62921155 -OEChem-04262404083D 40 41 0 0 0 0 0 0 0999 V2000 -4.2605 -0.9561 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 2.4967 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 0.1780 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -1.3688 -0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8389 -0.4918 -1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -2.1245 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 0.1807 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 1.3771 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1865 0.2115 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 -3.1998 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -2.5857 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 1.3158 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 2.5121 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 1.4092 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6908 -0.5783 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -0.0930 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5633 2.4813 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 0.7213 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 0.9769 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1456 -0.8839 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 -1.5788 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -1.9146 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 -0.6703 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -2.8556 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 -4.1153 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1586 -3.4425 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -1.7967 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9804 -3.4830 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0037 -2.8010 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 1.2976 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 3.4292 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 3.3645 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -0.6520 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 1.5405 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 2.0067 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -0.3753 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3046 -1.9563 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -2.6129 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 -0.7320 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8054 0.5221 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 16 2 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 62921155 > 0.8 > 1 10 7 16 6 9 11 14 8 2 17 3 18 4 13 19 15 12 5 > 29 1 -0.36 12 -0.15 13 -0.15 14 0.54 15 -0.14 16 0.43 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.41 21 0.16 23 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 38 0.15 39 0.36 4 -0.62 40 0.36 5 -0.99 6 0.28 7 0.08 8 0.09 9 -0.15 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 cation 1 5 donor 3 6 10 11 hydrophobe 6 4 15 16 18 19 21 rings 6 7 8 9 12 13 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03C019C300000001 > 68.0547 > 40.595 > 10616163 171 18410855443212530427 11014199 57 17766269156384281070 11056379 131 18338522936723167588 11524674 6 17275101717683417503 11552529 35 17917708032972975627 11809386 21 18186793673901677371 12757275 245 18408603652230957209 12760667 363 18341049713992961423 12821665 9 18115882952359577524 13167823 11 18187363186459358882 13631057 29 18412261744169455162 13740256 8 18413108376923669848 13911882 115 17846506898516725726 14429380 30 18266176330252557567 14461889 52 18342165705710738418 14508225 48 18262788679672547461 14931854 50 18187070772449696511 15196674 1 18411417332372086384 15250474 111 18187352200002315370 15352361 1 18338796835799626051 15880784 105 18059859510028788114 17780758 139 17918281943666774843 18681886 176 18410011049159293064 18927931 339 18409454691300293127 19141452 34 18411985737387771257 200 152 17987791904749478224 20261772 1 17846213418578849934 20281475 54 18411422847194756785 20403669 9 18341617061708180935 21054139 6 18187364329438007378 21065198 57 18338514127866692568 21236236 1 18411699893917565563 21267235 1 18410581690349167019 21709351 56 18113336401598422876 220451 1 18261398785062847184 221490 88 18338799017342260792 2303208 19 17775291547744585942 23402539 116 17894912897712895896 23557571 272 18343025458456041564 23559900 14 18411692175835318424 23622692 118 18340763849311377981 26918003 58 18272366426060599536 3004659 81 18041834125299034463 329604 57 18335142054532041662 335352 9 18410008828692849829 3545911 37 18338516331153292808 4073 2 18408042901380036490 4214541 1 18410011000907233593 5104073 3 18343577439342551584 5486654 36 18338810000090302993 5924683 9 18341890810143818099 67856867 119 18187653530939798468 7062679 117 18408605855280317126 7495541 125 18131067156457533240 7970288 3 18122340448569552131 9709674 26 18408326596332664515 > 405.49 14.13 3.21 0.77 15.82 0.79 0.06 7.55 2.18 -5.36 0.13 -0.12 0.18 0.32 > 854.119 > 227.3 > 2 5 10 $$$$