53465560 -OEChem-05052418063D 53 55 0 0 0 0 0 0 0999 V2000 2.0487 -0.9732 -1.3186 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -0.3260 -2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -1.8187 -2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -1.8153 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 0.6084 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 2.1301 -0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -2.7959 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -2.4156 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 -4.0530 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -3.5154 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 0.2918 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 1.3262 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 0.2349 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 1.4175 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 2.3037 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1909 -0.4652 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 0.8031 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 1.2124 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 2.2468 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 1.8173 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 1.6609 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 0.8067 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 0.9353 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7058 -0.2463 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 -1.6038 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 2.2335 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -2.3801 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -3.0047 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -2.8456 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -1.6748 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -4.6340 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -4.6955 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -4.2789 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -3.0922 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.5578 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 3.1179 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 -0.7658 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 1.6144 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7401 1.1063 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 1.1679 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 2.6694 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 2.0740 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 3.0077 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.3802 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 0.2469 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 0.4672 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0850 0.0395 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2261 -1.1570 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9652 0.5497 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -2.5068 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1044 -1.3369 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 -1.8675 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 2.8097 -1.4462 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 4 1 0 0 0 0 1 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 6 14 2 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 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 53465560 > 0.8 > 3 134 117 143 121 150 19 71 199 61 119 60 186 95 151 41 203 165 102 188 154 195 202 44 191 159 140 65 82 161 170 103 194 125 91 87 34 178 67 37 164 28 16 201 105 142 147 197 1 111 84 53 196 77 118 14 81 100 33 126 90 167 24 123 62 107 131 174 172 8 54 99 193 9 89 180 200 130 47 137 69 141 116 5 115 198 120 17 153 15 162 169 78 112 138 18 127 192 94 136 23 66 101 133 163 145 146 98 139 182 149 7 70 45 183 171 128 97 26 184 114 168 10 11 148 64 86 48 110 185 93 132 35 190 55 6 124 59 179 85 113 177 21 135 39 158 46 173 152 51 144 4 29 156 108 187 2 160 109 58 175 155 83 52 181 166 76 13 157 122 32 74 38 36 88 30 189 75 40 92 22 104 27 106 80 79 63 129 25 176 42 96 56 72 73 20 49 43 57 68 31 50 12 > 28 1 1.45 11 -0.01 13 -0.15 14 0.31 15 -0.15 17 0.27 18 -0.15 19 -0.15 2 -0.65 20 0.41 21 -0.14 22 -0.15 23 -0.15 26 0.16 3 -0.65 35 0.15 36 0.15 4 -0.85 40 0.15 43 0.15 44 0.36 45 0.15 46 0.15 5 -0.9 53 0.15 6 -0.62 7 0.36 8 0.36 > 8 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 16 24 25 hydrophobe 5 4 7 8 9 10 rings 6 11 12 13 15 18 19 rings 6 6 14 21 22 23 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD1D800000003 > 53.5196 > 45.691 > 108634 29 18339656640522601743 11421498 54 16702031841648540808 11578080 2 17462282431188468132 11796584 16 18060139796175419605 11963148 33 18187637059550554875 12156800 1 17768215227804205490 12592029 89 18411131403709605400 12596602 18 17418382411109910641 13009979 54 16054642578386106686 13083527 12 18117547427937551722 13402501 40 18339081600826514251 1361 2 18335701705829779913 13692114 37 18058718226087518206 14787075 74 18059574732227754433 14863182 85 18187653504531158133 15183329 4 18271804568078709249 15537594 2 18202558506418038511 16728300 4 17389628970957834392 17093844 170 18337955709024303139 17134984 74 18337664309254182943 17138139 8 17844228839077501887 20028762 73 18200875076422159694 20567600 347 18259984864148170042 20645477 70 18272934886356860717 21033650 10 16010155268442951829 21049683 118 17982422061942677496 21054139 6 18411697725064296765 21133410 62 18192126374776231583 21197605 99 18127695052689313591 21285901 2 17458621173500389525 21304304 249 18334288748226759290 21344244 181 17846512434555523238 21421861 104 17909846339850370088 21521721 280 17631452439470704624 22224240 67 18341606074891862856 22393880 68 18267310824250991341 22956985 138 17972585594760922514 23419403 2 16551213039391353492 23516275 137 17130174029322789511 239999 70 18201723937604446373 25222932 49 18341607161971957999 3052486 1 18190463946520121178 33824 294 18411418397307710880 3797600 57 17774718667177909944 404807 78 17678473059181802867 4073 2 18410016555170463633 4340502 62 18271802453788923592 437795 51 17346031311090347729 463206 1 18198904889419237967 484989 97 18338248140784897866 57359948 33 17531800256861796901 57724786 102 11023527113399540067 59755656 215 18411420634890479701 6433294 58 18337671919651557267 7399639 24 18335687339211836140 > 512.24 12.79 3.98 1.38 28.37 4.17 -0.26 -2.01 -1.49 -2.88 1.24 -0.92 0.54 0.37 > 1064.381 > 294.2 > 2 5 10 $$$$