71759518 -OEChem-05112409293D 84 88 0 1 0 0 0 0 0999 V2000 0.1480 1.0107 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -0.7056 2.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -4.2189 2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 1.1062 -0.6690 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2780 -1.6686 1.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -1.7699 -0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 0.8457 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 -0.6809 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9856 1.3643 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 1.5167 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 -1.3729 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1635 0.6689 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0695 -0.8486 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 0.3818 -1.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1232 1.2827 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 -1.0162 -0.7957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1737 -1.8944 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 1.8638 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 -1.7720 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -2.0499 2.0724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4829 -1.0456 1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 2.0116 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.7945 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 0.3976 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 2.4312 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 1.6645 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 -3.0655 3.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 0.1320 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -0.8106 2.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9947 -1.2339 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 3.6284 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 2.1166 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -3.1936 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 0.9230 -1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 -1.8530 -2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 4.0664 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 3.3132 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7739 0.3187 -2.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 -1.0490 -2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 1.0987 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 -0.9668 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -1.0588 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 2.4456 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0492 1.2040 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 1.2191 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 2.6095 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 -2.4542 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 -1.2136 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 0.9468 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1026 1.0177 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1889 -1.1357 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8911 -1.3162 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 0.2449 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -0.9078 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 2.3378 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 0.9726 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4282 -2.9598 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -1.7227 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 1.6243 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 2.9459 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 1.6449 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -1.9617 -2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -2.7396 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 -1.2271 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -2.5281 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 1.6354 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 2.8765 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 -2.6889 3.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 -3.3804 3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -0.4396 3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 0.0064 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -1.0478 3.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 4.2338 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 1.5369 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7485 -3.7267 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -3.4192 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 -3.5034 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 1.9910 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 -2.9168 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 4.9966 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 3.6549 3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 -4.8496 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4749 0.9247 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3169 -1.4988 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 21 2 0 0 0 0 3 27 1 0 0 0 0 3 82 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 23 1 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 12 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 53 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 27 1 0 0 0 0 20 29 1 0 0 0 0 20 65 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 26 32 2 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 30 1 0 0 0 0 28 34 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 31 73 1 0 0 0 0 32 37 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 38 1 0 0 0 0 34 78 1 0 0 0 0 35 39 1 0 0 0 0 35 79 1 0 0 0 0 36 37 2 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 38 39 2 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 M END > 71759518 > 1 > 1 15 16 9 4 2 3 8 7 11 17 6 10 13 14 12 5 > 38 1 -0.56 10 0.27 14 0.28 15 0.27 17 0.3 18 0.27 2 -0.57 20 0.3 21 0.71 22 0.42 23 -0.24 24 -0.05 25 -0.14 26 0.05 27 0.28 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.26 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 5 -0.66 6 0.05 73 0.15 74 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.4 83 0.15 84 0.15 > 8.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 6 cation 5 6 23 24 28 30 rings 6 25 26 31 32 36 37 rings 6 28 30 34 35 38 39 rings 6 7 8 9 11 12 13 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F69E00000001 > 109.8226 > 50.837 > 11007060 377 18114181947884563204 11115154 58 17489578010097426781 11578080 2 17344919511581970170 12107698 1 18060135457768242932 12160290 23 17317646327661361507 12293681 160 18337101358873019649 12728209 76 16226895613336732972 12788726 201 18200584810089992173 13782708 43 16702014314155901118 13947920 75 18202280278204832405 14068700 675 18131627924061828677 14747281 78 15359087154377934741 15183329 4 18333731304653246878 15361156 5 18195553444986765668 15781502 13 17558249171380542618 19958102 18 18113338596832833702 23559900 14 18268141127413601900 3383291 50 18187936122534107938 3633792 109 18041270007082899724 4015057 19 18267590280952392336 4353968 344 17917991647080452572 45266715 3 18187358814194097558 469060 322 17131570396157235072 508706 21 18201175281829538220 57527573 199 14418401140949123575 57527585 103 17752517448770455563 6009941 240 14129058106475371492 6371009 1 18342737434150298020 > 770.05 15.64 4.13 2.92 33.03 1.53 1.36 0.31 -10.79 -3.96 2.99 -3.27 -1.37 -3.09 > 1642.434 > 426.5 > 2 5 10 $$$$