25200718 -OEChem-03232317573D 77 80 0 1 0 0 0 0 0999 V2000 6.2807 2.3187 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 -1.7986 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 -0.3009 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 -1.2597 -0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5405 -1.6224 0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9172 -1.5988 0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 0.5557 -0.8217 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8329 -1.0105 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 -0.0186 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 0.2310 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -0.3670 -0.2109 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1705 -1.2065 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 -1.1040 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 0.5839 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -1.6209 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -0.8206 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 -1.0355 -0.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5641 1.9665 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -2.1332 -1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 0.3024 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7422 0.6684 -2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 1.6825 0.4257 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9561 2.5899 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 -0.9886 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 -1.8710 -1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 -0.5998 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6406 -0.3659 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4394 1.0600 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 2.0881 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8552 2.2123 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6678 3.4630 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 -2.7169 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -2.6933 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 0.8653 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 0.5122 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 -1.2760 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -0.2463 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -1.9523 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -1.6963 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 -0.0549 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 1.6761 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 0.2488 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -1.7372 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -2.6298 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 0.0403 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 -1.4522 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -0.0118 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 1.9188 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 2.6590 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -3.1327 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -2.2797 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -1.6713 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 0.4274 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 1.0046 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 1.3900 -2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -0.2997 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 1.5982 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 2.8572 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 3.5429 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5985 -2.0083 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 -0.4302 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 -2.9276 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 -1.5282 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 -1.7986 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4073 -0.3604 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0646 -0.9923 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2555 3.1777 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4117 1.4149 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7932 1.0393 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 -2.4025 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 1.7492 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 2.4722 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5187 2.9947 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 1.2845 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6046 3.8805 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2556 4.1666 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9612 3.3937 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 67 1 0 0 0 0 2 26 1 0 0 0 0 2 70 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 M END > 25200718 > 1 > 6 96 29 133 130 129 66 81 20 68 93 85 38 99 24 69 3 75 131 104 40 76 48 73 86 118 74 132 21 50 71 79 92 31 97 62 103 30 128 18 70 88 52 35 12 80 15 36 124 19 4 87 120 58 78 95 121 44 72 27 42 37 123 94 61 119 7 63 136 105 25 102 109 1 22 115 57 17 32 14 126 49 90 101 106 55 8 114 46 16 64 33 60 113 112 100 53 83 54 117 65 98 59 5 91 125 134 67 111 77 127 47 108 89 135 43 122 56 28 116 34 51 107 13 82 41 84 2 9 23 110 11 45 10 39 26 > 14 1 -0.68 14 0.14 15 0.14 2 -0.65 20 0.06 22 0.28 26 0.66 3 -0.57 5 0.14 67 0.4 7 0.14 70 0.5 8 -0.28 9 -0.28 > 8.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 3 2 3 26 anion 3 29 30 31 hydrophobe 5 17 24 27 28 29 hydrophobe 5 4 5 6 12 13 rings 6 4 5 8 9 10 14 rings 6 7 11 18 20 22 23 rings 6 7 8 9 11 15 16 rings > 31 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 0180884E00000006 > 82.824 > 61.168 > 10554248 39 16845300406098166996 10674148 151 18333733490812901122 10906281 52 17822305586357854990 11089746 13 18411980286667707407 11456790 92 18186795868946470728 11475781 23 17489035859752916805 11578080 2 17487593399492591096 12236239 1 18270960249230439055 12422481 6 17458626662653100005 12633257 1 16298667303932746279 13167372 99 18411418418793064440 13782708 43 13551468172377354097 13914758 101 18343022172695303378 14295345 954 18339931402617883422 14790565 3 18409168818424660421 15131766 46 17557971025942542112 15183329 4 17060347356903044683 15238133 3 18187656803045040196 15352257 5 10665224856645943753 15419008 145 18187634757184060392 15604295 49 18059005228925101088 15840311 113 18334860515600333213 16112460 7 17822581611000429965 19958102 18 11815901145418384789 20511986 3 17703500086749139078 21033648 29 18189606319556788960 21130935 74 18113616819992573714 21267235 1 17531241743620361730 21774942 28 17988085491149023977 21781051 124 14056715721851475880 21859007 373 18271244919668008517 22122407 14 18336274521665556345 23522609 53 17532114772262422716 23559900 14 17241044426807214550 23569914 2 17126998617982443945 23569943 247 17387388199840080178 2838139 119 18411138013901656781 350125 39 17967811630782970444 3680242 22 16877933945533139928 392239 28 16660083321929497651 4073 2 17968098698029146986 4093350 32 18413670232240874386 4144715 1 18334869332946996587 4325135 7 10592044665635921043 5104073 3 17677049165293982906 563151 74 17822582616533752883 57724786 102 17749956703464199948 59755656 215 17240750792530480658 6299153 45 18337673001412954363 6328613 192 18411980269551408185 > 620.36 18.16 2.85 1.62 4.59 1.99 0.2 9.2 -3.77 2.34 -0.11 0.5 -0.39 -1.51 > 1295.033 > 349.7 > 2 5 10 $$$$