69891277 -OEChem-03282422373D 53 56 0 1 0 0 0 0 0999 V2000 3.7380 2.0224 -1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 0.3791 0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 1.6589 0.4401 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 0.6828 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -0.0102 -0.2670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3718 -0.3037 0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1287 -0.5366 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 -1.1696 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -1.4887 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -0.1682 0.8099 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9465 0.9212 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 1.8670 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 1.2109 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 0.3682 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -2.4499 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 -0.3399 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -1.7211 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9898 -0.8091 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 0.3339 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 -2.4343 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -0.4042 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -1.7790 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 0.2683 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 2.2729 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7627 1.6289 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 -0.8370 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 -0.6750 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 0.2585 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -1.3114 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 -1.5152 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 -2.0557 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 -2.0658 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -1.1623 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 0.6750 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 1.5426 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 2.4459 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 2.5868 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 0.5508 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 2.2149 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 1.3181 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -0.4171 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 1.1673 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 1.3296 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -2.9581 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -3.2146 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0769 -1.6638 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -1.1632 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7697 -0.0866 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -3.5006 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4245 -2.3503 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 -0.2659 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 3.3370 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6947 2.1637 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 43 1 0 0 0 0 3 19 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 69891277 > 0.8 > 1 36 5 14 32 28 37 24 35 43 34 11 30 26 29 25 3 8 19 13 38 31 33 41 27 20 42 15 18 16 22 9 4 2 12 10 21 40 17 7 23 6 39 > 22 1 -0.57 11 0.45 14 0.06 15 0.14 16 0.1 17 -0.14 19 0.31 2 -0.87 20 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.62 43 0.4 49 0.15 5 0.06 50 0.15 51 0.15 52 0.15 53 0.15 6 0.37 > 3.8 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 3 4 12 13 hydrophobe 6 16 17 19 20 21 22 rings 6 2 6 9 15 16 17 rings 6 3 19 21 23 24 25 rings 6 5 7 8 10 11 14 rings > 25 > 1 > 2 > 0 > 0 > 0 > 1 > 3 > 042A74CD00000001 > 88.9503 > 45.727 > 10319926 262 18200863071734781986 10411042 1 17910107247131221559 10595046 47 18191589859533256060 11315181 36 18335136522566418747 11552529 35 17388271301346071795 11578080 2 12894535199293026587 11646440 116 17561372781325813689 12107183 9 18047466721240768578 12166972 35 17969777674233994031 12236239 1 18333732437902094762 12403259 415 17703790361802258907 12403260 363 18270114746816838727 12422481 6 18189049802794243046 12596602 18 17603872242944678057 12616971 3 17967533488885465148 12633257 1 18411699880958882189 12838862 33 18269824351605173441 13073987 5 18264489662255778616 13167823 11 18334575784516126922 13177829 73 18413109441917121753 13583140 156 17131826594760902102 13590594 115 17458343026833748620 13785724 45 17904200326541898018 14251764 18 18334012809088021604 14294032 229 18201155461278607809 14466204 15 18343019965018796937 14739800 52 18054506087230988608 14790565 3 18409453617373670860 14849402 71 18115309016239184492 15021287 119 17676489436656152268 15131766 46 16807592822380140117 15142383 8 17385996226972252996 15183329 4 18408044013454656820 15238133 3 18413672413725415080 15250474 111 18336538421351650778 15461852 350 17346589811478287957 15788980 27 18335424585901616226 1601671 61 18413108346932543878 16120349 21 18264766550767060722 17349148 13 18130788992214681935 17818456 19 18411422799675654076 1813 80 17240769428483158430 19489759 90 17988922271485196411 20511986 3 18335408093522813032 20554085 129 17702652260236343259 20567600 75 17489592247096211982 21033648 29 17274805974656557378 21065198 48 18261957452401046422 21267235 1 18260269659604208882 21279426 13 18129389206675822390 21365058 113 14851893526149314462 21421861 104 17969776389796569010 21792961 116 16558758889382902192 23402539 116 18201715167687403301 23522609 53 17896343383969022300 23559900 14 17987815016121226054 23569917 315 18411140238495198279 23569943 247 16951387855067237954 25147074 1 18261395601938154150 3004659 81 18410018745518920820 335352 9 18412825789302399549 345986 75 17823960282970536640 350125 39 18411419535980212625 3680242 22 18339368448369501603 4073 2 17896606266242629202 4214541 1 18411701002029521473 5104073 3 18335985379897629952 513202 73 16951396625210762750 5265222 85 18129386072045755598 5385378 56 18129391397473282795 559249 180 18410290306899092523 573450 72 18410571812024788339 59755656 215 18129951066045063134 6328613 192 18337112358326910748 67856867 119 18337107994387047260 7226269 152 17918273129935213865 9965369 4 18409727335475947138 9981440 41 18411426098880924987 > 498.66 14.92 2.36 1.1 6.02 0.28 0.14 -1.72 -3.86 -2.41 0.2 1.16 -0.17 -1.79 > 1086.426 > 270 > 2 5 10 $$$$