59215857 -OEChem-05102421033D 81 85 0 1 0 0 0 0 0999 V2000 -2.4675 -4.3487 0.0660 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0794 0.6538 -3.1041 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0375 -1.4271 -2.4752 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5719 -0.0975 -1.7126 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 -0.4621 3.5737 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8227 -0.9269 3.2462 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2886 -2.2555 2.4814 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -2.5635 -2.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 2.9724 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 -0.4074 0.3391 N 0 0 1 0 0 0 0 0 0 0 0 0 4.7934 0.3346 -0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.8961 -0.5685 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 1.4734 -0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 0.6365 1.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8479 -0.8469 -0.8582 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9687 1.6188 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9374 0.0486 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 1.3312 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2628 0.8666 1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -0.9610 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 -2.1981 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 0.6219 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 -0.4314 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 -0.1594 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 1.1392 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 2.1221 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 -1.2453 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 2.8421 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 2.4353 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 -1.5668 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 0.8345 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 1.6534 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -1.9723 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 3.8160 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 3.6704 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 -2.6154 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 0.9252 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 1.3011 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -0.8103 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -3.0211 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -3.3427 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 -0.1555 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 0.2206 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3909 -0.5078 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 -0.1565 -2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5992 -0.9349 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4741 0.1424 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 -0.1121 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 2.5297 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8628 1.9109 2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9896 0.6868 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6366 -0.7842 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 2.0008 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0975 1.9471 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1115 1.5394 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4890 0.2118 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 -1.3015 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -1.7059 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 -2.9785 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4460 -2.1429 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.4423 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 -3.4238 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 3.1544 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 1.5552 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 0.3517 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 0.0929 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 -1.7499 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 4.7498 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 4.0828 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 3.4071 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 4.4160 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 3.1348 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 4.2267 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 1.1811 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 1.8545 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -2.8808 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -1.2026 3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 0.2435 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -0.8881 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -3.5894 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -1.3506 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 46 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 39 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 40 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 41 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 81 1 0 0 0 0 M END > 59215857 > 1.2 > 1 18 29 6 31 36 24 15 8 35 34 39 3 4 26 11 33 17 13 16 32 12 27 22 28 5 14 37 38 25 7 2 30 9 23 21 10 20 19 > 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.27 17 0.27 18 0.37 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 > 10.4 > 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 19 rings 6 10 11 14 15 18 20 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings > 46 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 03878FF100000001 > 166.736 > 55.913 > 10462385 53 18060698386510247830 11007060 377 18343300349305909630 11135926 11 17968095288125410713 11136131 41 17970337136258077506 11146851 88 18187359948191563853 11578080 2 17559104604764924952 12082328 90 15267346215033463252 12106331 60 18334297539502587665 12156800 1 17546123818254222587 12539745 222 16370727071551538059 13383668 90 15357693102688682043 13782708 43 18130232537037711572 13811026 1 18261110798287903089 14340393 34 17704073962683066382 15328829 1 17603298255167847066 15361156 5 18263375840530546406 19301679 30 18193844966931266466 19958102 18 18342182141859905686 23569943 247 17771912623848408390 3383291 50 18335424577776392842 3504750 166 18197216056423124542 4403749 210 18335415738644234316 57527452 28 18131345341895425415 6009941 240 16950277416641434443 6376802 137 17561083626657849617 6691757 9 18130789001253444530 > 864.08 22.3 3.84 2.5 43.77 0.31 -0.97 0.38 0.44 -2.75 0.32 -4.31 0.93 3.15 > 1879.663 > 474.8 > 2 5 10 $$$$