11949646 -OEChem-04232417163D 58 61 0 1 0 0 0 0 0999 V2000 -0.7423 4.3515 0.8154 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 0.1767 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -3.7588 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 -1.6573 1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -3.0912 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 0.9816 -1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0788 -2.7764 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1636 -0.7353 -0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.5168 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7579 -1.4326 0.7820 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8203 -2.1743 -0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3944 -0.0357 0.8445 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3523 -0.7497 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3507 1.0641 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -0.3457 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 1.1671 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 1.9703 1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 2.1790 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -0.8929 0.5717 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4273 2.2572 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 2.9821 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 3.0865 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0794 -0.4197 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 -2.3707 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8404 -1.6036 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 1.4541 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 -0.0141 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 2.0581 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.1344 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 1.3178 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -0.6057 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -2.6793 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -1.5277 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -2.2922 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 0.0592 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 -0.6499 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 -0.3674 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1366 -0.9944 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -3.9539 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -1.5922 2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 0.4696 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -2.9869 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 1.9017 2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -0.4008 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 3.2956 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 1.9031 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 3.6814 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 0.4987 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3595 -0.2701 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 1.5479 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 -2.9867 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 -2.5567 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8467 -1.6927 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9215 -1.5426 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 3.1011 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -0.3360 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 1.7966 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 -1.6430 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 39 1 0 0 0 0 4 10 1 0 0 0 0 4 40 1 0 0 0 0 5 11 1 0 0 0 0 5 42 1 0 0 0 0 6 15 1 0 0 0 0 6 50 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 11949646 > 1 > 1 96 203 12 119 92 114 29 15 70 77 81 235 89 192 188 132 84 223 50 146 156 136 91 32 100 113 230 18 74 151 228 95 123 40 57 60 216 68 234 66 106 189 201 36 107 215 184 16 45 73 71 137 221 193 205 39 116 46 160 187 173 178 232 182 51 55 227 59 6 194 147 61 2 159 222 117 115 56 220 211 7 209 154 48 179 93 180 145 226 78 34 11 185 26 141 206 19 131 212 75 200 54 28 10 67 118 130 158 162 175 142 112 172 38 43 231 35 85 58 213 37 214 83 181 195 177 170 21 62 14 168 202 171 225 90 42 165 49 219 218 163 41 207 94 183 111 210 27 72 5 101 152 149 13 104 20 169 97 105 4 8 17 144 233 138 25 109 186 125 110 164 135 208 103 98 88 190 198 153 217 76 3 133 134 24 69 224 31 139 82 140 197 196 65 64 47 87 86 23 161 80 30 129 53 122 128 199 44 229 166 174 143 121 157 63 33 150 79 108 191 52 167 127 99 148 124 22 9 204 102 176 155 120 126 > 41 1 -0.18 10 0.28 11 0.28 12 0.42 13 0.28 14 -0.14 15 0.28 16 -0.15 17 -0.15 18 -0.14 19 0.28 2 -0.56 20 0.29 21 -0.15 22 0.18 24 0.28 25 0.28 26 -0.14 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.15 47 0.15 5 -0.68 50 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.68 7 -0.56 8 -0.36 9 0.28 > 8.2 > 15 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 5 7 19 23 24 25 rings 6 14 16 17 18 21 22 rings 6 2 9 10 11 12 13 rings 6 26 27 28 29 30 31 rings > 31 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 00B6564E00000001 > 96.3483 > 76.141 > 10076449 9 18342746230290415836 10169797 241 18336253635281488938 10692045 39 15841563980679951589 10794284 68 17415592907018944656 10928967 22 18199449022483028766 117089 54 18126853698481989646 11991303 11 17829321390014948461 12107183 9 18271254842213580977 12553582 1 18058426760890043004 12633257 1 17131828811443912541 12788726 201 17987235526396622000 13103583 49 17917436380533925145 13383661 66 18199198299583290566 13533116 47 18339359799028099217 1361 87 17459197433968957227 13673619 4 18411135848631712365 13690498 29 18335134267962244765 13726171 33 17631739249704314016 14251764 30 18410012113493420419 14289278 72 16486981747149044983 14363568 33 18272923960207998976 15320295 40 14418127448927939636 15350500 185 12613041647212623814 15537594 2 18272362079685396374 15721738 202 18040721380803212340 16991981 162 15721902880098201605 17909252 39 18199179599770009234 18608769 82 18261391208266276915 19319366 153 18334285462572094110 20737093 193 14425506456040726159 20775530 9 18337938031081272463 21403212 168 8502382101243581044 21591331 117 18131354098669083756 21774942 28 10737546328973907439 22950370 63 18270677572084709852 23559900 14 18041274461512481653 25269216 80 16081369662064228471 2748736 6 9295288335496904743 2838139 119 10159694673365707961 3117164 225 18271524321130037167 3388396 114 12613028340971885190 3737641 26 18340760481714418656 4058900 60 17115220365984452869 437795 51 18339363088735833260 437815 12 18336271219056881251 439807 62 18260547784094920103 44880168 125 16773513274777486526 46194498 28 17822286928988312268 474113 269 18201429342916722255 4756326 101 13840545250546025166 54039377 194 18270681944947467310 56633871 153 18272364322122613319 57527585 21 16156559656986633484 57724786 102 14764049212467207274 57816373 69 18201719591889282191 5912855 24 18126854798372808264 6327066 14 8430300347428693026 6371009 1 8070032168248205670 86090 222 17749943479639736539 8863177 126 18410571820983988099 > 598.75 18.01 4.44 1.62 17.11 1.13 -0.09 -18.73 1.06 -1.5 -1.6 -0.59 0.54 1.37 > 1275.344 > 333.1 > 2 5 10 $$$$