15993299 -OEChem-05082423573D 49 52 0 0 0 0 0 0 0999 V2000 1.6973 1.3162 -1.9144 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 2.3267 -0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5784 -1.5086 -0.2841 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1260 0.4589 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -1.0512 0.2914 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2037 -3.1629 -0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 1.0690 0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -1.0830 1.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 -0.5748 -0.5272 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9802 -2.3249 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -1.2447 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -2.9834 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -1.9050 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -0.4267 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -0.1358 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -4.2675 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 1.3011 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 0.2141 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -0.9217 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 2.1389 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 0.3342 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -1.9437 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 2.2219 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 3.0796 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 -0.6912 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 -1.8293 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 3.2625 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 4.1200 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 4.2114 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -2.1686 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -3.0107 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 -1.8462 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -0.2718 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -3.9438 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -2.3600 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 -1.2080 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8266 -2.0616 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -1.0770 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 0.4992 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -4.4184 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -5.2037 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -4.1156 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 1.2302 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -2.8400 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 3.0161 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -2.6490 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 3.3334 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 4.8589 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 5.0214 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 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 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 15993299 > 0.8 > 1 5 9 14 4 15 12 8 2 10 11 13 6 3 7 > 36 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.27 14 0.33 15 0.45 16 0.27 17 0.54 18 0.09 19 0.18 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 4 -0.52 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.81 7 -0.24 8 -0.63 9 0.91 > 5.2 > 10 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 6 18 19 21 22 25 26 rings 6 20 23 24 27 28 29 rings 6 5 6 10 11 12 13 rings 6 7 8 15 17 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F409D300000001 > 108.8797 > 50.859 > 10190108 129 17330287572108299635 1100329 8 18194970634598736681 11045515 52 18118410548986936284 11488393 25 18263656202451084898 12107183 9 18128267688353111585 12730499 353 18122352534474693169 12788726 201 17686902709366374666 13004483 165 18196367018692367758 131258 43 18128560205864683822 13140716 1 18114732845953517507 13149001 5 18116416068800403604 13533116 47 18341331197611938641 13540713 4 18041565866385204019 13757389 114 17550973394055240348 138480 1 18411423903872327464 13955234 65 18270120252590418081 140371 6 18413114948186878874 14508225 48 18267024951459949138 15475509 8 18195530286185260849 15927050 60 17692814101301684324 17909252 39 18409736191709106657 1813 80 18059021579242292126 20028762 73 16971128834398150107 20645477 70 18336260249599630659 20771845 65 18202000997396897210 20775438 99 18121483907441719847 21120745 212 17983316841364798772 21304303 282 16978126088153287860 22393880 68 18053674847380125807 23419403 2 17824794906774443996 23557571 272 18193269703269229970 23559900 14 18411129234814391827 24771750 20 17972331869256486492 255183 313 17263300431511880336 3298306 158 18121788485009793220 350125 39 18187353359516845201 376196 1 17828475100440548001 38695281 34 18124877021862208664 4017518 198 18054236698998812788 4280585 95 18262513689605920834 44802255 64 16887550485258716724 460360 51 18336565853734622985 46194498 28 18333446564831569551 495365 180 18126559248429605001 5081480 168 18113606885632387279 59682541 52 18340475760443877359 59755656 215 18187642574087751324 6443956 14 18411700967790992200 6669772 16 17983585388453129444 70251023 43 18409450267615555083 7364860 26 18338797926520833424 7399639 24 18057023728809464570 > 547.02 10.72 5.47 1.26 15.9 2.39 0.06 -8.69 2.87 -9.62 0.26 -0.38 0.25 1 > 1192.942 > 297.8 > 2 5 10 $$$$