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 1.0218 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 -1.4912 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3888 -2.0677 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 21 1 0 0 0 0 2 39 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 3 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 M END > 70527057 > 0.8 > 1 24 25 16 29 12 20 26 5 17 33 22 21 15 13 19 4 32 34 8 23 18 3 11 6 7 9 14 27 10 2 30 31 28 > 31 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.18 2 -0.65 20 -0.14 21 0.71 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 0.42 6 -0.14 8 -0.15 9 -0.15 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 hydrophobe 3 2 3 21 anion 6 10 13 14 16 17 18 rings 6 6 8 9 11 12 15 rings > 21 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 0434285100000001 > 63.7327 > 35.577 > 10 15 8935002608070952055 10378564 45 16443334352092773231 10498660 4 12252196159897074062 10670039 82 13335008353251704454 12166972 35 18334856087209254956 125118 31 9727371129947832379 12596602 18 11455894672407571983 12616971 3 18337402560671795001 12661589 4 17560812068834361902 13150687 139 18126027064366363660 13533116 47 18410855477513895912 13760787 5 18261684731032220617 13862211 1 18271802437231475107 1420 369 18201438055996642475 14251740 57 17632303328658744614 14251752 14 18335134251399378077 14347332 77 18409446951948541317 14528608 73 12107790713715638483 15183329 4 17968090877167559005 15188451 53 18200866284233227378 17349148 13 18341337707896239834 17857418 61 18272368676839662315 18222031 100 18334859364575276402 18335252 98 17678188289901164243 19377110 9 11815598784342416909 193927 3 18410866433775112035 20028762 73 18272650121419981510 20369508 70 17988643033975866296 20388580 30 18334014969651912824 20554085 129 18195527224301873272 20626108 58 18337670802938461160 20645477 70 18260551134343159336 21304303 282 17111576043721311988 23081809 10 18341898524179329849 23522609 53 18125471754896250945 23559900 14 18040719211580834368 23622692 118 18410295766214073316 25147074 1 18339940232934039801 293599 30 10809346620432228635 29717793 49 18334573538575090389 3004659 81 18409732863225321238 312423 11 18336563641499515168 338550 245 18272366499001509279 3472631 163 7853274458970457930 34797466 226 16805889614765808317 46194498 28 17676206883716062004 465052 167 18131354132897044279 5104073 3 17489301919891321898 5281201 14 17894347778421533348 5718773 13 18198901414548738974 59682541 52 16805591552309207723 6025842 7 18187931728824313356 7164475 11 18339930324576460316 76465 3 18343582923672831449 8988823 20 17203320139333352554 960060 61 18335707182033758693 > 414.56 14.88 2.41 1.34 20.92 0.4 0.3 -9.81 3.09 -2.52 0.57 -1.43 0.26 -2.25 > 875.367 > 232.5 > 2 5 10 $$$$