70570144 -OEChem-04252405163D 55 55 0 1 0 0 0 0 0999 V2000 0.9795 1.6924 0.8172 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 -0.1981 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 1.8495 -1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -0.2948 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5900 0.1365 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5732 -1.0290 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 0.8784 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9094 -0.5545 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -0.9180 1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 0.5143 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8809 -1.7203 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2211 -1.2489 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 1.5264 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 2.5332 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 0.3507 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5993 -1.8701 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 1.1887 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 2.3644 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 0.1820 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0439 -2.2545 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2572 -0.4903 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 1.0123 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3687 -3.6504 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 -1.0680 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 0.8991 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4481 0.6090 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -1.4985 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -1.7936 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 1.6610 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.3507 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7406 -0.0639 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3522 0.1933 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7455 -0.2050 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -1.2409 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -1.8107 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -0.2485 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 0.1191 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4524 -2.4573 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0403 -2.2270 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1019 -0.7639 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6916 -0.5355 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8998 -2.0985 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 3.4509 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.4453 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 -1.8893 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9103 -2.6083 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 3.1612 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 -0.7468 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2179 -2.2175 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7274 -1.5336 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 0.2683 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3938 -0.4674 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2341 -3.7148 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4083 -3.9045 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7242 -4.3992 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 70570144 > 1.2 > 1 71 49 60 34 11 22 18 45 15 63 48 43 41 25 51 58 75 4 76 36 42 27 32 7 16 55 24 67 57 74 69 59 26 28 50 66 68 47 2 8 39 56 13 23 33 30 6 70 5 62 19 38 52 14 17 9 3 37 29 21 31 61 10 40 35 44 73 12 72 53 64 20 46 54 65 > 16 1 -0.36 10 0.28 13 0.08 14 -0.15 15 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.43 21 0.28 22 0.63 3 -0.57 43 0.15 44 0.15 47 0.15 48 0.15 > 13 > 8 1 1 acceptor 1 12 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 9 hydrophobe 3 4 5 7 hydrophobe 3 6 8 11 hydrophobe 6 13 14 15 17 18 19 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0434D0A000000001 > 42.8363 > 40.826 > 10280341 67 10159436301419925451 10429389 143 12179842809784159343 10740516 88 18272100399839250911 11963148 33 18337096926314965083 12539745 222 17632302259654759433 13668630 136 18271805701348331404 13673619 4 18130784572725489809 14123256 34 18272085006691402441 14178184 131 17845929744785164783 14429380 56 16153433866078060990 14729087 3 10953742196720860644 15350500 55 10737282450651781314 15461852 350 18261115154007298830 1818759 1 17418099802446469606 18335252 98 18339919441224018320 18643901 69 18411421713112075871 195137 95 9223236234400440314 21026386 10 18340497776094302511 21130971 5 18271536371917525423 21130990 3 18339928225012763787 21150785 3 17167580488086904056 21267235 1 18342175578732768945 21585481 151 18272373109684177563 21781055 127 12319462138866031432 21792965 96 18040711456484096045 22288116 15 17167587098083913931 23424782 7 18412821413501215400 23559900 14 18334850641360295552 246663 6 17275385379325683548 3004659 81 18261106362199083944 306946 40 12468637257572277510 393628 179 8070036553768880855 465052 167 18272930561351076461 5283384 27 12468356856025614922 54039377 194 18411984684672319591 54076057 127 17917704764998950704 54728670 133 15841002053424782009 58260988 521 17775007894496783119 5937810 71 13118263856201000231 636775 72 8718834189069895623 636775 8 18411704287648056078 9995097 26 18343585149230619374 999808 66 17917709101992259399 > 455.72 30.65 2.93 1.17 32.83 1.09 -0.21 34.01 11.81 -7.12 0.34 1.7 0.1 2.08 > 893.445 > 275.1 > 2 5 10 $$$$