5311501 -OEChem-05062400503D 58 63 0 1 0 0 0 0 0999 V2000 2.5401 2.5769 0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -1.5229 0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -2.0853 -1.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 0.2552 -0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -0.3757 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 0.3416 -0.7256 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3707 -0.4698 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 1.2666 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 1.8434 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 -0.6876 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 0.9673 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -0.2759 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 2.3993 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -0.9099 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 -1.0907 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.8938 -1.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -0.8129 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 -0.9883 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 1.8820 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 3.2858 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -1.0092 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 3.0313 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 -0.4980 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 -0.8348 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 0.3177 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -0.3131 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -1.6662 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1809 0.8310 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8255 0.5185 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 -0.6380 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -1.9788 2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -1.4656 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -0.0312 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -1.5173 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.0905 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 1.9687 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 2.3574 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -0.3421 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -1.9573 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -2.1480 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -0.6575 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -2.7976 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -1.8926 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -1.9795 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -1.2664 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 0.2297 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2205 0.0487 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -1.5699 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.7479 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 4.1803 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 3.7377 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 0.5662 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -2.0899 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 1.4755 -2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8150 0.9312 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8337 -0.2481 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -2.6232 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 -1.7093 3.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 20 2 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 5311501 > 0.8 > 1 22 25 24 18 17 27 28 19 20 7 16 13 3 23 11 26 4 21 2 14 10 12 5 9 15 6 8 > 39 1 -0.36 10 -0.33 12 -0.09 13 0.08 14 0.27 15 0.27 16 0.18 17 0.28 18 0.28 19 -0.15 2 -0.56 20 -0.15 21 0.57 22 -0.15 23 0.09 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 0.05 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.26 7 0.27 8 -0.15 9 0.28 > 5.8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 4 8 10 11 12 rings 6 1 4 6 8 9 13 rings 6 2 5 14 15 17 18 rings 6 23 24 25 26 28 29 rings 6 24 26 27 30 31 32 rings 6 8 11 13 19 20 22 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00510C0D00000001 > 97.1099 > 56.092 > 10319926 262 17821721758636628785 10369192 42 17174061220281201500 11456790 92 18340782498655580889 11524674 6 18408038516024144507 11545043 162 17821727264916467069 11640471 11 16199335169365385075 117089 54 15359979086237014371 11796584 16 17676202446703926714 12422481 6 17846789485399030288 12553582 1 18131082548945179885 12633257 1 18059296560201811421 12760667 363 18412540994316079112 12788726 201 18266730294954210008 13140716 1 17986950941304056447 13383668 90 15357973400512829930 13540713 5 17771900807722593461 13583140 156 18189330333368667773 13782708 43 18042410291125613571 14739800 52 14620518869809258306 14790565 3 17333923652703168608 14840074 17 18060700580795469294 14856354 85 17313106332691945807 15183329 4 12540693717722599136 15230672 131 16951394443167443290 15352257 5 17167863067123924562 16112460 7 17703790374798210088 17980427 23 16128657483236081537 20511986 3 16414926245218936915 20739085 24 18128271149368991529 21796203 349 18056507112008392328 21814621 53 17603860118025713204 22182313 1 17844258332201270468 23516275 137 15938380222564422649 23559900 14 17894627097308817333 23569914 2 13251958812643520002 23569943 247 17487341439368284310 2838139 119 12967126094982810474 335352 9 18201430385353974613 3383291 50 18341608222676262403 392239 28 16702302338768048816 394071 54 18060414755712908232 4098825 35 17167867491151041124 42626532 9 17603876645397679889 5104073 3 17916022549929176515 513202 73 18056489357051491942 5171179 24 17199403485568541583 5265222 85 17459202905182551406 57527293 21 18045803410153046383 6009941 240 17895187753976120685 6058803 2 17556013933450841941 7226269 152 18409443657307425805 8863177 126 17968382367438603818 9896288 288 18054793875930216648 > 630.97 16.2 2.74 2.11 17.6 1.99 0.27 -9.47 5.2 0.15 1.17 -2.05 -1.12 1.24 > 1419.335 > 332.4 > 2 5 10 $$$$