60578244 -OEChem-04182419443D 46 47 0 0 0 0 0 0 0999 V2000 0.5397 0.4726 -0.9476 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.8000 -1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 -1.6403 0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9883 1.0219 -0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 0.3523 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -1.6506 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 3.2074 1.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 0.6757 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -0.4002 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -0.3738 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -0.6426 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 0.8150 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -1.7034 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -0.5472 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -0.1460 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 -0.0553 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 -1.0937 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -2.8709 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 1.1898 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 -0.7056 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 0.6302 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 1.5778 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 2.1489 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7273 -1.8678 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2468 2.4057 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 1.6492 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 0.7820 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -0.5552 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 -1.3567 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 0.8259 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 0.1144 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9303 0.0661 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0293 0.8749 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4018 -0.8529 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -2.1403 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -2.5566 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -3.5802 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 -3.3987 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 1.9799 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 2.6326 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5091 -2.6322 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 -0.9518 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 -2.2299 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 3.0310 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9070 2.7207 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 2.5379 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 23 3 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 60578244 > 0.8 > 2 124 210 8 100 71 125 128 46 99 157 64 150 119 112 77 188 47 214 131 123 110 118 1 116 72 98 192 83 121 144 33 94 89 95 35 193 140 215 17 156 212 153 134 74 107 152 201 174 200 53 30 169 38 190 90 115 154 65 135 181 103 164 80 146 160 120 29 162 79 138 25 36 104 78 168 139 22 34 59 51 136 205 180 86 101 42 151 73 213 142 16 173 87 13 207 37 97 178 88 130 106 113 141 41 96 23 155 189 195 129 158 66 63 44 5 159 85 171 82 62 176 32 24 166 109 163 114 93 126 4 202 15 111 19 48 21 145 185 161 108 10 186 39 170 76 84 182 132 147 6 55 20 9 105 27 209 122 187 11 172 149 194 177 60 206 50 75 127 133 211 43 179 148 203 102 137 40 208 31 52 49 69 67 26 91 81 28 92 198 61 196 167 183 54 12 197 175 143 57 68 58 117 191 184 18 14 204 199 45 3 56 7 70 165 > 26 1 -0.08 10 0.71 11 -0.05 12 0.5 13 0.05 14 0.33 15 0.05 17 -0.15 18 0.18 19 -0.15 2 -0.57 20 0.08 21 0.08 22 -0.15 23 0.36 24 0.28 25 0.28 3 -0.36 35 0.15 39 0.15 4 -0.36 40 0.15 5 -0.66 6 -0.57 7 -0.56 8 0.3 > 8 > 8 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 1 6 11 13 14 rings 6 15 17 19 20 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039C59C400000002 > 76.7774 > 40.603 > 10319926 262 18335969939490135904 11045977 3 18411134762226149041 11089746 13 18272079492259330269 11315181 36 17458348571915432599 11595378 159 16588576505633978533 11646440 116 17917994997091828088 12166972 35 18259989301329622884 12236239 1 17240203252935087174 12403259 415 18341893042888755640 12596602 18 16515973660880920492 13402501 40 18413103974777766504 13583140 156 18412537704872108775 14251764 18 18040713684907515794 15183329 4 16415760812903653678 17349148 13 17386008420574381543 17844677 252 18343587365164894153 18608769 82 18335707177997280227 21033648 29 18342165704597797969 21315763 129 18342454880725124485 22289505 5 18060137622542192036 23559900 14 18340762667884122041 300161 21 18260545577072313983 3178227 256 18411708711691101114 34797466 226 17917994988570315493 350125 39 18334853892565239316 3545911 37 18335138661982423653 392239 28 18341341075688644689 4073 2 18040442066132079467 5104073 3 18260833636218279963 59755656 215 18410290276870887572 59755656 520 18187358844364142502 > 485.79 16.8 2.57 1.14 2.03 0.4 0.05 2.63 0.91 -1.48 0.94 0.55 0.06 1.92 > 1001.296 > 281.9 > 2 5 10 $$$$