57294357 -OEChem-05042417043D 51 52 0 0 0 0 0 0 0999 V2000 -8.1979 1.6624 0.2756 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6228 2.9633 1.0204 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 1.3715 2.2751 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 -3.6493 -0.7721 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 -3.5382 0.9440 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6327 -3.2469 -1.0556 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 1.8487 -0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2817 -0.7506 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7296 -0.3707 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 0.3843 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9972 0.7413 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 -1.4873 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 -0.9826 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 1.2462 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 0.9180 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 -0.6253 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0364 1.6629 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5663 -2.9488 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 1.9280 -2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 0.5363 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 1.0077 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 0.5659 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 0.9855 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -0.4675 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 0.4256 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 1.9919 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 0.7360 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7682 -1.6651 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9070 0.6350 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1594 -1.7603 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2981 0.5398 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9243 -0.6578 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -1.6526 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 2.3109 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2200 -1.0190 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 1.8130 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 1.8192 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 2.9457 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -0.2002 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.7636 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 -0.1834 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 -0.3196 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 2.9811 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 1.6976 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 2.0887 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -1.2245 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1839 -2.5317 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4953 1.5939 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6351 -2.6989 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8898 1.4014 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5431 -1.6482 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 27 2 0 0 0 0 8 32 1 0 0 0 0 8 51 1 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 46 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 3 0 0 0 16 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 3 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 3 0 0 0 23 26 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 M END > 57294357 > 1 > 1 3 4 10 5 9 6 11 2 7 8 > 45 1 -0.34 10 0.03 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.17 16 -0.15 17 1.16 18 1.16 19 0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.12 25 -0.14 26 0.14 27 0.62 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.08 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.45 6 -0.34 7 -0.57 8 -0.53 9 -0.55 > 8 > 7 1 19 hydrophobe 1 26 hydrophobe 1 7 acceptor 1 8 donor 1 9 donor 6 10 11 12 13 14 16 rings 6 24 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 3 > 0 > 1 > 4 > 036A3E1500000001 > 80.0044 > 35.521 > 10076449 9 13479138986093058565 10299344 5 18334575742194000004 10533779 1 17272584820369239489 10677351 14 18114176467189516660 11135926 11 18333724693876152463 11607047 191 18198914618063716625 12089408 11 18409729582761948116 12498461 61 18342737443114888855 125118 31 11023821808881666882 12539745 222 18130790101266063667 12643181 29 18413387636082189213 13553643 46 13830127292206188450 13627175 4 17312813884083882754 14118638 360 15647323101461165928 14178184 131 18199743812159524734 14344974 204 18198904897271663014 15510794 2 17775569728201747518 1577012 14 18261681470783018476 1754908 1 18272644671923114834 1818759 1 17603590703875715160 20105231 36 16732990812069078696 21130935 74 18338234980994040224 21150785 3 11314313840932000680 21267235 1 17530966865470993820 21362267 20 18408880746859400738 21585481 151 18411136944417889882 21647283 7 17632573894376260480 23522609 53 18043559237595378205 246663 6 16877948213652295840 249057 3 14490482989231795728 335507 130 17458348516186281660 3504750 166 18335979840002027109 4339292 15 17274812619683159983 437795 83 9223236243290951387 44389302 135 18338790119426142482 54039377 194 17167588184932380365 58260988 114 17169002239508223987 6009941 240 17989209235583209353 636775 8 14346089615634172313 6691757 9 14764342764828930413 68570916 9 18337675342323683100 99344 41 18413108351217669822 9953998 17 18412825781113410773 9962374 69 18040713697924358124 > 598.18 36.75 3.05 1.18 67.32 2.83 -0.02 11.07 -10.99 -7.4 0.41 -2.06 -0.46 -3.09 > 1273.379 > 335.3 > 2 5 10 $$$$