23724711 -OEChem-04252411223D 49 49 0 1 0 0 0 0 0999 V2000 -4.1492 -2.3995 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 0.8943 0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 0.5409 -1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -2.6417 0.7912 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0006 -3.6380 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -3.0874 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 -2.4860 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 -1.4454 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 -1.9382 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -1.2745 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.6930 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 -0.1881 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 -0.1175 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3345 0.5929 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 0.4675 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 1.8745 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 2.6618 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 3.4395 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 3.8047 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 3.4816 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 2.1513 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 -2.6860 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -4.0500 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -4.4850 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -2.3236 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -3.8980 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -3.2488 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 -1.6690 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -1.2057 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -2.7559 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 -2.0158 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -0.4761 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 -1.4746 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.0891 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 0.2745 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 0.6769 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 -0.9096 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3031 0.0997 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 2.3844 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 2.0369 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 3.3831 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 3.7564 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 1.2657 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 4.3687 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 4.2800 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 3.4799 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 1.9873 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 2.1331 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 1.3104 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 23724711 > 1.4 > 1 12 186 386 50 86 461 11 187 73 29 45 258 7 214 390 94 6 239 38 147 230 108 243 369 167 19 494 384 42 112 346 146 130 97 8 14 111 47 152 464 173 341 23 58 49 198 93 101 13 400 17 25 489 234 24 372 4 476 5 377 118 71 229 305 343 224 303 22 361 289 149 182 201 27 274 55 200 404 176 91 444 265 307 99 117 121 139 440 2 353 501 287 409 330 413 98 202 337 262 61 60 451 193 470 144 115 82 54 20 308 238 318 339 336 381 21 391 46 36 399 44 379 405 314 207 450 103 236 116 106 > 22 1 -0.22 12 -0.15 13 0.06 14 -0.15 15 0.66 16 -0.29 17 0.28 18 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.1 3 -0.57 35 0.15 38 0.15 39 0.15 4 -0.01 42 0.15 43 0.5 44 0.15 5 0.09 8 0.04 > 12.4 > 5 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 15 anion > 21 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 016A02A700000001 > 31.048 > 25.431 > 100830 39 18411135832295316088 10429389 16 17843142320100323766 11135609 187 18192984916936765029 12107183 9 17972303033231663858 12712778 12 18408885174315489724 13402501 40 18341609321949837801 13561361 72 18267570472774142296 13947920 24 18343299254120852976 14251757 5 18409446998644470968 14251764 38 18124311597617617778 14251764 75 17838624349117475585 14363568 33 17760382375644941129 14508225 48 17981874556829484087 14647877 51 18125718130941087840 14765038 42 18057901155751432009 14931854 50 18338786807151145973 15326923 133 17914333739420554888 155225 5 18339360769374826960 18336668 15 18114743866533611220 20765182 40 18410845556524421240 20765182 5 18409730651185619868 22956985 138 16744541465741341963 5047190 92 18052823546762059161 > 414.56 12.72 5.71 0.95 26.19 1.01 -0.1 4.31 -1.21 -6.69 0.63 0.13 0.17 0.76 > 796.774 > 251.8 > 2 5 10 $$$$