8362 -OEChem-05042417563D 41 42 0 1 0 0 0 0 0999 V2000 0.0956 0.7757 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 -0.9338 -1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -2.0754 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 0.8557 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -0.4422 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 -1.5361 0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1859 1.3388 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 0.2550 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3051 -0.9992 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 0.6274 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 1.9445 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 -2.7524 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -0.0615 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 0.2201 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 -0.7995 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 1.5139 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -0.5144 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.7988 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 0.7846 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -0.8353 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -0.2030 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -1.8686 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 1.6998 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 2.2103 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 0.0114 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -0.7734 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -1.7929 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 1.5504 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 -0.1363 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 0.3063 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 2.8837 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 1.6372 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 2.1532 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -3.5469 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -2.4943 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -3.1573 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 2.3263 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -1.2946 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 2.8109 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 1.0069 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -2.6371 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 8362 > 0.6 > 1 149 90 161 196 119 99 141 13 238 158 91 81 144 40 59 19 120 115 84 218 77 118 109 48 105 229 46 174 27 64 56 73 76 111 178 225 117 222 167 153 83 87 203 195 23 210 133 100 18 131 151 207 138 25 45 47 8 7 53 157 155 121 181 52 193 51 57 173 78 50 44 54 171 180 11 228 26 224 143 94 199 31 125 147 20 69 10 154 215 16 134 140 37 9 160 88 80 200 232 136 22 148 63 227 223 55 234 163 188 102 86 217 126 237 166 68 230 41 36 214 61 191 98 75 70 208 164 190 112 184 142 21 89 14 209 67 29 235 172 127 168 92 176 169 137 95 212 4 202 38 114 150 96 17 162 197 79 130 219 116 132 34 33 179 233 82 72 110 32 165 226 30 71 5 170 146 145 49 231 2 183 211 65 74 159 175 129 42 220 182 58 185 156 15 194 93 139 28 198 3 66 39 113 186 106 187 6 206 213 103 12 60 123 97 62 205 192 122 35 201 24 128 177 124 189 85 216 107 236 204 43 221 152 104 101 135 108 > 16 1 -0.43 13 0.63 14 0.09 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 3 -0.53 37 0.15 38 0.15 39 0.15 40 0.15 41 0.45 8 0.28 > 4.2 > 5 1 2 acceptor 1 3 donor 3 4 10 11 hydrophobe 6 14 15 16 17 18 19 rings 6 4 5 6 7 8 9 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 000020AA00000001 > 55.4281 > 25.372 > 10366900 7 18272365390894320832 11045977 3 18410290315879014498 11089746 13 17346307207584846936 11132069 177 18040996237155873429 11370993 144 18339927017340171081 11370993 70 18409726266034690122 11405975 8 18408322185627916704 11552529 35 18267302208515206675 11615757 297 16271926042694090017 12251169 10 18411417315229114556 12346177 29 17894907464574154175 12403259 118 18270951470818303248 12500047 106 18259981561413173487 12507560 40 18341897419797767334 12553582 1 15357694197699444666 12633257 1 18261382330858520096 12670546 177 8502652610313813904 128620 24 13470684854135144653 12892183 10 18265050413249358522 12916754 54 10881404231444368701 13083527 12 17832990825256226447 13224815 77 16988850487740726168 13533116 47 18339642222670543991 13583140 156 18271239529557430594 13675066 3 17821453451976880673 14004511 7 18186805755681356841 14178342 30 18186808010312697883 14289901 80 18200871884923218242 14341114 176 18409171004599989472 14866123 147 16828412736466796810 15375358 24 18342457032292580871 1813 80 16153428333437600846 200 152 17561073709883902021 20279233 1 18410294717940931095 20361792 2 15357694219021489070 204376 136 17203327835962343078 20600515 1 18335149673846684317 20645477 56 18334016073390026889 20645477 70 17917709063685823998 20681677 76 18269832176127803105 21065198 57 18410293618571715136 21065199 12 18410857698048826898 21864079 5 15697733583110877714 22094290 60 10375872982875541873 22854114 59 17989204841346401020 23402539 116 18340477894668343157 23503953 91 18113903770693539101 23557571 272 18268167477111211775 23559900 14 18335712611315558726 26918003 58 18409441488591761912 296302 2 17704354355496114165 351380 180 18271801302790370741 3545911 37 18410857663625947096 4214541 1 18335138708699614657 49207404 50 18341896346145646706 5104073 3 18335977653694641304 58807428 26 18041566832515345339 5924683 9 18339640165587093579 602551 16 17822291323003327042 69090 78 18411695470185471495 7615 1 17314523714785625159 90127 26 17917719002150618444 9709674 26 18411985753829220631 > 373.4 10.31 2.21 1.22 2.63 0.86 0.22 -2.27 -2.7 -1.22 -0.69 -0.27 0.16 1.16 > 780.913 > 211.1 > 2 5 10 $$$$