59444399 -OEChem-12282220073D 40 42 0 0 0 0 0 0 0999 V2000 0.4529 -1.9863 -0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 2.7964 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -2.1366 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -0.8773 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 0.3785 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 0.4103 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 -0.7848 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -3.3066 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -2.5696 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -0.9394 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 1.5349 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.5805 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -0.8104 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.3621 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 1.4557 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 0.2193 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 1.5567 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 0.3366 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 2.6982 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 0.0820 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -3.6658 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -3.0164 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -4.1568 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -1.7825 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -2.8085 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -3.4495 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -1.8911 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.5255 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 -1.7524 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 0.1396 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 2.4689 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0075 -0.4359 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 1.2855 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 3.5013 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 3.0288 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 2.5381 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 0.8627 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 0.0705 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0724 -0.8815 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 3.4639 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 28 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 59444399 > 0.6 > 1 2 > 21 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.53 27 0.15 28 0.15 29 0.15 3 0.42 30 0.15 31 0.15 4 -0.14 40 0.45 7 0.08 > 1.4 > 7 1 1 acceptor 1 2 donor 1 20 hydrophobe 3 3 8 9 hydrophobe 6 1 3 4 5 6 7 rings 6 4 5 10 11 15 16 rings 6 6 7 12 13 14 17 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 038B0CAF00000001 > 70.9205 > 35.57 > 10062212 137 18334569183547038418 10319926 262 18198883956075438952 10382601 240 17899989226871079953 10411042 1 17834958950574852799 10493431 412 18341338786408142297 10608611 8 18268994348251775840 10906281 52 18199767906946594980 10948715 1 18336267859954689979 10967382 1 18411704248924427679 11132069 177 18412827971414843428 11578080 2 13396981244109664648 12236239 1 17894914032143431332 12403259 226 18126282184605424393 12403260 363 18338792424656937293 12403814 3 17530962484118672036 12500047 106 18412542115471341972 12592029 89 18261117322628199411 13004483 165 17624967627201213919 13140716 1 18050293857799272395 13380535 76 18411703183603960630 13583140 156 17095518504903830937 138480 1 17402333668380911535 14466204 15 18337947879394433376 14790565 3 18267595614916931248 15042514 8 18193280908670476691 15196674 1 18339364063060036564 15375358 24 18202003226991299524 15442244 35 18265613359008123580 16945 1 18340764952754248831 17804303 29 18339084903329369164 18186145 218 18129114350227565317 19591789 44 18410578353349806879 20510252 161 18272093772841122521 21267235 1 18410866481035459374 21279426 13 18196378022440278414 212916 134 18270100349870198032 21421861 104 17539413128573743009 21478907 32 17979632665204416591 21501502 16 18122065570287068052 21524375 3 18335140877932457591 22182313 1 18198084537063654943 2334 1 18338803320925579167 23402539 116 18343012285749179412 23558518 356 18118682359870460536 23559900 14 18271813389708907374 238 59 17467032317299423733 25 1 18338517426485634293 2748010 2 18267883695631717623 298252 57 18410293584164764051 3084891 72 18341331080941342528 335352 9 18411420630579740596 34934 24 18198336265429026789 350125 39 18410581720999890217 394222 165 18044095644401892411 5104073 3 18338239254059076634 54173680 148 18193560205549836631 559249 180 18334853884318475490 58807428 26 18262238802781566211 6138700 20 18193842527183977790 69090 78 18342176700004193215 7226269 152 18272084968633140464 7364860 26 17979074882164652431 81228 2 17902504123612285209 8809292 202 18263929997841653442 9709674 26 18342464784967279654 9862522 239 18115570553069832741 > 399.85 7.83 3.22 0.85 6.34 1.03 -0.18 -3.65 -0.55 -2.66 -0.11 0.21 0.41 0.08 > 874.45 > 219.1 > 2 5 10 $$$$