53383174 -OEChem-04252408393D 62 67 0 1 0 0 0 0 0999 V2000 -1.4817 -0.5918 1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 0.5726 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 -2.0781 1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -0.6011 -0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 0.1272 -0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -2.4570 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 4.3843 0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 0.3551 -0.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1012 1.7716 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -1.7829 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6832 -0.0852 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 2.3913 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -0.3631 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -2.6909 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 2.4569 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -1.3778 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 3.7167 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -2.0745 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -0.1536 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 1.7244 -1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -3.8742 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 3.7502 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -1.1461 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 0.8745 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -1.4583 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -3.2553 -2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 4.3318 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -4.1566 -2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 2.3637 -2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 3.6690 -2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 0.5979 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8024 -1.7351 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 2.2824 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -2.5812 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -0.1188 2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7322 -0.7069 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -0.4399 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 -1.6410 2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 0.3857 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 2.0596 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 0.8433 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -1.4261 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 0.7265 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -4.5840 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 4.3352 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -3.4719 -3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 5.3542 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 -5.0762 -3.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 1.8496 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 4.1764 -2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1328 1.3864 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0787 -2.7462 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6298 2.9647 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 2.3557 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 2.6421 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -3.5374 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -2.6576 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 -2.4822 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 0.7678 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7181 -0.9224 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 0.1325 3.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -2.2809 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 23 1 0 0 0 0 3 38 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 40 1 0 0 0 0 16 23 1 0 0 0 0 17 27 2 0 0 0 0 18 26 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 29 1 0 0 0 0 20 43 1 0 0 0 0 21 28 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 35 2 0 0 0 0 24 31 1 0 0 0 0 24 33 1 0 0 0 0 25 32 2 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 36 2 0 0 0 0 31 51 1 0 0 0 0 32 36 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > 53383174 > 1 > 4 12 7 23 21 26 11 10 16 25 17 6 19 18 8 24 29 15 9 28 27 3 1 22 20 14 2 5 13 > 54 1 -0.57 10 0.12 11 0.57 13 0.63 14 0.18 15 -0.15 16 0.53 17 0.31 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.05 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.01 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.63 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.5 9 -0.14 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 3 23 35 37 38 rings 6 10 14 18 21 26 28 rings 6 12 17 20 27 29 30 rings 6 19 24 25 31 32 36 rings 6 4 6 10 13 14 16 rings 6 7 9 12 15 17 22 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 032E900600000004 > 142.6024 > 60.968 > 10305334 12 17482532480772686768 10653451 467 18122605194374182353 11297750 10 17551237263692103206 11445158 3 18262224629400136837 12058002 1 18196959719393424699 12422481 6 18341598288121183042 14028597 1 17114363300938266150 140371 6 18268721510870963913 14068700 675 17895189961689693864 14955137 171 18411703218469919230 15324884 4 18052238623517743550 15775530 1 17406827385103774838 15815584 197 18194953054996699711 15927050 60 17836087045816177284 17980427 23 18341037605942187895 18365409 1 17416097677360880487 18393751 57 18340468025176518786 18681886 176 18270415978579892156 19315092 285 15576095600189864240 19319366 153 17755589578616068412 1979834 28 18202568345676819651 20600515 1 17970342612029363741 21133665 82 17755606046544555820 21927370 108 17822839885296088642 23559900 14 18199204909906665927 25019877 29 17631998807061603478 255183 313 17844502514457309106 3411729 13 18042978742356998053 38695281 34 18126306348012421221 394222 165 18190476036990241892 44802255 64 12893644788764981424 474144 1 18336830921403311124 484985 159 15509650875340748418 5104073 3 18188225294613932841 7399639 24 17984971610184867234 > 744.49 11.41 5.83 2.81 15.44 2.75 0.37 -3.06 -10.3 -4.25 4.24 -4.44 -1.55 -2.41 > 1679.909 > 386.7 > 2 5 10 $$$$