67313334 -OEChem-04232417153D 52 55 0 0 0 0 0 0 0999 V2000 -4.1575 -2.3580 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9123 -0.5216 0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 0.5257 0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -2.9134 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 4.1730 -0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 2.7669 -1.7041 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9928 -0.0260 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.2002 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7007 1.1985 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 -1.2867 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8563 0.2050 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -1.3086 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 -1.1012 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -0.7137 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -1.5075 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 0.6748 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -0.3119 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -1.6964 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -0.1183 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -1.5028 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.8285 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 1.9482 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -2.8866 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 -1.5639 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 2.9739 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9995 2.1671 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -3.5249 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 3.3880 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 4.3493 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 -0.3900 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 0.7548 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6954 1.3426 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8235 1.0800 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 2.1143 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8892 -1.1011 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8508 -1.5831 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5107 -2.1405 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8361 0.3917 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 -0.6574 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2243 1.0749 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 0.1470 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 -2.3082 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.4839 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 -1.9657 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 -3.4257 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -1.1151 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 1.4093 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -4.6054 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 3.5822 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 5.3184 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 2.1606 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 3.5363 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 3 21 1 0 0 0 0 4 24 2 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 29 2 0 0 0 0 6 25 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 67313334 > 0.8 > 1 29 15 25 2 27 31 24 16 13 22 17 33 14 26 23 28 4 30 32 3 8 18 6 11 19 10 5 7 9 20 21 12 > 37 1 -0.57 12 0.42 13 0.09 14 -0.02 15 -0.15 16 0.13 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 0.23 22 0.05 23 -0.15 24 0.16 25 0.41 26 -0.15 27 0.16 28 -0.15 29 0.16 3 -0.57 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.4 52 0.4 6 -0.9 8 0.06 > 5 > 11 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 3 16 cation 4 7 9 10 11 hydrophobe 5 2 3 15 16 21 rings 6 13 14 17 18 19 20 rings 6 4 15 21 23 24 27 rings 6 5 22 25 26 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 04031EB600000001 > 110.3318 > 55.936 > 10165383 225 17183086059076863360 10411042 1 18339078164816228262 10673678 19 17605295054209822948 10688039 33 18335984147347724932 10763959 59 18335696118852268453 11135609 187 18191033502998745124 11405975 8 18340207487906892995 11421498 54 13479122454684536079 11720765 8 18342168977437308713 12107183 9 18270689654275697449 12166972 35 18201718453537682689 12516196 113 18341047432542706274 12645989 146 18342453725811757455 12788726 201 18191865613729917610 13004483 165 18268983203349907970 13134695 92 18201428207852969044 13533116 47 18339078315440497783 13583140 156 18268154339191829779 13590594 115 18339084774733870049 13782708 43 17894912936605648099 13878862 14 18264183947048503301 13911987 19 18046368554966248524 14028597 1 17750785550859043266 14294032 229 16342048411343688299 14849402 71 18338243760092166793 14866123 147 17402329274603286386 15021287 119 18343858905956407767 15131766 46 15623650723879839354 15183329 4 18342738464805408923 15420108 30 17766817787754676008 16087824 20 18195529182400550785 16988056 13 18337098042847784389 16993438 75 17830460479913939393 17844677 252 18411143563131310979 17868525 174 18412541024692236121 18335252 114 18339630150181866813 18681886 176 18342448245006544379 20642791 13 18196656199088009114 20832881 197 18334857182209995171 21033648 29 17895457199361625013 21033650 10 15625128415498158267 21065198 57 18338515365260430871 21133410 127 17752754999613529741 21279426 13 18336257930396438421 21478907 32 18195245512431184234 21860390 5 18271531978165033567 22033318 11 17912680971717039593 221357 26 18336820905998318111 23559900 14 18410848897835293923 24771293 8 18057304271656420034 249057 25 17917997196563268219 249057 3 18343015597622970143 3103668 31 17902231113853267261 340366 18 18131347527242910487 345986 75 18118108183031076210 3886686 26 16677782955108540058 4015057 19 18339633543079663495 4073 2 18113902710063996859 4144715 1 18334582382287520379 4340502 62 10665235838507664562 44317340 157 18268981159541236599 46194498 28 17894628184025169044 513532 50 17631742680881575412 5265222 85 17252603764565818972 58902169 19 18059276705543922589 6442390 28 17185319184314184098 6443956 14 18410012143801012038 81228 2 18191864523245612792 9981440 41 17619619628513112225 > 566.03 13.45 4.82 1.12 22.4 4.72 -0.06 -8.03 1.32 -5.98 -0.23 0.38 0.63 -0.16 > 1248.693 > 304.6 > 2 5 10 $$$$