46944006 -OEChem-04262405333D 69 73 0 0 0 0 0 0 0999 V2000 0.3603 -5.5555 -0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 4.7587 -1.8731 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 0.0627 0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7087 1.0800 0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -1.0282 0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -2.4167 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -4.6039 -0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 4.6578 -0.8624 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 0.0196 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 1.0700 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 -0.0260 1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0377 0.9915 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -0.3388 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1612 1.0582 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.6325 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 0.5553 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -1.1378 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 -1.5600 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -2.0321 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 0.1559 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -0.6402 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -2.3337 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 -0.2663 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 -2.9472 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -3.3133 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8204 1.1544 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 -1.1414 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 2.0348 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 1.6463 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 3.4071 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 3.0186 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8353 3.8989 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 -5.6418 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 4.3256 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 -6.9599 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 4.1219 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 5.5578 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 0.9064 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4813 -0.8581 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0651 0.9104 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 2.0731 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7711 0.0411 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5487 -0.9936 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3585 1.8189 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3055 0.0568 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6620 1.1608 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5110 0.1333 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4894 1.9046 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 -2.3465 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 1.5724 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 -3.0400 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 0.8771 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 0.4014 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -3.5917 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -0.9225 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -4.8028 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 1.6622 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8348 0.9751 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8447 3.4016 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 4.9662 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -7.6800 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -6.8396 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -7.3389 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 3.5969 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 3.4304 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 4.9603 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 6.4138 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 5.9154 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 5.0218 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 2 0 0 0 0 2 34 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 22 2 0 0 0 0 6 27 1 0 0 0 0 7 25 1 0 0 0 0 7 33 1 0 0 0 0 7 56 1 0 0 0 0 8 34 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 16 20 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 46944006 > 1 > 1 64 27 59 46 81 94 57 76 66 84 96 20 95 67 19 77 47 100 89 13 68 26 58 78 61 21 90 73 72 86 14 60 83 35 75 24 45 82 16 93 65 63 80 34 23 22 30 32 38 51 92 41 74 98 52 36 71 25 79 43 39 18 70 29 56 50 87 17 55 48 97 54 37 44 88 91 62 6 85 15 9 28 99 40 49 33 69 42 5 53 11 10 12 3 4 31 8 7 2 > 49 1 -0.57 10 0.37 11 0.27 12 0.27 13 0.1 14 0.27 15 -0.15 16 -0.15 17 0.03 18 -0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.18 22 0.14 23 -0.2 24 -0.15 25 0.15 26 0.05 27 0.08 28 -0.15 29 -0.15 3 -0.84 30 0.09 31 -0.15 32 -0.15 33 0.57 34 0.54 35 0.06 36 0.3 37 0.3 4 -0.81 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.54 8 -0.66 9 0.37 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 7 donor 3 5 6 22 cation 5 5 6 22 23 27 rings 6 13 15 16 17 19 20 rings 6 26 28 29 30 31 32 rings 6 3 4 9 10 11 12 rings 6 5 18 21 22 24 25 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4F0600000001 > 131.2419 > 55.939 > 10483366 6 18190762980484207740 10673678 19 18342460395658058571 11505856 67 17474958004511469798 11763715 3 17761522204225819783 12677640 9 17692526037022039981 12925494 130 18265893743195185673 14117953 113 18410292536509657556 14725015 67 18189887635218516904 14790565 3 17978515557005366803 15082195 135 18195789989957047583 15419008 47 17822008649699359117 15439362 3 18269557312018475008 15448158 71 17976537535851080072 15483637 11 17977381629641884197 19301679 30 17902220119238513394 19319366 153 18131060554549538611 19427546 62 18411981390338048923 1979834 28 18334575767405095973 21133410 38 18199448030567006445 21716022 299 14044361544402833230 22311459 1 18339924814048906611 23559900 14 18411135809839954010 24771750 20 18188787165739466829 255183 451 17698730202975756550 373842 8 18408604760591989393 394071 54 18412830170664874649 397830 11 18041853925783792731 4573279 73 17981877851253425479 5109719 28 18264782111443818705 550186 72 16752687789707703699 60111433 81 17558254690614661505 6058803 2 17468742436048804656 6609424 69 18265040358768413972 > 719.82 16.27 9.43 1.3 47.56 6.83 0.12 -9.39 4.02 -15.8 -4.86 -0.65 -1.51 1.29 > 1570.767 > 394.1 > 2 5 10 $$$$