56621135 -OEChem-04252409563D 51 51 0 0 0 0 0 0 0999 V2000 -8.2920 -1.6174 0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 0.7663 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 -0.0114 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7337 -1.4567 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -0.0632 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 -2.1764 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 -1.3900 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 2.0817 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 1.1194 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 0.6661 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -2.2634 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 0.1611 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.8245 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 2.2175 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 0.1537 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 0.6073 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 -0.1532 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 0.2093 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6732 1.5724 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 -0.6884 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7329 -0.5592 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 0.0008 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6438 0.4806 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7044 -1.9642 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3996 -1.5089 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -2.4250 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -3.1268 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 2.5717 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 1.8952 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 2.8078 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 1.6459 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 1.7746 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 0.2261 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 1.6456 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -3.0082 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.7173 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -2.8072 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 -0.8076 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 2.8925 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 2.6637 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 2.2120 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 -0.8524 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 1.5987 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -1.1464 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 2.3563 -0.2501 H 1 0 0 0 0 0 0 0 0 0 0 0 -5.3205 1.6765 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7443 1.7815 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -1.6463 -0.9873 H 1 0 0 0 0 0 0 0 0 0 0 0 -8.0858 -0.6597 -1.6652 H 1 0 0 0 0 0 0 0 0 0 0 0 -8.1074 0.3834 -0.2337 H 1 0 0 0 0 0 0 0 0 0 0 0 -9.2590 -1.5391 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 3 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 3 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 3 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 3 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M ISO 4 45 2 48 2 49 2 50 2 M END > 56621135 > 0.8 > 1 19 14 22 17 2 18 13 11 20 3 6 21 15 5 7 16 10 8 4 12 9 > 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > 5.8 > 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 0 > 4 > 4 > 1 > 1 > 035FF84F00000001 > 47.1921 > 30.447 > 10299344 5 18413673504857948839 10595046 47 18409168779379830961 10693767 8 18121504558124591774 11524674 6 16200429196325349359 12166972 35 18060137674293050161 12236239 1 18342177739101390153 125118 31 9727642717572113587 12516196 113 18202560683418078081 13073987 5 18342453734264483241 13533116 47 18409731721180829842 13668630 136 18273217465081995079 13685833 64 18202001045258624313 13836976 161 18333455327060907206 14178184 131 17986672787440840383 14251764 18 18273217500322447809 14461889 52 18265046006480979674 14528608 73 18408323272101667888 15183329 4 17894348861248721905 15348495 7 13398333720984724271 15475509 35 14835852725225445284 15716309 27 18131632297091993639 17134984 74 17967248710984550035 17492 89 18053382107005358366 17844677 252 18343868814134963521 20645477 70 18337390440252914790 21150785 3 17167861981045402111 21267235 1 18273498952858977318 21360443 126 17385728044914588091 22956985 138 16842498743170577286 23035841 295 17418093235267289999 23081809 10 18411704262200005545 23522609 53 18128002804571918737 23559900 14 18260831522767341800 2871803 45 18334016056362859424 29717793 49 18272656710305033868 3004659 81 18335137562212430386 335352 9 18260555511880581582 3411729 13 16843864564345690232 34797466 226 17417817287143817044 351380 3 18131627881354007911 4073 2 18188211021493557075 4325135 7 18259702306897651423 465052 167 17917711296810192364 6327066 14 17607541408385506116 8509985 295 7853571305698092878 999808 66 18261402178667734251 > 426.3 20.9 2.14 1 38.08 0.23 -0.23 6.7 -4.55 -1.92 0.5 -0.82 -0.12 -0.89 > 848.523 > 252.6 > 2 5 10 $$$$