68071532 -OEChem-04252402473D 83 87 0 1 0 0 0 0 0999 V2000 3.2431 -4.3043 1.1199 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 -2.5350 -1.9946 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -2.2032 -2.3812 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -1.0745 -3.4800 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1356 1.4380 2.7789 F 0 0 0 0 0 0 0 0 0 0 0 0 -11.0134 -1.1729 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 2.5945 -1.3928 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8984 -0.2280 0.5282 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.0841 0.2464 0.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4987 0.7190 -1.6829 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.8784 0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 1.5429 0.6773 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2685 0.3998 -0.6474 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1550 -0.8919 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 1.1435 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2465 1.3800 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1229 0.1011 -0.5089 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9758 -1.1828 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -0.4893 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4070 -0.6047 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 0.5747 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -0.4722 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.1610 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.1688 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 2.1422 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 2.7318 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -1.2394 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 2.2841 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 1.5498 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 3.4179 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 3.8371 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -1.8309 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 1.1763 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -1.6835 2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 0.5682 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 1.4566 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -2.8663 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -1.3817 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 -0.5066 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 0.3816 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -2.7192 2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 -0.6000 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -3.3106 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 -1.5561 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 0.2818 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 -0.3798 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6201 -1.3011 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9595 -1.7371 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 1.5143 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2241 2.0129 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4567 2.2328 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7898 1.7860 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3843 0.8771 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4481 -1.6409 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7260 -1.9939 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 0.2096 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0154 -1.2520 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1360 1.4004 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2047 -1.4037 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1120 0.1033 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -1.5069 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8276 -1.6148 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 3.1997 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 4.3393 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 3.6929 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 2.7895 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 4.5702 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 3.5319 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 4.3856 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 2.0176 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 0.8636 2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 0.3613 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -1.2485 2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 0.6142 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 2.2053 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -3.3531 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -1.9663 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -0.3349 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -1.5065 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -3.0674 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 -1.4348 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0236 0.0214 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 -0.4933 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 62 1 0 0 0 0 7 28 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 58 1 0 0 0 0 11 21 2 0 0 0 0 11 25 1 0 0 0 0 12 24 1 0 0 0 0 12 28 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 20 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 2 0 0 0 0 27 34 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 41 2 0 0 0 0 34 73 1 0 0 0 0 35 39 1 0 0 0 0 35 74 1 0 0 0 0 36 40 2 0 0 0 0 36 75 1 0 0 0 0 37 43 2 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 42 2 0 0 0 0 39 44 1 0 0 0 0 40 42 1 0 0 0 0 40 45 1 0 0 0 0 41 43 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 M END > 68071532 > 1.2 > 1 24 6 29 18 4 35 17 23 32 27 28 16 8 3 36 13 25 5 26 19 15 12 33 30 34 21 31 2 7 11 22 20 14 9 10 > 51 1 -0.19 10 -0.9 11 -0.62 12 -0.48 13 0.27 14 0.27 15 0.37 16 0.27 17 0.27 18 0.27 19 0.37 2 -0.34 20 0.28 21 0.41 22 -0.15 24 0.12 25 0.16 26 0.2 28 0.57 29 -0.14 3 -0.34 32 -0.14 33 0.3 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.14 39 -0.14 4 -0.34 40 -0.14 41 -0.15 42 -0.15 43 0.19 44 1.16 45 0.48 5 -0.34 58 0.36 6 -0.68 61 0.15 62 0.4 63 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.81 80 0.15 81 0.15 9 -0.84 > 10.6 > 13 1 10 cation 1 10 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 3 26 30 31 hydrophobe 3 9 11 21 cation 6 11 21 22 23 24 25 rings 6 27 32 34 37 41 43 rings 6 29 35 36 39 40 42 rings 6 8 10 13 14 16 17 rings 6 8 9 13 15 18 19 rings > 45 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 040EB06C00000001 > 164.0603 > 65.996 > 11181472 205 13407334250556187789 11204353 107 18335991964626950299 11408170 132 18187923908058308101 11578080 2 17024583391656778270 11719270 70 18334852839997617385 12156800 1 16117884482062303566 12522641 33 18131350856295887556 12838863 1 18338238138433916942 13617811 41 18186520998938636900 13692114 37 18335696199649883227 13811026 1 18411138026031846905 14040221 8 16298664980265781847 14118638 360 18410852132652471697 14725015 67 18333444336150192424 15328829 1 18131908265498650735 15484559 13 18408606929307906650 19315958 150 18269546291422921504 24893992 56 18040715896599441307 504579 68 18343863317246094489 513532 50 18270403781463991530 59755656 215 18261112967563145665 > 853.07 25.66 3.72 2.23 72.99 0.49 -0.78 1.33 -5.67 -6.3 0.05 -4.23 0.77 2.16 > 1843.189 > 469.4 > 2 5 10 $$$$