6918523 -OEChem-03292408073D 72 75 0 1 0 0 0 0 0999 V2000 2.9694 -2.7364 1.7145 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -1.8057 2.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -4.1588 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -2.0410 -1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 3.5378 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 1.5072 -1.3329 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0814 -2.2435 0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 0.1785 0.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 3.5371 0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 3.1307 0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 1.2454 0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 1.0128 -0.9979 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9279 2.0273 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 3.3028 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 2.9617 -1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -0.4068 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -0.8689 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 0.9415 -2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.5223 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -1.3038 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 -1.1353 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -3.5728 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 1.3836 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 0.1822 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -2.1856 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 1.8006 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 2.5134 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -3.4045 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 0.9839 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 2.5204 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 0.7874 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 4.9442 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 -3.2118 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3701 -0.0895 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -2.8051 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -4.0067 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 1.0700 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 2.2019 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1362 1.7038 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 3.5752 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 4.1442 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 3.2585 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5693 3.4775 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -1.1046 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0942 -0.4812 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -0.8629 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -0.1949 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 -0.1361 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2611 1.3832 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 1.1113 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 -2.9552 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -0.4912 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -4.5253 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -4.2384 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 -0.6859 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 0.0013 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5237 1.4443 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3374 1.7630 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3144 0.3366 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 5.2673 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 5.5080 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 5.0868 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 -3.9040 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -3.7139 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1920 -1.0816 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2218 0.3594 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6416 -0.2143 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7217 -2.2572 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -2.1070 -2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 -4.6965 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 -3.6848 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 -4.5523 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 4 25 1 0 0 0 0 4 33 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 51 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 32 1 0 0 0 0 10 26 2 0 0 0 0 11 24 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 28 2 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 6918523 > 1.2 > 1 141 54 132 68 111 184 70 167 31 14 113 7 103 52 90 48 153 17 133 178 96 137 32 50 44 104 71 161 63 107 35 146 19 151 120 87 65 140 182 169 66 127 189 82 72 100 86 114 116 49 75 28 58 91 164 162 192 81 77 101 43 21 16 36 145 110 154 80 20 64 180 143 24 23 117 176 27 4 45 175 156 57 172 136 185 38 97 46 84 163 157 150 193 40 177 9 187 109 119 67 188 130 147 112 88 173 158 92 171 37 165 115 122 13 47 99 62 125 126 33 123 139 181 129 56 93 118 174 6 128 106 25 51 3 79 179 15 135 10 12 131 190 183 105 30 78 69 168 2 95 42 149 53 144 18 5 152 186 11 98 155 159 191 94 124 138 22 108 160 59 74 85 166 60 121 34 142 8 83 26 61 29 148 134 102 73 76 39 55 170 89 41 > 34 1 1.45 10 -0.71 11 -0.66 12 0.27 15 0.27 17 0.36 18 0.27 19 -0.01 2 -0.65 20 -0.15 21 0.09 22 -0.15 23 0.08 24 0.41 25 0.08 26 0.11 27 -0.24 28 -0.15 29 0.18 3 -0.65 30 0.87 32 0.26 33 0.28 4 -0.36 5 -0.57 51 0.42 52 0.15 53 0.15 54 0.15 55 0.4 6 -0.81 7 -0.91 8 -0.53 9 0.31 > 12 > 15 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 5 6 12 13 14 15 rings 5 9 10 23 26 27 rings 6 19 20 21 22 25 28 rings 6 8 11 23 24 27 30 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0069917B00000001 > 63.54 > 76.277 > 10190206 1 18338799038980335492 10906281 52 18198348352015305825 10937287 8 18334867121528916786 12788726 201 18340200907668946210 13617811 41 18122893498073703728 14790565 3 18268716017154313288 15001296 14 18409444774088678038 15082195 135 18122616154987978669 15351339 4 18192979624744979651 15685185 35 17897175830303775004 15705408 1 17476612740027277167 15968369 153 17844789555621379939 18681886 176 17978790108969836410 23559900 14 17119438109941492003 23576562 1 18052546469631438990 245318 6 17969809435311776692 550186 72 18410859901631170401 57307002 182 17749659711107979794 6036956 94 18266175033894744205 6058803 2 18263915558267905186 7288768 16 17603879944164022298 > 691.35 17.46 6.61 1.73 11.92 0.65 0 9.68 -11.32 -2.97 1.24 1.85 -0.97 -5.99 > 1445.557 > 396.2 > 2 5 10 $$$$