69690006 -OEChem-04262409043D 75 78 0 0 0 0 0 0 0999 V2000 6.4682 -0.6713 -1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1992 -1.8507 -0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8760 -0.1504 1.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -0.0073 -0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 1.7443 -1.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 0.0972 1.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 0.5538 -1.3634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 2.4509 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 3.1561 1.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -0.1093 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 1.0024 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -0.9935 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 0.6298 -2.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 0.5159 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -0.3180 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -1.0325 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -0.2249 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -0.8763 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 -2.0226 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 3.0869 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.5760 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 -0.0681 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 -1.7100 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 -2.8565 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 -2.7001 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4136 0.3746 2.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7540 -1.5437 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3131 0.7921 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 0.3882 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7461 2.2568 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 1.2404 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 -0.6410 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 1.0578 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 -0.8292 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 0.0211 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9974 -3.1055 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1469 0.7666 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 1.8053 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 1.4764 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 -1.9308 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 -1.2849 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -0.0214 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 0.9988 -3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 1.3585 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -0.2782 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 -0.9731 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 0.6190 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 -0.1317 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -2.1744 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 3.0993 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 3.4971 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 3.7626 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 0.3667 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7429 -1.5891 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 -3.6281 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -3.3484 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4227 0.2656 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -0.2199 3.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 1.4248 3.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7200 -1.7206 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0154 -2.1896 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 -1.8914 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3202 0.7804 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9796 1.8362 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 0.4524 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -1.3159 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 1.7305 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 3.4549 1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 3.8517 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7326 -3.8146 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -3.0093 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9941 -3.4890 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 0.6860 3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2545 1.7919 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1129 0.4830 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 34 1 0 0 0 0 2 36 1 0 0 0 0 3 35 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 53 1 0 0 0 0 7 21 2 0 0 0 0 7 29 1 0 0 0 0 8 21 1 0 0 0 0 8 30 2 0 0 0 0 9 30 1 0 0 0 0 9 68 1 0 0 0 0 9 69 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 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 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END > 69690006 > 1 > 3 172 178 7 136 90 140 209 92 155 150 213 191 129 122 127 43 189 214 139 18 175 104 80 174 63 146 68 217 69 161 130 144 79 203 134 20 222 56 83 110 184 180 212 148 28 101 190 71 157 31 36 49 158 169 162 107 61 52 81 73 147 64 58 99 219 13 211 141 166 53 119 6 84 216 47 132 126 131 160 154 14 50 220 33 193 87 168 57 35 137 124 196 221 94 128 218 21 39 143 121 181 201 165 183 200 187 176 159 170 82 44 106 151 30 62 171 41 103 125 74 37 185 205 72 210 76 88 65 78 25 109 113 27 149 152 206 156 42 38 97 194 135 186 112 85 198 66 55 89 188 182 120 54 145 98 105 59 24 48 215 75 29 115 86 100 153 111 11 22 102 32 207 45 167 19 173 51 15 138 16 164 70 142 60 95 118 133 34 9 199 177 179 204 77 116 163 1 192 195 91 12 40 67 117 46 108 4 5 202 123 26 10 197 8 17 208 114 93 2 23 96 > 41 1 -0.57 10 0.14 13 0.37 14 0.3 15 0.3 16 -0.14 17 0.69 18 -0.15 19 -0.15 2 -0.36 20 0.37 21 0.72 22 0.3 23 -0.15 24 -0.15 25 -0.15 29 0.31 3 -0.36 30 0.41 32 -0.15 33 -0.15 34 0.08 35 0.08 36 0.28 37 0.28 4 -0.66 48 0.15 49 0.15 5 -0.84 53 0.37 54 0.15 55 0.15 56 0.15 6 -0.73 66 0.15 67 0.15 68 0.4 69 0.4 7 -0.62 8 -0.62 9 -0.9 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 9 donor 4 22 26 27 28 hydrophobe 4 5 7 8 21 cation 6 16 18 19 23 24 25 rings 6 29 31 32 33 34 35 rings 6 4 10 11 12 14 15 rings 6 7 8 21 29 30 31 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0427629600000003 > 163.4926 > 55.857 > 10 15 17918267663211894272 10165383 225 15554447388712096181 10369192 42 15195566818411331669 10838868 229 18044366125075923370 1100329 8 18190192350527074791 11578080 2 17914340327525385704 12035758 1 18410856564430720052 12166972 35 17676491691450445661 12838862 33 18411979127786387557 13726171 33 15338015048692281051 13782708 43 16878218668006376788 14068700 675 18335138743444605093 14747282 305 17825103710723557258 14932701 244 17203055092812550721 15183329 4 17748827419534778894 15219462 58 15911116908446445782 15276724 80 12031518665496081714 15439362 3 16376880805686826909 16994733 274 16559031562626912938 18393751 57 18201432606347801918 18603816 31 14635149074701964304 20028762 73 18339929306938256695 2026 5 15068337899871065184 21033648 29 17988932188454341862 21304303 64 15482665792902828128 23576562 1 12247091123462613569 25019877 29 17918275367655626982 3178227 256 17822589269248189297 3383291 50 18335419097134723322 392239 28 18341901800812291033 4616759 239 17917715691190069011 5080951 261 18267563853665134406 5104073 3 17986393296041498742 6081469 158 12612753523220122763 6376802 137 18200882871950585545 9689198 14 15913331299427109564 9896288 288 18201442416058367417 9953998 17 17989208136024037169 > 713.95 20.2 2.87 2.27 24.57 0.03 -0.57 3.67 -14.07 -3.62 0.09 1.35 -0.51 -1.26 > 1528.263 > 394.1 > 2 5 10 $$$$