46989022 -OEChem-05122402003D 46 48 0 1 0 0 0 0 0999 V2000 -4.4239 3.5645 -0.6111 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 -2.1314 1.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -0.7912 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -1.0088 -0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -1.4768 -1.4296 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -0.8710 -1.7615 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -1.1362 0.5212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9231 -2.6386 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 0.1550 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 -1.3298 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -0.8716 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -0.6939 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 -1.5103 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 1.4820 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 -3.1271 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -0.0866 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 2.3026 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 2.0489 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -0.0137 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 0.6644 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 3.4655 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 0.8550 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 1.5271 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 1.6221 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -0.6076 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 -3.2381 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 -2.8424 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 -0.2968 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 0.3328 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -1.1425 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 0.2177 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -1.2582 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 0.3664 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 -0.8419 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -1.2904 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.5982 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -2.5530 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 -4.1792 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -3.0504 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 2.0592 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 1.6498 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 0.5937 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 4.2615 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3532 0.9355 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 2.1359 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 2.3024 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 46989022 > 1.4 > 1 27 57 6 40 53 68 75 65 29 46 36 7 90 32 73 47 34 44 55 63 78 67 10 25 95 19 38 79 98 33 26 13 9 76 21 24 82 20 15 52 60 37 94 85 69 11 97 96 4 49 66 88 30 45 28 87 22 84 41 12 70 17 50 81 16 91 42 61 23 58 39 80 72 99 64 86 5 89 74 35 48 83 18 43 31 51 8 93 56 14 77 3 59 71 54 92 2 62 > 28 1 -0.08 10 0.57 11 0.06 13 0.26 14 -0.18 16 -0.15 17 -0.15 18 -0.11 19 0.23 2 -0.57 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 3 -0.66 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.42 6 -0.23 7 0.3 9 0.48 > 8 > 5 1 15 hydrophobe 1 2 acceptor 5 1 14 17 18 21 rings 5 4 5 6 16 19 rings 6 16 19 20 22 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02CCFEDE00000001 > 42.3471 > 25.476 > 10498660 4 18410573946866439496 10670039 82 18187654617761255100 10937287 8 18048591522132173325 11405975 8 18262797337809703106 11595378 159 17894629253524422136 11796584 16 9511198351917551652 12107183 9 17899680277284086898 12390115 104 18261968344469828885 12403259 415 18412551998502294022 12596602 18 16661208186559461056 12788726 201 18115594905539578035 14142880 1 17894909599494381239 14251757 17 18272933795524773832 14251764 38 18408885174384483548 14468879 13 18201996586655433551 14790565 3 17836646323704890633 14848178 96 18265892463010263300 15961568 22 18049721012537009132 17844677 252 18409736162124220918 21033648 144 17702375355373788952 21033648 29 18272081721637559152 21033650 10 18261410948426235302 22393880 68 18341616984446281406 235170 7 17917711326949173806 23557571 272 18410858797370771382 23559900 14 18197210339863507434 283562 15 18260264179379206107 3268164 11 18335135427445178271 341906 21 18259980479397932496 46194498 28 17988088927892688436 469060 322 17822872943253476329 497634 4 17417821685654350587 508706 21 18409726287525142905 5104073 3 17967811601008382578 5281201 14 18131361804040716886 574716 61 14404898154570312624 5895379 119 18260844704338523708 7399639 24 18200874083962713902 7808743 9 18334853874942817160 > 471.96 13.27 3.86 1.53 14.67 1.64 0.17 5.41 -0.67 -7.27 -0.19 0.26 -0.2 1.89 > 981.759 > 271.2 > 2 5 10 $$$$