71060287 -OEChem-04262400563D 75 79 0 1 0 0 0 0 0999 V2000 -1.3336 1.1710 2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 -1.9168 1.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 -2.9978 -1.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 1.5074 2.4461 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -0.5320 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -2.0084 0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 1.4782 -0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -5.2624 -1.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 0.3949 0.5378 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2994 0.0296 0.7773 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5838 1.4382 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -0.8600 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 1.1811 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 1.0472 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 1.6992 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 0.3974 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 -0.3181 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -1.1364 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 2.2852 3.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8816 0.6727 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1671 -1.6293 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 -0.7906 0.3088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4167 0.3712 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6547 0.3525 -2.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 -1.9496 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -0.9588 -2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 1.0514 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 -3.0404 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 2.2909 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -4.2475 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 0.5763 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 2.5353 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 -3.8525 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -4.8630 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 3.2312 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 3.6777 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 4.3785 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 4.5963 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -0.8580 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 2.3918 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 1.0817 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.4238 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -1.5280 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 2.0910 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6389 0.8693 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 2.3581 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 2.2261 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -0.0968 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 0.6544 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 1.7522 4.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 2.4339 4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 3.2562 3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 1.7084 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -2.4129 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -0.5966 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 0.0356 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 1.1149 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2299 1.1245 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9638 -2.9707 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -2.1321 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2851 -1.2079 -3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 -0.3213 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 1.3824 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -4.7256 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 -3.1457 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 -3.3677 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 -5.7970 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 -4.1896 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -5.0833 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 3.0829 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -4.8772 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -5.5310 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 3.8482 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 5.1078 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 5.4945 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 2 0 0 0 0 3 28 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 19 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 6 60 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 63 1 0 0 0 0 8 30 1 0 0 0 0 8 71 1 0 0 0 0 8 72 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 35 2 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 62 1 0 0 0 0 32 36 2 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 37 1 0 0 0 0 35 70 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > 71060287 > 1.6 > 1 57 118 93 133 43 196 49 38 109 151 147 218 233 115 99 161 148 14 25 174 210 47 110 9 164 27 140 80 217 231 75 130 97 170 119 226 208 229 209 74 163 180 70 40 215 178 51 186 191 193 52 105 175 150 104 134 114 15 204 213 66 230 181 188 58 125 214 199 78 63 144 152 153 92 13 37 158 220 221 202 88 116 154 168 194 157 143 187 198 81 91 106 172 176 30 79 126 36 100 227 22 173 223 17 33 183 159 112 96 35 87 135 113 84 132 55 77 149 8 189 54 225 166 207 31 16 120 103 95 184 3 46 68 203 72 7 122 94 137 44 48 124 67 41 76 200 165 12 206 190 53 108 201 121 179 182 224 156 142 21 71 61 136 235 146 39 192 111 211 59 5 24 6 85 129 216 4 50 19 171 131 69 32 11 123 65 102 138 232 90 169 185 128 62 45 219 145 107 28 56 177 101 89 167 83 222 18 29 155 212 64 228 20 234 162 195 205 60 73 98 26 10 197 86 141 160 82 34 2 117 139 23 42 127 > 47 1 -0.57 10 0.14 12 0.3 13 0.3 14 0.57 16 0.3 17 -0.14 18 0.57 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.36 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.18 28 0.57 3 -0.57 30 0.33 31 -0.3 32 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 5 -0.66 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 60 0.37 61 0.15 62 0.15 63 0.27 7 0.03 70 0.15 71 0.36 72 0.36 73 0.15 74 0.15 75 0.15 8 -0.99 9 0.06 > 9.6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 30 33 34 hydrophobe 5 4 9 10 13 14 rings 5 7 27 29 31 32 rings 6 17 20 21 24 25 26 rings 6 29 32 35 36 37 38 rings 6 5 9 11 12 15 16 rings > 38 > 1 > 2 > 0 > 0 > 0 > 1 > 2 > 043C4B3F00000001 > 94.3491 > 71.144 > 10258939 38 17172654923549789195 11476731 47 18262799687130128477 11505856 67 16526407150714563644 12128747 34 15865725692950299416 12788726 201 17632856451932597039 13540713 5 18059583429974002489 13782708 43 14476973319341209949 15082195 135 18340198695507100506 15131766 46 18340499949542407385 15250474 111 17916861318899595623 15324884 4 17241347831665204587 15328829 1 17845920897104288966 15444296 8 17763182445408755886 15705408 1 18265911163735370318 15840311 113 18189905223896460493 17809404 112 16950284022585881467 19304671 126 17389064960274189397 19319366 153 18129090294358450558 21033648 144 17897171436093431048 21033648 29 15792002450180863584 23559900 14 18261108535072695299 24771293 8 18270960117152213226 249057 25 18273216400167696960 255183 451 18198055881553702262 404807 14 17976815390085567943 4149490 64 18333445461489795763 504579 68 18060698382062084837 6058803 2 18129955468275655009 6086070 43 17827058628863526015 6371009 1 18338791316666781560 6700243 42 15769785658316796585 > 739.51 15.75 6.29 2.42 14.46 4.95 1.32 -2.51 -7.69 -15.46 -1.72 4.61 -1.2 -4.54 > 1598.557 > 404.8 > 2 5 10 $$$$