56661336 -OEChem-04252423003D 56 58 0 1 0 0 0 0 0999 V2000 -3.1274 2.1355 1.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 1.3648 -0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 3.1146 0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 0.3257 1.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 0.8430 0.7407 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 1.8741 -0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 0.6401 -0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 0.1983 0.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2455 -0.9991 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 0.9480 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 1.4949 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -2.3102 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 0.9022 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -0.4179 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 3.0900 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -0.4843 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 1.9805 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -3.0498 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 -2.7823 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4162 1.7856 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 4.2702 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -1.5888 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -1.7133 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -4.2616 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -3.9942 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -2.8065 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 -2.8695 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 2.9987 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 4.0451 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 -4.7338 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 0.0957 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 -0.8687 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 -1.0529 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 0.0479 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 0.1690 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 1.9104 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 1.2771 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 3.3205 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 2.8927 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 -2.6931 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -2.2137 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 5.1666 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 4.4662 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -1.5974 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -1.7737 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -4.8371 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 -4.3615 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -3.7057 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 -3.8156 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 3.4169 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 3.7483 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 2.7328 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 4.9391 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 3.8366 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 3.2090 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -5.6771 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 16 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 41 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 30 2 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 47 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 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 56661336 > 1.2 > 1 199 151 182 155 100 125 191 34 56 32 2 67 77 211 146 29 24 78 59 141 115 142 3 202 172 103 93 35 116 79 210 135 161 154 183 200 94 54 112 41 44 190 205 213 82 156 28 169 129 46 48 106 178 36 207 38 163 162 217 171 98 127 174 31 166 47 219 223 136 220 111 187 204 224 117 76 91 153 179 145 208 160 158 222 30 88 95 86 203 140 143 209 198 148 173 139 194 22 60 53 40 225 193 212 164 84 150 5 192 57 108 72 26 39 33 128 132 195 175 63 114 65 137 189 74 92 121 177 124 85 61 197 201 206 176 70 52 27 188 69 149 13 83 130 134 102 80 49 23 101 71 75 104 138 165 107 181 170 51 168 15 6 120 25 12 119 196 11 157 152 14 133 184 73 105 68 50 8 7 131 167 21 215 90 159 55 87 99 43 218 16 17 118 147 126 97 19 66 62 58 9 186 221 18 37 45 122 96 64 214 4 110 81 123 109 89 185 20 144 10 113 180 42 216 > 39 1 -0.57 10 0.36 11 0.57 12 -0.14 13 0.57 14 0.12 15 0.3 16 0.18 17 0.63 18 -0.15 19 -0.15 2 -0.57 20 0.39 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.06 3 -0.57 30 -0.15 34 0.37 37 0.37 4 -0.73 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 56 0.15 6 -0.73 7 -0.63 8 0.36 9 0.14 > 10 > 10 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 donor 1 6 donor 1 7 acceptor 6 12 18 19 24 25 30 rings 6 14 16 22 23 26 27 rings 6 5 7 14 16 17 20 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0360955800000001 > 71.2192 > 50.776 > 10616163 171 18199194064650182010 10675989 125 17834957473195475056 1100329 8 18268434534178752074 11552529 35 17988371488936657185 12788726 201 18264192790132944931 13583140 156 18202001079033579900 13617811 41 18116724108903928079 13642711 20 17762048844593922597 13690498 29 18269294497999432670 13944108 23 16819387957758576029 14068700 686 17910387625788562672 14117953 113 17690838965289318966 14363568 33 16316138809701847226 16628084 112 18411975871932983639 19315092 285 13756087127387449230 19958102 18 18411973655565321869 21133410 171 17550895603719241870 21641784 216 17903654212558720028 22113638 7 17980195292808625842 22393880 68 18270695254775933526 23559900 14 18272370815928210722 3298306 158 17903917760626851231 376196 1 17898007920061283385 4403749 210 18128800015379375968 463206 1 17478047619328083063 5309563 4 17477487972283718059 550186 72 17976543032908598164 6608658 132 17610073625912418028 9709674 26 18342182218953006538 > 579.85 10.7 7.02 1.42 6.22 2.04 0.25 -7.12 2.99 -7.35 2.84 -1.06 -0.7 1.66 > 1225.103 > 322.2 > 2 5 10 $$$$