85210698 -OEChem-09042105313D 79 81 0 1 0 0 0 0 0999 V2000 -1.1873 -3.5339 -0.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 0.2010 -1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 1.8573 2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0892 0.5649 2.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 -0.3253 2.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -0.7116 0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 0.5375 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2696 -0.4695 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -0.0435 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -0.0842 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 -2.5590 -0.5611 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0575 -1.2532 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4735 -3.2557 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -0.2968 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -4.5106 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 -3.5952 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 0.8173 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0087 1.0689 0.9000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6874 0.3801 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 1.9706 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 2.1850 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1218 2.7830 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -3.3533 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 0.0936 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -1.0377 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2987 -2.3126 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 -2.8391 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 3.2187 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -2.9021 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -3.6575 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3234 1.8864 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8353 3.6836 -1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 -2.6359 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -3.3997 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -0.3075 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 3.4350 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 3.9595 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 4.3921 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 4.9166 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 5.1330 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 -2.3518 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -1.4855 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2532 -2.5965 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -0.5051 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -4.2737 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 -4.9617 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 -5.2715 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -4.0997 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 -2.7094 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -4.2731 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 0.8994 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 -0.4773 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 0.2954 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 1.3788 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 2.6782 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 2.1508 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 2.5203 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3802 3.4320 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -1.2847 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9953 -3.0890 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -2.1154 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 0.3689 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 -2.7137 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -4.0412 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 1.1676 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6354 1.3277 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1826 2.4840 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 3.0935 -2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 4.3590 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7079 4.2999 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 -2.2136 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 -3.5735 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7426 2.5785 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 2.8657 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 3.7984 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 4.5602 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 5.4929 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 5.8780 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -0.2441 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 73 1 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 35 1 0 0 0 0 6 79 1 0 0 0 0 7 35 2 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 44 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 52 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 28 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 22 58 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 30 34 2 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 38 76 1 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 85210698 > 1.4 > 1 125 66 13 46 178 80 152 68 208 171 167 85 207 113 104 205 160 97 44 64 172 165 177 188 190 203 129 110 74 197 206 6 192 131 201 63 69 54 100 67 130 58 184 94 8 156 78 124 108 142 179 210 75 173 143 26 99 29 30 181 101 166 53 23 52 83 12 161 199 137 144 151 11 19 185 176 24 145 147 96 107 155 105 194 39 146 132 196 92 169 191 31 117 42 111 202 158 41 112 49 33 4 159 88 182 60 86 140 123 209 119 133 198 57 91 211 14 200 7 21 204 106 193 38 25 195 45 115 93 9 134 79 189 73 16 37 141 84 162 62 186 81 95 55 168 139 35 128 149 56 163 90 183 89 174 65 43 136 5 2 114 135 102 22 28 126 187 36 82 61 51 71 109 164 72 150 175 127 17 138 18 27 120 180 77 10 76 70 98 20 148 32 153 87 121 3 50 59 116 154 118 170 103 47 157 15 40 34 48 122 > 47 1 -0.36 10 -0.73 11 0.28 12 0.36 14 0.57 17 0.36 18 0.34 19 0.57 2 -0.57 21 0.14 23 0.08 24 0.57 25 0.36 26 0.14 27 -0.14 28 -0.14 29 -0.15 3 -0.68 30 -0.15 33 -0.15 34 -0.15 35 0.66 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 44 0.37 5 -0.57 52 0.37 6 -0.65 62 0.37 63 0.15 64 0.15 7 -0.57 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.5 8 -0.73 9 -0.73 > 10.6 > 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 13 15 16 hydrophobe 3 22 31 32 hydrophobe 3 6 7 35 anion 6 23 27 29 30 33 34 rings 6 28 36 37 38 39 40 rings > 40 > 0 > 5 > 0 > 0 > 0 > 1 > 18 > 0514364A00000001 > 107.7134 > 81.266 > 14020679 6 18187379730552577611 14040222 75 17320389347317203553 14117953 113 18341054009065415196 14394314 77 18336255787682641554 14415360 78 18335126618292888868 14705955 166 13195902707982476372 14790565 3 18195253432493289722 15439362 3 18338235002807305192 15968369 153 17337310135963391906 20642791 178 18341904047058944848 22311459 1 18339079289722983624 23559900 14 18130784564161467907 23576562 1 18334861670318996548 53794403 172 18411136931527511949 581034 39 17974580396041802733 > 767.15 13.76 7.94 1.56 10.5 3.67 -0.19 9.48 1.39 -1.36 2.73 1.1 0.3 0.51 > 1602.447 > 430 > 2 5 10 $$$$