41069062 -OEChem-04262401303D 54 56 0 0 0 0 0 0 0999 V2000 2.6282 -1.5019 1.1096 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -0.0001 1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5577 1.1719 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 -3.2839 -1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -2.8427 1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 0.6763 -2.5689 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0680 1.7207 -2.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 2.2197 1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -1.6029 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 0.5819 0.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.2468 -0.5284 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 1.2927 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 1.1465 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 0.2613 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -0.5740 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 -0.6420 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 2.3089 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4157 1.7660 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 0.1262 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 -1.7534 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -0.6180 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -0.4042 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 0.7321 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -0.8010 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 -2.4085 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 -2.1870 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.9107 -2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3730 1.3931 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6703 1.9661 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8866 1.5924 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5289 0.6852 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 2.1460 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -0.1575 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 -1.6796 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 3.3192 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 2.3254 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 2.0637 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8104 1.0386 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 1.8568 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3206 2.7342 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5177 -2.1876 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9388 -2.4517 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 -0.4965 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 -1.0108 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 -0.0123 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 -0.5226 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9559 1.4289 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 1.1670 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -0.8094 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8675 1.7771 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4382 3.0270 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6981 1.7582 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1201 0.5293 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7574 2.1815 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 25 2 0 0 0 0 5 26 2 0 0 0 0 6 27 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 28 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 1 6 -1 M END > 41069062 > 1 > 1 43 24 48 65 3 41 25 60 50 15 28 59 52 72 40 17 46 11 7 75 61 64 74 26 51 37 33 19 53 22 58 23 76 6 29 56 47 13 73 35 36 20 69 63 55 62 34 27 68 66 12 21 10 44 16 67 18 70 57 54 30 39 32 4 42 45 71 9 49 31 14 8 38 2 5 > 28 1 -0.08 10 -0.66 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.46 19 -0.23 2 -0.56 20 0.3 21 0.3 22 0.3 23 0.3 24 0.1 25 0.63 26 0.63 27 1.03 28 0.78 29 0.28 3 -0.43 4 -0.57 49 0.37 5 -0.57 6 -0.9 7 -0.9 8 -0.57 9 -0.66 > 10 > 12 1 11 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 17 18 hydrophobe 3 6 7 27 anion 5 1 14 15 19 24 rings 6 2 12 13 14 15 16 rings 6 9 10 20 21 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0272AA0600000001 > 62.6997 > 61.022 > 10 15 18186804669291962729 10162869 55 17894347805246040359 10693767 8 11671524270071416076 10939801 23 18040722484731679124 11991303 11 15912481467349470004 12107183 9 18267295444543492362 12236239 1 18262231222792438722 12422481 6 17749098977083252886 12633257 1 16371014030594674562 12838862 33 18338503184764951349 13782708 43 13912323507715062753 14216079 64 10881404223287126649 14251764 30 11891333157684000661 14294032 229 18130790118282993599 14394314 77 18261392281929252565 14950920 106 15864362384320406953 15238133 3 18335146440126115812 15475509 8 18115040632375020406 1577012 14 18409162220859203482 15840311 113 18336544923894564202 17134984 74 13470678235664460077 17980427 23 18409444829844060702 20511986 3 18335406985152030467 20554085 129 18059568066775861531 20642791 268 18115864282453136052 20721686 146 18343022242322616036 21033648 29 18337379548210324808 21298829 104 18409448068645520909 21521239 73 11743843577793228164 21774942 28 17560806468165287488 249057 25 17895758533950783295 25269216 80 16987981896301004957 2748736 6 18342173328608067753 2838139 119 17989201586035328520 3472631 163 18131069341925817729 4098825 35 14189303608678558723 4112364 45 17968385627619663197 44880168 125 12035730946445858665 5028188 123 18264777731146668252 5104073 3 17096653299708919248 5385378 56 18260546675888168202 54039377 194 9151178666643928648 5470011 282 12463277133558658777 59682541 52 16630251316499542918 6327066 14 18343019991168317623 6328613 192 18189899889303920628 7970288 3 8142080953318765417 9981440 41 18410580612708989451 > 565.21 20.91 2.89 1.76 21.19 1.21 -0.8 -19.56 4.93 1.75 0.18 -1.72 -0.54 -1.64 > 1175.92 > 322.5 > 2 5 10 $$$$