208905 -OEChem-04242404183D 68 70 0 1 0 0 0 0 0999 V2000 -1.4290 -3.0887 0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 -5.7068 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 3.1059 1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 2.8354 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -2.2318 2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1540 1.1301 -1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -2.4208 -1.5238 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 1.5735 0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -2.1697 3.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -4.5179 -1.2538 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1207 -3.6764 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -1.6152 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -0.2920 -1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -3.7954 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 0.5424 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -1.9380 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -0.8849 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 1.4508 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 0.4065 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 0.3922 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 0.2802 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 -1.8262 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4668 2.2231 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 1.1789 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 -0.6611 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 2.0871 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -0.9817 1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1449 3.2413 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 1.8511 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4030 3.6257 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 -0.0806 2.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9048 5.0184 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 -0.8751 3.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 3.1838 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0266 2.6357 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -4.8429 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 -3.4986 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -4.2688 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -1.4078 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -2.1687 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.2770 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 -0.4777 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 -2.6084 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -3.1109 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -4.5152 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.5103 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -0.2994 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -5.4421 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 1.1067 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 -2.6320 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 1.0197 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 -0.6528 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 2.2913 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 3.9658 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3519 3.2771 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1970 2.8962 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2010 3.5809 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 0.9883 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 5.7757 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8051 5.2554 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1525 5.0850 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -0.5695 3.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 3.9384 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6623 2.2402 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 3.5286 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 1.6170 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9757 2.9128 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7489 3.3108 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 48 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 26 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 29 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 8 53 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 208905 > 1.2 > 1 64 67 2 14 46 77 72 48 53 7 96 73 40 82 8 59 21 89 6 70 45 23 4 80 62 18 56 12 25 3 90 42 38 58 97 36 95 66 50 5 20 13 52 34 49 84 47 22 86 92 55 85 28 33 43 100 37 17 15 76 87 10 31 99 41 26 24 54 51 19 74 35 60 69 83 68 81 94 30 57 16 91 9 29 44 63 39 71 61 78 101 32 79 11 98 27 75 93 102 65 88 > 44 1 -0.36 10 0.28 11 0.27 12 0.27 13 0.14 14 0.28 15 -0.14 16 0.08 17 0.05 18 -0.15 19 -0.15 2 -0.68 20 0.12 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.09 28 0.06 29 0.57 3 -0.36 31 -0.15 33 0.14 34 0.28 35 0.28 4 -0.36 43 0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.02 50 0.15 51 0.15 52 0.15 53 0.37 58 0.15 6 -0.57 62 0.15 7 -0.9 8 -0.55 9 -0.41 > 15 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 5 9 27 31 33 rings 6 15 18 19 23 24 26 rings 6 16 17 20 21 22 25 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0003300900000001 > 97.4225 > 71.054 > 10673678 19 18268434538684339271 10675989 125 18124323709388378273 10816530 90 18121775033499782969 11135609 127 18267018350422198477 11621639 179 17971196932906914238 11954058 11 10159398921854278379 12104220 4 17676215683841249492 12422481 6 14056987334955688990 12633257 1 16226887925402964222 12741549 16 17401755329607518291 14223995 32 18341611542780681244 14904525 67 17756146688401274973 15082195 135 17981881940136351649 15439362 3 18338238167839129742 17899979 129 18268433443008957037 19315092 285 11239998975455446850 19438510 23 18187086143931082489 22899556 56 17677348241010074451 23569914 2 16953631894387151205 4112364 45 17895187732754446233 42767 28 18060426789309600813 469060 322 17402923483508510290 508706 21 17984422107863454230 58260988 114 10987845160754023073 > 670.12 17.74 6.76 2.36 7.34 3.32 2.06 -35.83 -8.83 4.89 -1.74 -1.48 1.02 1.88 > 1403.527 > 379.9 > 2 5 10 $$$$