3523871 -OEChem-04192408013D 47 50 0 0 0 0 0 0 0999 V2000 1.6816 3.6332 0.5688 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 -1.4180 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4073 -0.0773 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.0433 0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 0.9147 0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 0.6473 0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 2.2315 0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -1.2843 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 -1.6265 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -1.9714 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -3.1373 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -3.4805 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -3.8154 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 0.2186 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 2.2820 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.5678 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 3.0428 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 1.1294 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 0.0497 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 1.8047 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -0.3597 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 1.3953 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 0.3132 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -2.0506 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7717 -1.0523 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 -1.6737 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 -1.1874 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -1.1996 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -1.5758 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -1.7745 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -3.5599 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 -3.3478 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 -3.9309 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -3.9227 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -3.4956 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -4.9010 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 3.1857 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 3.6578 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.4327 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 2.6370 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 1.9214 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -1.3711 2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 -2.4984 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -2.8719 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 -0.6694 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 -1.2652 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 -1.9801 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 16 2 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 26 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 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 3523871 > 0.8 > 18 7 23 14 3 24 16 25 37 9 26 13 39 4 5 15 40 19 32 22 8 21 6 2 27 10 28 31 33 36 1 29 38 11 17 12 34 35 30 20 > 23 1 -0.29 14 0.01 15 0.24 16 0.3 17 0.29 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 3 -0.36 39 0.15 4 0.51 40 0.15 41 0.15 5 -0.34 6 -0.65 7 -0.34 8 0.18 > 5.6 > 9 1 2 acceptor 1 3 acceptor 1 6 acceptor 3 4 5 14 cation 3 4 7 15 cation 5 4 5 7 14 15 rings 6 1 4 6 15 16 17 rings 6 18 19 20 21 22 23 rings 6 8 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0035C51F00000012 > 74.433 > 48.305 > 10366900 7 18335709346560008853 108634 29 18186807962857178219 11421498 54 17203616973529916648 114674 6 18408609149462490362 11488393 25 18058187046292256414 12107183 9 17769385920357507449 12363563 72 18053948355129452086 12553582 1 17907030477776118274 12596602 18 16486971847101512785 12788726 201 17617391579857776594 13140716 1 18124866005034172344 13150687 139 18044394922952495060 13402501 40 18333733549897808474 13533116 47 18272654541605168201 1361 2 18341325665499545271 13617811 41 16950283988917148949 14251757 17 18187643557735073465 14659021 117 16682033636706716558 14848160 33 18268702810150762894 14863182 85 18410016563417500444 15003188 105 18188766141584947562 15635459 17 18409452457600684026 17138139 8 16984035885642882327 19930381 70 18339637820381832807 20600515 1 17324885224798513656 20645477 70 18341890783756790668 21133410 32 16522501363111652114 21197605 99 17979358886840807235 21279426 13 18118115871771667461 21285901 2 17894901915455432837 21315764 371 17130976719438163131 22182313 1 17895201047596481219 23184049 29 17906171755179309156 23559900 14 18114741667474172445 33824 294 18411978079038777388 463206 1 18269832176550004423 5309563 4 18341892944341761284 59755656 215 18260826007765381428 6433294 58 18408601435611555835 81228 2 17405988458043031144 9709674 26 18335985285598200875 9777508 108 17262709384141293192 > 486.68 9.5 4.67 1.37 10.61 0.81 0.13 2.29 -1.29 -5.03 0 0.55 1.15 1.69 > 1032.353 > 274.7 > 2 5 10 $$$$