69023145 -OEChem-04242407263D 47 48 0 0 0 0 0 0 0999 V2000 -0.6869 -2.9546 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1528 -0.7287 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 3.1470 -0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8406 -0.2138 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -1.2062 -0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 0.6752 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 -1.5851 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 0.2062 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 -2.1042 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9147 0.2667 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -1.7500 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6461 1.4204 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 -0.8178 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -1.1664 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 2.6298 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.3415 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 1.0293 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -0.9324 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9516 -0.1526 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 1.8090 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 1.2181 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -2.1346 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 3.6861 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 0.7180 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9418 1.6973 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 -2.2531 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 -1.6260 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 0.8579 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 0.2991 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -2.1842 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0682 -3.1091 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6661 -0.5236 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5450 0.5049 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1322 1.2547 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 0.0845 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -2.1054 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2917 3.4241 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 2.8483 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 1.4696 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -2.0023 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 1.8260 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 -2.4230 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 -2.6979 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 -2.3908 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 4.7597 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 3.5813 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 3.2665 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 14 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 69023145 > 0.8 > 4 28 37 42 21 63 49 59 32 24 56 36 1 44 15 38 19 50 66 54 39 60 45 46 40 61 30 51 57 69 27 58 17 55 22 70 10 25 67 34 53 2 47 26 62 64 65 23 43 31 48 16 72 18 33 8 12 52 29 20 3 35 68 13 9 71 7 41 14 5 6 11 > 31 1 -0.57 10 0.41 11 0.62 12 -0.29 13 -0.14 14 -0.18 15 -0.3 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 5 -0.66 6 0.27 7 0.27 8 0.3 9 0.3 > 8.2 > 7 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 6 16 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041D35A900000004 > 74.5355 > 35.522 > 10595046 47 18123747814234812998 10906281 52 17898007074564850360 11045977 3 17821730567488063043 11370993 144 18187365479682108146 11405975 8 18264765631359294154 12107183 9 18410852136150912314 12236239 1 18411417327855677010 12403259 118 18341324595582943047 12422481 6 17822013116803054453 12516196 113 11025803097767984327 12616971 3 18411133666671885103 13073987 5 18267582592549085994 13167372 99 18413108351027226633 13668630 136 12685096955816097611 13785724 45 18124035624985182398 14117953 113 18340771421207456301 14341114 176 18187082866776044612 14790565 3 18340210803573666005 14849402 71 18187929560019238348 15196674 1 18338796835371949005 15238133 3 18410018753771277820 15348495 7 18041568034921500403 15419008 145 18263075509693001248 15537594 2 11169917199238096609 1577012 14 18342457070920867372 16087824 20 18337954481017753324 17810953 82 18411425020200366869 17844677 252 18337678636273376923 18335252 114 18337380557343217621 20281389 69 18343301483377554291 20715895 44 18342461396449085913 21033648 29 17774419664909364762 21065198 57 18191302878604079234 21150785 3 10951757582385546891 21196832 93 10303223864667901557 21315763 28 18410011048937656051 21774942 28 16199595654029949041 22122407 14 18410867563953151289 23559900 14 17916884477252168286 2838139 119 17989199340120951345 312425 54 17312824883706130739 350125 39 18409730651428271380 3680242 22 18411144644582166777 4073 2 17968381272596548282 5104073 3 18261386814509140570 54446538 1 18411698824713288931 57724786 102 18188211012945956868 6299153 45 18270121188767019426 > 445.76 17.61 3.43 0.87 10.95 2.22 -0.03 5.05 -6.19 -0.95 0.46 0.2 -0.02 -2.12 > 916.544 > 256.8 > 2 5 10 $$$$