2336829 -OEChem-05221306403D 53 56 0 0 0 0 0 0 0999 V2000 -2.7931 -2.0718 -0.7363 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 3.0798 0.8619 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 1.6147 -0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -2.2634 -2.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 -3.0637 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 0.8799 -1.3083 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -1.7600 -0.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2369 0.0434 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 0.4707 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 1.7726 -2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 0.9097 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 0.0385 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.4193 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -1.2382 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 -1.2423 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 1.7612 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 -1.7100 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -2.1176 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 1.0479 -3.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 0.0076 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.5365 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -2.0384 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -0.5196 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 2.1687 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 1.2935 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -0.2636 3.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -1.5511 2.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 0.4403 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.2988 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 1.6634 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 0.9242 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5901 1.9054 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 2.6683 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 2.0824 -2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -1.5771 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 2.4792 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -2.4105 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -1.3816 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -3.1176 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 0.1823 -3.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 0.6919 -3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 1.7190 -4.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -0.6597 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 1.5419 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 -3.0509 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4223 3.1698 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 1.6113 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 0.1165 4.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -2.1755 3.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 0.2751 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -1.0493 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 2.4286 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 1.1129 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 32 1 0 0 0 0 3 11 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 22 2 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 24 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 M END > 2336829 > 1 > 1 85 75 86 106 55 61 103 60 111 19 59 40 76 74 77 29 36 33 109 112 17 104 51 83 54 90 16 102 43 65 99 113 70 3 80 30 73 57 10 34 4 35 79 31 48 62 81 108 67 88 105 26 110 56 66 71 27 97 58 69 107 84 39 2 101 96 21 12 42 94 45 95 93 24 28 98 91 92 50 68 32 100 47 63 9 8 72 41 18 52 7 11 13 64 15 14 23 46 20 25 22 44 53 49 78 37 82 38 87 89 5 6 > 45 1 1.45 10 0.3 11 0.54 12 0.09 14 0.2 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 35 0.15 36 0.15 37 0.15 38 0.42 39 0.15 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.48 7 -0.76 8 0.12 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 12 14 21 22 26 27 rings 6 23 28 29 30 31 32 rings 6 8 9 13 15 17 18 rings 6 9 13 16 20 24 25 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0023A83D00000001 > 110.6524 > 40.642 > 10032420 55 16915359212224244054 10906281 52 17895206532169426244 11370993 70 18273210911188838998 11578080 2 18130521819553199480 12422481 6 17605818249492083088 12633257 1 17822837797794893512 12788726 201 16588023477428960076 131258 38 14643655064722647395 13165053 137 15317435974269952849 13583140 156 17560792294598883328 13911987 19 15267059289358431112 14068700 675 16483879792766575534 14251751 93 18260552229871303283 14787075 74 16556213699599106362 14955137 171 16009026177158902784 15484559 13 15182961742596293353 17349148 13 18040719229103464748 17980427 23 18116432729469226980 20511986 3 17489292071758177706 20600515 1 17531529879690519492 20691752 17 17531237353599172302 20715895 44 17916307130114254257 21987440 362 17834117437806640549 23559900 14 17703235018700558102 3493558 16 18273495688932720680 404807 14 16836306186150887342 5283173 99 18273213092884324656 7226269 152 18114179726911704432 9981440 41 17325494796268894189 > 627.55 10.57 2.86 2.75 1.58 0.34 -0.5 0.51 4.23 -0.58 -0.11 -0.87 -0.05 -1.01 > 1367.504 > 345.8 > 2 5 10 $$$$