60192435 -OEChem-04242422313D 78 83 0 1 0 0 0 0 0999 V2000 -2.0147 -3.6420 0.7571 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 3.6944 -2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 -3.6035 2.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -4.8969 0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7616 -1.3900 1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 2.8363 2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 2.0613 -0.6601 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7066 -2.5764 0.4547 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 1.6104 -0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -0.3962 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 0.6762 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 -1.7419 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -0.5964 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 0.1115 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 2.4888 -1.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8708 1.4225 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -2.3815 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -1.2915 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -0.5120 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 2.9866 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 0.4472 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1244 2.8210 -2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1457 -1.7889 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1402 0.1847 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 2.9469 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 -2.8049 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4823 -2.0652 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4644 -1.0922 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 3.2349 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 2.6218 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -1.8514 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -3.0948 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 3.1981 1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 2.5850 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 -1.1881 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -2.4314 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 2.8732 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 -1.4781 -1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7210 -0.3503 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 -0.7688 -2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 3.1418 3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 0.4484 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 0.5907 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -2.4615 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -1.6025 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 0.3649 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -1.2065 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 3.3836 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -1.7516 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -3.3491 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -1.4830 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -0.6394 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 2.4780 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.8025 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 4.0221 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 3.3518 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 1.9263 -3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -2.5648 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 0.9868 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 -3.0538 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 3.8883 -3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 3.4941 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 2.3925 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -1.6068 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -3.8323 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 3.4331 2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 2.3302 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.4481 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 -2.6668 -3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 -0.0454 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5271 0.4967 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6968 -0.7598 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3563 -1.3152 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5529 0.2472 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 -0.6772 -3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 3.0650 4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5392 4.1712 3.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 2.4124 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 61 1 0 0 0 0 5 28 1 0 0 0 0 5 39 1 0 0 0 0 6 37 1 0 0 0 0 6 41 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 17 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 2 0 0 0 0 23 58 1 0 0 0 0 24 28 2 0 0 0 0 24 59 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 30 34 2 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 32 36 2 0 0 0 0 32 65 1 0 0 0 0 33 37 2 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 34 67 1 0 0 0 0 35 38 2 0 0 0 0 35 68 1 0 0 0 0 36 38 1 0 0 0 0 36 69 1 0 0 0 0 38 40 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 60192435 > 1 > 1 100 9 42 10 84 52 91 53 61 98 95 45 8 97 87 35 75 81 44 47 90 31 46 73 68 58 92 23 40 94 2 67 80 96 12 60 38 69 33 77 86 27 62 56 18 24 37 29 16 20 22 93 64 88 15 43 70 54 63 76 74 89 26 55 25 32 78 71 34 99 65 28 19 14 4 36 11 66 51 13 82 72 49 57 39 50 79 59 7 85 48 21 83 41 30 6 17 5 3 > 51 1 1.45 10 0.18 11 0.27 14 -0.18 15 0.45 16 -0.33 17 0.36 18 0.36 2 -0.68 20 0.41 21 -0.15 22 0.28 23 -0.15 24 -0.15 25 -0.14 26 -0.01 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.14 39 0.28 4 -0.65 40 0.14 41 0.28 5 -0.36 53 0.27 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 8 -0.85 9 0.03 > 8.6 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 1 9 donor 5 9 14 16 19 21 rings 6 19 21 23 24 27 28 rings 6 25 29 30 33 34 37 rings 6 26 31 32 35 36 38 rings 6 7 10 11 14 15 16 rings 6 8 10 12 13 17 18 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039676B300000001 > 114.8224 > 76.317 > 10815517 723 18337110068597203988 11007060 377 18113612374848672844 11456790 92 18263933293084435571 12218070 45 18411415099257974794 12608794 3 18114759161128579241 12788726 201 18127706021988263109 12977781 61 17059509421731755788 13540713 5 18262533605464432580 140371 6 18335704970284383014 14068700 675 18059845225822227013 14279260 333 18338500968266532078 15021287 119 17749113270771687596 15264996 142 18187655690875364067 15297060 5 18200870669890481841 15420108 30 18049718512348526433 16087824 20 18188195516962156349 16112460 7 18267869380864162921 20642791 13 18342173332823933262 20764821 26 18265920006772319277 20775438 99 16615006901583028583 21133410 38 18057324981999510707 21236236 1 18411695461279025614 23559900 14 18044365257048546666 255183 313 18264493888567012224 3493558 16 17897163743822159861 4144715 1 17534061045272411698 4403749 210 18117554033798414152 46939830 39 17530957037936689349 6376802 137 18060133275892857665 6700243 42 17199419175658554399 > 803.32 15.84 5.91 2.3 23.59 0.13 0.42 -3.74 3.37 -7.74 0.81 -2.96 1.75 -5.56 > 1739.292 > 444.5 > 2 5 10 $$$$