16187772 -OEChem-04182405123D 51 53 0 0 0 0 0 0 0999 V2000 -3.4356 -0.4404 -1.5069 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -2.2994 0.7120 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 2.2435 1.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -1.7512 -2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 0.5849 -2.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 -1.4903 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 0.2026 -1.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 1.1773 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -0.1773 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 2.1175 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -0.7771 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 1.4812 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 1.8099 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7466 0.9805 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 0.9326 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 -0.7427 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -0.0276 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 1.0867 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8807 0.0269 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -0.8434 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 0.2709 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -0.6941 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 -0.6787 2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 -1.9555 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 1.4195 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -2.4563 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -0.9237 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.0473 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 2.3797 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 3.0679 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -1.6872 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -1.0522 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 1.3067 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 2.1812 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 1.9808 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 2.8080 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 0.5775 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.2787 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 2.6838 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -0.1467 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 1.8501 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -1.5702 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 0.3959 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 -0.2765 2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 -2.7029 2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 1.4565 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 2.0684 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 1.8450 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6781 -3.0006 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0526 -3.1924 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2087 -1.9792 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 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 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 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 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 16187772 > 0.8 > 1 153 45 99 183 195 179 89 110 174 52 170 177 70 24 22 169 187 106 141 192 164 117 43 55 198 135 165 42 104 107 4 121 188 80 83 161 182 74 23 78 123 112 176 54 128 116 190 149 34 171 8 197 111 94 105 95 75 180 48 17 191 96 131 150 196 32 51 148 20 62 185 125 163 103 36 172 167 138 6 115 186 118 71 81 152 122 189 200 37 194 101 173 145 132 64 133 57 168 166 91 151 26 127 143 35 87 76 50 155 84 93 157 156 40 137 2 159 181 124 16 184 175 25 41 114 18 31 160 142 53 82 27 109 63 139 102 30 144 134 3 67 98 11 97 5 108 58 136 60 9 193 14 140 120 49 47 59 68 7 178 21 44 65 79 13 92 130 154 46 86 56 100 69 19 12 73 88 10 33 72 39 119 77 126 66 162 28 147 61 29 146 158 113 199 85 15 38 90 129 > 30 1 1.5 11 0.36 12 0.36 13 0.14 14 0.28 15 -0.14 16 -0.02 17 -0.15 18 -0.15 19 -0.18 2 -0.08 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.11 25 0.18 26 0.28 3 -0.68 39 0.4 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.36 7 -0.85 > 7.2 > 8 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 2 16 19 23 24 rings 6 15 17 18 20 21 22 rings 6 7 8 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F7017C00000001 > 73.7411 > 40.614 > 10291535 26 13038912131851396811 10498660 4 9223231862661361742 10928967 22 17168697669468956939 11089746 13 11671795849010517900 11135609 12 18409736132465871998 11315621 246 15502663723406010915 11393246 34 18114462344650610643 11545043 162 17821722853663346429 11796584 16 17604137160653592066 11961588 58 8142078741869043268 12403259 118 14476955722616883584 12422481 6 18060144210594503286 12596602 18 15051727608091540918 12616971 3 18202002148669691076 12633257 1 17561367326263763917 12760667 363 18342172233333098982 13103583 49 17275385438674542774 13690498 29 16370724842378894159 13782708 43 17894916273251697147 13911987 19 7997971250263708137 13914758 101 18201999933363274045 14251732 14 15430040971685231706 14251751 18 18113621196574394330 14251757 5 13768507425562325529 14251758 9 17703518722094986020 14251764 30 18187370964386980931 14251764 38 13254795767607343427 14420673 8 18187373112292667587 14466204 15 16630529531184521537 14528608 73 12468352462152771342 14739800 52 13470412102295508926 14767858 380 13190345677368092154 14856354 85 17531256037012670151 14951699 99 14836124394686447314 15183329 4 14273455886118967794 15348495 7 18272090542914725450 15463212 79 11743847928685309133 15788980 27 18202002152975337653 15799311 1 17022914410257502130 16991981 162 12614402795337673495 17780758 139 18409169917957387433 17844677 252 17313101977341841949 17980427 23 14189579650141981369 1813 80 18335988639788831252 193927 3 18334012787776748020 20511986 3 14261072017577166621 21033648 29 16916246394313008193 21150785 3 12035741911364807194 21315759 148 18189904295185843481 21315763 191 17967541168049710837 21403212 168 18271814476356725651 22122407 14 14045446895739997274 22393880 68 15357963595011893413 22950370 63 17895202142037590261 2303208 19 17967813855776554410 23522609 53 17388010549154099764 23559900 14 18114452444486996092 25122255 55 18187651275881312754 2838139 119 11314305023764861014 341906 21 13614250316287654456 392239 28 17203605974034210218 465052 167 18261122884827144454 497634 4 12396298149986841791 5104073 3 17346031285520789138 7226269 152 16486981691039948681 7495541 125 17458627860500640660 7918774 8 18259990383376265354 8863177 126 18114187487927956658 9849439 229 13324646565090017075 9981440 41 14261367851315370015 999808 66 18337110073615429222 > 514.31 15.55 2.35 1.94 10.81 0.56 -0.03 9.98 -3.27 0 -0.38 -1.87 0.15 1.34 > 1063.228 > 296 > 2 5 10 $$$$