67509791 -OEChem-05062422063D 51 52 0 1 0 0 0 0 0999 V2000 3.9592 2.7602 0.0739 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 3.0489 -1.9504 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 2.1499 -1.6369 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 0.0080 -0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 -3.7646 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 1.8807 0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -2.2606 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 2.1039 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 0.5388 -0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 -3.2182 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5747 -2.5850 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -3.8825 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 -1.5674 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 -3.0195 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 4.0743 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -2.5996 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -0.9841 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0404 -1.5254 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -2.4364 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -1.4186 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 2.5577 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -0.2143 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 0.7725 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 4.4002 2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 4.6752 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 -1.8056 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 -0.7476 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 0.8464 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 2.2127 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -4.0104 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -1.3191 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -3.1522 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -4.6051 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -4.4170 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.2611 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 -3.8109 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 4.5299 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -2.7746 3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 -0.9680 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -0.0389 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 5.4824 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 4.0017 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 3.9585 2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 4.4238 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 5.7663 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 4.2967 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 2.7833 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6248 -2.8132 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1980 -0.9127 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 0.9741 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 0.4100 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 23 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 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 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 67509791 > 1 > 1 42 107 183 10 94 150 101 45 56 113 203 174 140 196 161 195 146 159 44 135 97 122 53 67 16 129 39 7 18 142 103 116 198 163 72 164 83 143 178 192 61 137 149 78 124 152 190 117 28 167 75 66 193 168 114 155 189 105 179 186 85 77 120 86 123 50 133 91 31 65 47 109 52 156 36 92 79 17 82 147 160 141 51 201 200 187 175 181 71 23 5 130 153 188 89 70 169 60 185 119 100 132 199 162 144 88 37 165 29 154 35 6 158 55 13 194 19 27 145 126 191 14 68 84 33 180 172 151 125 127 57 15 8 63 90 25 48 99 112 110 166 128 69 59 73 138 12 131 30 98 171 121 134 96 136 173 64 108 81 41 170 24 54 76 40 74 184 46 49 22 148 80 102 115 182 2 157 26 43 38 4 32 62 3 118 106 139 11 9 58 111 177 104 202 93 21 95 87 197 176 20 34 > 35 1 -0.34 10 0.44 11 -0.14 13 -0.15 14 -0.15 15 0.06 16 0.54 17 0.08 18 0.09 19 -0.15 2 -0.34 20 -0.15 21 0.57 22 -0.15 23 0.43 26 -0.15 27 0.16 28 0.28 29 1.02 3 -0.34 31 0.37 35 0.15 36 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 47 0.37 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.73 8 -0.55 9 -0.62 > 10 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 15 24 25 hydrophobe 6 11 13 14 17 19 20 rings 6 9 18 22 23 26 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 10 > 04061E1F00000001 > 80.056 > 40.596 > 10670039 82 18270120102467503214 11059048 146 18197796422077962848 11513181 2 17915456086745768607 12788726 201 18343867710312219193 12978246 48 18122624959707631753 13583140 156 17459195071072370803 14117953 113 17759792646348720949 14363568 33 17906178704557856891 14647877 51 17116920769279881944 14931854 50 18338518658898701293 15351339 4 18046619285849863104 15420108 30 18192994808351299568 15927050 60 17261022746542594951 19319366 153 18043805596808219018 20531524 4 16825031248500919060 20715895 44 17830154824233493749 20764821 26 18197754743809839721 23558518 356 18123751942299855459 23559900 14 18129097814561934223 245318 6 17822865289284118990 38570 142 17895486924893837630 474144 1 18187352260189197352 5047190 69 17909825772027942904 5895379 119 18268708299488498434 6371009 1 18266723710721930467 9980921 221 18048912786197813132 > 542.43 10.02 6.97 1.69 0.47 5.01 -0.44 2.52 1.18 1.39 -0.36 -1.72 0.59 -4.97 > 1138.674 > 307.2 > 2 5 10 $$$$