157009910 -OEChem-03252319203D 47 51 0 1 0 0 0 0 0999 V2000 -1.9621 -1.0762 1.1322 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7008 -1.7361 -0.9336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 0.0483 0.8996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4796 1.0177 -0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3002 -1.3688 -0.6834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3356 -0.6239 0.6697 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4285 0.3539 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 -0.4775 -1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -2.5770 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 1.4938 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -2.1603 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 0.0195 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 2.2875 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 -0.5904 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 0.3511 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.7153 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 3.2411 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 1.0371 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 -0.4508 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 1.3330 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 0.5933 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 0.6183 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -1.3517 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5568 1.0538 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -0.3020 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -1.1047 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 0.2224 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -3.2725 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 -3.1404 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 2.0365 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 2.1809 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 -1.9382 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 -3.0502 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 2.7900 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 2.0503 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -2.1585 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 -0.0622 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -1.4321 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 0.7684 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -0.2031 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 3.5626 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9065 2.8973 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 4.1626 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 1.5803 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 -1.0254 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 2.1311 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 0.8321 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 157009910 > 0.6 > 2 1 10 3 9 5 11 4 8 6 7 > 18 1 -0.81 11 0.27 12 -0.14 14 0.27 16 0.1 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 3 0.27 36 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 0.37 6 0.14 > 2.6 > 9 1 1 cation 1 17 hydrophobe 1 2 cation 1 2 donor 5 2 5 6 12 16 rings 6 1 3 4 10 14 15 rings 6 1 3 5 6 9 11 rings 6 12 16 18 19 20 21 rings 6 3 4 5 6 7 8 rings > 21 > 0 > 4 > 0 > 0 > 0 > 1 > -1 > 095BC7F600000002 > 92.2364 > 47.717 > 10863032 1 16415195702275876903 10906281 52 18261407602821201013 10948715 1 17988645164374174643 11132069 177 18411136973780742297 11315181 36 12974145399675539144 12011746 2 18411138034975280957 12077114 3 18264193752089288392 12173636 292 18411132520005157948 12236239 1 15936699215356111923 12382932 28 18410294747942424649 12403259 226 18195816167165843230 12403814 3 18411133675530728056 12491281 212 16487259876156294443 12592029 89 14620533219468281695 12633257 1 18201449016748128603 12808571 1 16487258742189891751 12824470 246 15503233347764691915 12969540 114 18262779810332524389 13083527 12 17760375787460800259 13214271 11 18339921618624269856 13294875 104 16528616601406832989 133893 2 13252032604681339863 13464514 151 17402893319688504340 13581323 91 17822014198459143794 13583140 156 17604967330803806704 13764800 53 18261104154158255484 14142880 1 17771322447474109832 14181834 199 17538283230389788695 14614273 12 18057583534181640810 14787075 74 17315088889379137600 14943859 89 14908186351852030050 15219456 202 18342462516950071706 15295992 7 18270954636076948360 15309172 13 17704356562930008222 15324884 4 18338532871277850707 15375462 189 14490481914530019067 15375462 478 17748832933470478986 15375462 6 18336832974461047098 15881359 60 18270942622773956825 16945 1 17313103029882797639 17357779 13 17983834946979055575 17844478 74 18410860962287288200 18175812 5 18343309179542314603 18186145 218 17561367283804402466 18219364 16 18130784551529799256 18981168 100 18264189366859016430 19010151 120 15936423237953370719 19049666 15 18049163272051305118 19868273 325 18263359346927441772 20510252 161 18262522468402892881 21033648 29 18272652359519072537 21249577 43 18413392029322140688 21296965 12 18339069402618142708 21330990 113 18409738352093441527 21486144 27 17703501190502831032 21524375 3 17757250609814582197 22182313 1 18337967696805598707 23175994 123 17626961780917316022 23227448 37 18269272537778932652 23388829 49 17476918425248908639 23402539 116 18410006642074460943 23419403 2 17341564880252180061 23559900 14 18115877299892569222 23590187 152 18409446985975645411 238 59 17839434731772276981 25 1 17988642948097216450 2748010 2 18338249184461502415 350125 39 17974010539706316883 3524813 1 18343018878576856296 430814 3 15769504140105023791 4340502 62 17846229864572998835 45790113 53 18268996375777175814 5845 1 18115581689867049983 598444 67 18340773632730017286 6287921 2 17837773687994848376 6333449 129 18411416224006714939 6442390 28 17829901936464724537 70251023 43 17696736776099462239 77492 1 15410613627629760795 81228 2 17981022421915525358 8272917 22 16772410434597612283 84936 182 16675267263470849333 90316 7 18188482579237696240 9925002 15 17121977392947964918 > 422.21 6.02 2.58 1.48 3.71 0.76 -0.22 1.07 1.91 -1.12 -0.8 -0.25 0.15 1.08 > 935.7 > 221.3 > 2 5 10 $$$$