5895336 -OEChem-04192411163D 49 52 0 0 0 0 0 0 0999 V2000 4.3716 -0.4676 1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 -1.6725 -0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -1.7308 1.2538 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -0.6416 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 3.9593 -0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 1.2280 -0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3478 -0.2239 0.6325 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -0.8894 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -2.3141 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -1.0294 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -1.9276 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 -1.8427 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -3.1814 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 -0.3639 2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -0.0764 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -2.3781 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -2.6610 -2.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -3.3479 -2.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 1.3452 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 1.8627 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 2.0719 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 3.1824 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4634 3.3823 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 0.1558 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 1.9716 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 0.5645 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 1.6856 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 3.1651 -1.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7271 0.1738 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 -1.3068 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -3.7012 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 0.6466 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -0.9154 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -0.2872 3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -3.2832 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -2.8246 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -4.0031 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 1.3167 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 1.6841 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -0.3264 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 3.6649 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 4.0232 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1236 2.3009 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 4.0785 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 3.2600 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 3.0800 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 -0.7319 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1379 0.9732 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4182 -0.0267 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 24 1 0 0 0 0 4 40 1 0 0 0 0 5 22 2 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 2 0 0 0 0 7 24 2 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 5895336 > 0.8 > 1 14 25 31 33 26 23 40 2 36 19 24 37 13 17 39 16 12 27 5 35 30 9 18 32 15 38 20 11 28 34 10 3 4 21 22 29 6 8 7 > 40 1 -0.57 10 -0.18 11 -0.09 12 -0.18 13 -0.11 14 0.18 15 0.57 16 0.48 17 -0.15 18 -0.15 19 0.09 2 0.33 20 -0.15 21 -0.15 22 0.16 23 0.16 24 0.72 25 0.17 26 0.17 27 -0.15 28 0.14 29 0.14 3 -0.49 30 0.15 31 0.15 35 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.24 9 -0.2 > 5 > 11 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 4 6 7 24 cation 5 2 8 9 10 11 rings 6 2 9 12 13 17 18 rings 6 5 19 20 21 22 23 rings 6 6 7 24 25 26 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0059F4A800000001 > 96.5642 > 55.923 > 10871710 139 17329433255698614668 11221954 11 18335144236211611722 11421498 54 17703509900317063257 12539773 59 14448881127699815760 13402501 40 18333166176424023321 13761468 95 17473870510678058612 14289585 56 16683474018186917977 14294032 229 17842001284017007907 15961568 22 18260550078061234485 17980427 26 17823960407793619978 19309040 13 17917168147141997145 21033648 29 16009288969059433303 21197605 99 18263648536119142323 21716022 299 16342594833445743814 21860390 5 18196645203333246444 22149856 69 17846512435273077811 23227448 37 18408320017038865791 25223398 141 17701514415477447415 26353 1 17267812878866890678 2838139 119 18335694000974390400 34797466 226 18341048520308194061 394071 54 18336831880088892589 44802255 64 17837795661564103812 46194498 28 18271251521502033031 5081480 168 17770802120849935389 5951187 136 17975681810819729453 6608658 132 17328592129308790676 6823239 73 18192713332620020181 9862522 239 18124597749987358344 > 561.05 11.19 4.8 2.11 16.82 1.68 0.23 9.92 -0.59 -4.43 3 -0.69 -1.62 2.39 > 1237.92 > 301.4 > 2 5 10 $$$$