60489810 -OEChem-04162410543D 54 55 0 0 0 0 0 0 0999 V2000 -4.0027 1.9231 1.3803 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 2.3221 -1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 0.0612 -1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 0.2448 -0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -2.9761 0.4855 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 0.5552 -1.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 0.0671 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -0.8347 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 0.6451 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -1.8924 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 1.3847 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -4.1954 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 -2.5943 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 2.1441 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 0.3989 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 1.4967 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -3.9946 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -3.6901 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 0.9841 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.1076 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 1.0655 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3354 1.6896 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 2.2120 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7465 0.4857 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4174 0.3903 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -0.9991 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 0.5686 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 -1.2785 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -0.4178 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 0.1602 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -1.4496 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -2.2762 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 -4.4717 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -5.0574 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 -1.7199 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -2.2947 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 2.3485 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 2.5787 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 2.6777 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 0.7908 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4392 -0.6735 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 0.8820 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -3.8507 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 -3.1806 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -4.9043 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -4.5399 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -4.0528 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 -3.2947 2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 0.5222 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 2.5135 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 2.7104 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8469 0.3050 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8326 0.5513 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 -0.4289 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 11 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 6 52 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 60489810 > 1 > 1 9 149 101 115 123 86 211 106 201 100 35 132 107 121 69 34 62 207 90 63 44 16 152 202 25 93 139 122 127 159 55 208 110 82 12 67 33 3 5 153 126 174 45 156 166 155 79 212 27 65 94 190 140 148 128 180 175 165 191 97 154 118 187 117 75 181 167 73 119 129 21 142 146 87 137 172 112 91 17 135 10 111 98 54 99 184 186 89 124 206 116 24 52 2 88 60 204 56 170 74 182 120 6 213 109 157 178 131 183 176 198 192 57 68 7 197 48 130 43 36 173 103 37 42 160 19 70 49 26 92 138 13 51 162 199 66 8 136 196 203 96 18 20 41 134 50 144 38 193 76 108 189 125 4 179 53 81 47 194 113 163 143 141 200 59 31 46 209 114 29 104 151 58 188 158 177 169 40 147 168 72 195 22 80 83 28 30 71 105 102 39 133 95 84 15 145 32 14 85 205 164 61 185 77 11 23 161 64 171 78 150 210 > 24 1 -0.33 10 0.27 11 0.54 12 0.27 13 0.27 16 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 0.1 23 -0.15 24 0.29 25 0.57 3 -0.57 4 -0.66 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.37 6 -0.55 7 0.3 8 0.3 > 9.6 > 7 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 3 9 14 15 hydrophobe 6 1 6 21 22 24 25 rings 6 16 19 20 21 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039B005200000001 > 61.4899 > 35.539 > 10090160 65 18409731737859766317 10688039 33 17246968732633329619 1100329 8 18268707376028078284 11069576 57 18055611959731132991 11370993 70 18333730225783245993 11578080 2 17557417992767089264 12156800 1 17906699812444275155 12236239 1 18202565064374845372 12422481 6 17900578784183908563 12553582 1 16966328890922823075 13052359 8 18260832656527964042 13083527 12 17608912215151999066 13583140 156 16805608100807760384 14787075 74 18131348622385769584 17138139 8 17983831627322887375 17492 54 18262224582509014519 17980427 23 12829503531853675523 20028762 73 18129373822477884806 20197701 30 18335412478557652724 20511986 3 18058437717584177941 20587220 17 17483719669930376387 21344244 181 18059867163914315190 21421861 104 17983027648025687825 23419403 2 16555083427209945666 23566358 27 17911246013772957007 3383291 50 18270396084809315630 34934 24 17987521407920406649 352729 6 18265353839640323552 4258327 124 17897174731077308604 4340502 62 18337966627153221873 4409770 3 18266467683732774242 484989 97 18120088640160345991 5486654 2 18341612637780959756 59755656 520 18410572890615435486 6287921 2 17697592195502832179 7097593 13 17550115761857651625 > 491.66 9.62 4.68 1.53 4.23 7.22 -0.17 -6.38 1.23 -0.04 -0.94 -1.37 0.43 -0.37 > 991.931 > 290.4 > 2 5 10 $$$$