71542892 -OEChem-04262405453D 43 46 0 0 0 0 0 0 0999 V2000 -5.2897 0.5433 -1.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 3.3161 0.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.6708 0.6728 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 1.3469 0.7788 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 1.5042 -0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 -2.6055 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -1.5375 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -1.9439 1.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 -0.9675 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -0.3726 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 0.0614 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 -0.6410 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 0.4897 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 -0.5688 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 0.2387 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 0.7961 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 0.2174 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -1.9131 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 1.9989 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 -0.3787 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -2.4834 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -1.7150 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4098 1.4448 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 3.8401 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -3.2370 2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -3.2566 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -0.9156 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -2.0370 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 -1.4073 2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1642 -2.7195 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -1.0866 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 0.9459 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.4785 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -2.5359 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 0.2011 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 -3.5202 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1334 -2.1520 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4791 1.5751 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 1.0289 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 2.4333 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 4.8869 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 3.3069 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 3.8126 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 19 1 0 0 0 0 5 17 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 71542892 > 0.6 > 2 3 11 9 10 12 6 1 5 7 8 4 > 29 1 -0.36 10 0.1 11 0.41 12 -0.15 13 -0.15 15 0.08 16 -0.15 17 0.31 18 -0.15 19 0.7 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.62 7 0.37 8 0.14 9 -0.14 > 3.8 > 7 1 1 acceptor 3 3 4 11 cation 3 4 5 19 cation 6 14 17 18 20 21 22 rings 6 3 6 7 8 9 10 rings 6 4 5 11 14 17 19 rings 6 9 10 12 13 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0443A86C00000002 > 100.3491 > 35.718 > 10165383 225 17189286192239950200 10498660 4 17458344113644252389 11582403 64 17328806392094580056 11796584 16 17603873278422842610 12236239 1 16415485926143297542 12403259 415 18186525414807997553 12553582 1 18057629623745148462 12623949 98 17622482683825758695 12788726 201 18051984610656771258 13134695 92 18201447973582602660 13294875 104 18041824165201200034 13544592 145 18333455330669987719 13911987 19 18198084593689124870 13944108 23 17324067145509356109 13965767 371 15502363539409145822 14341114 328 13551483544397408045 14863182 85 14764349327496780412 15806764 133 18261971733367941057 1813 80 17273999964161509332 18186145 218 18260556610284186619 18915476 22 18127702727806037760 200 152 17703800184234585698 20626108 58 15984811632479853133 20645477 70 18202292415471129358 20832881 197 18266177227878655465 21033648 29 18040714779792100757 21792961 116 18262540121399156678 221357 26 18341327787007563933 22182313 1 18116157838671917603 22289505 5 18339636750697586644 22393880 68 18261381248896260391 23175994 123 18270701791151889362 23526113 38 18410296882710203250 23536364 44 17977105660722582852 23557571 272 17896330296781196779 23559900 14 18113909243194115342 238 59 18201435951573352814 3380486 77 17895755063811977538 495365 180 18129370665280880384 5161694 15 18334584541933428966 59025328 239 17560512885591165340 5969126 39 17915186707272097678 6049 1 18190197851731386635 633830 44 18335687331275159117 6438718 38 17270068020191363024 7399639 24 17619355749880204434 7471813 234 17203331091663812432 77492 1 16414937308384973210 7808743 9 17313107483494904133 9658208 31 18040154024735480747 9709674 26 18336833116305841563 9981440 41 17409624972044793928 > 467.23 9.16 3.28 1.97 6.25 2.34 -0.11 0.66 6.83 -2.33 -1.91 0.96 -0.32 3.55 > 1030.319 > 249 > 2 5 10 $$$$