70637145 -OEChem-05042401153D 60 60 0 1 0 0 0 0 0999 V2000 3.6909 3.7821 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -4.3921 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2037 0.9734 -1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 1.2602 0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 1.8919 0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2278 0.5261 -0.3830 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7776 2.3833 1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7313 0.7813 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 2.0001 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 1.8243 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 1.6655 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 -0.0290 -1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 1.6350 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 -1.3402 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 1.4695 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -2.4160 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 1.4096 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -3.4198 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 -2.7768 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 1.1884 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 -3.7983 0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4317 -3.1850 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 1.1477 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -2.5811 2.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 2.5835 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -0.1496 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 1.8830 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 0.9894 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -0.0929 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 1.7754 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 2.8205 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 2.7496 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 1.0033 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 0.7322 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 2.4887 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.6710 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 0.8106 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 2.5611 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 4.0478 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 -1.6522 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 2.2969 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 0.5510 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 -2.0448 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -2.9648 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 0.6025 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 2.3408 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -3.9009 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -4.2122 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -2.3134 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -1.9823 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8535 2.0032 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 0.2379 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1795 -4.6014 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -2.4225 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 -3.9614 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -3.3075 3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -1.6940 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 -2.2740 3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -5.0588 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0896 0.9488 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 39 1 0 0 0 0 2 21 1 0 0 0 0 2 59 1 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 70637145 > 1.2 > 3 165 181 103 44 24 121 43 95 136 193 194 63 87 145 161 167 120 99 147 66 71 90 183 39 123 97 61 52 138 196 91 11 55 173 86 200 166 101 48 137 182 153 79 148 94 176 81 208 88 197 159 19 77 74 150 1 35 85 62 186 168 41 190 51 96 192 169 75 128 198 119 21 57 207 69 189 42 76 28 170 98 82 8 131 113 108 127 141 100 205 54 155 20 9 114 46 60 135 180 17 109 12 178 72 204 130 157 56 110 10 105 139 102 115 23 26 203 154 58 187 36 122 206 80 160 124 92 177 174 152 65 107 164 15 133 106 83 37 162 29 50 34 93 175 40 126 59 7 14 179 117 149 2 171 70 5 16 140 144 53 118 156 49 89 64 142 78 30 38 31 158 191 146 6 184 104 125 45 111 73 201 195 134 67 172 163 13 185 4 27 33 143 151 116 202 188 132 18 25 129 199 84 32 47 22 112 68 > 17 1 -0.68 12 -0.29 14 -0.29 16 0.14 2 -0.68 20 0.06 21 0.28 23 0.66 3 -0.65 36 0.15 39 0.4 4 -0.57 40 0.15 59 0.4 6 0.14 60 0.5 7 0.28 > 14 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 10 11 13 hydrophobe 3 15 17 20 hydrophobe 3 3 4 23 anion 4 14 16 18 19 hydrophobe 5 5 6 7 8 9 rings > 24 > 2 > 2 > 1 > 0 > 0 > 1 > 1 > 0435D65900000003 > 30.4917 > 60.955 > 11014199 57 16897650087395676031 114674 6 18337956679781831492 12156800 1 17555133142552930554 12597179 24 18410011069610528936 12730499 353 18412548712367360116 13533116 47 18201157655289607829 13692114 37 18200013162073649886 15110567 62 18266182738506455655 19427546 62 18269269230723284252 20567600 347 18187081707145398379 20775438 99 18341321232951235095 21197605 99 18270682107586167855 21304304 249 18262794057018983458 23516275 137 17130732559722942119 238 59 18191598449241260995 4073 2 18341895238508652261 4340502 62 18409729551647501517 437795 51 18336561430287326155 6669772 16 18410288103797069447 > 470.43 12.43 5.58 1.67 23.66 6.32 0.56 -12.46 -2.7 -2.38 1.78 -0.01 1.02 2.9 > 908.114 > 286.4 > 2 5 10 $$$$