157277 -OEChem-12061804023D 65 69 0 1 0 0 0 0 0999 V2000 -0.2390 1.0435 2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 1.6516 2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8337 3.0883 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 0.0107 -3.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 -3.5234 -1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -3.8545 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 1.0369 -1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -0.9735 1.0349 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9383 -0.7959 -0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2575 0.7019 -0.7774 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8101 0.0583 2.0751 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0871 1.4661 0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1183 0.7361 1.6835 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1960 -0.6370 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 0.2816 2.2487 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5081 1.9558 -0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4258 -2.4009 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 -1.7056 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 1.0041 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -0.8594 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 1.4888 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 0.7690 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 -0.0448 0.9796 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5238 2.4217 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 1.8693 -2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.9391 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -1.7715 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 -3.1445 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 0.5546 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 1.4620 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 0.3256 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 1.7257 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -4.8798 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -1.1545 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 -0.4139 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 2.3983 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -0.0379 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -0.2653 3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -3.1836 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -2.5789 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -2.4598 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -1.4416 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -1.6521 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 1.9250 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 1.3004 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 2.4546 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 0.9368 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 1.7208 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 -0.7102 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 3.2016 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 2.1750 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 2.0254 2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 0.6821 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 0.0255 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 1.3694 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -2.4525 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -1.2038 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -2.3918 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 3.8002 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 1.8789 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4536 -0.2818 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 2.3476 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -4.9789 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -5.1618 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -5.5445 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 16 1 0 0 0 0 3 59 1 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 28 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 28 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 157277 > 0.8 > 3 6 2 5 1 4 > 34 1 -0.56 10 0.06 11 0.28 13 0.28 14 -0.28 15 0.42 16 0.42 18 0.06 2 -0.68 20 -0.28 22 0.49 23 0.32 24 -0.29 25 -0.14 27 0.14 28 0.66 29 -0.18 3 -0.68 30 -0.15 31 -0.01 32 -0.01 33 0.28 4 -0.57 5 -0.43 50 0.15 51 0.15 52 0.4 59 0.4 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.28 8 0.14 > 5.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 1 8 11 14 15 rings 5 14 15 19 20 23 rings 5 7 29 30 31 32 rings 6 10 12 16 22 24 25 rings 6 8 9 10 11 12 13 rings > 33 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0002665D00000003 > 140.6915 > 66.481 > 10764073 3 16444166661352627832 11069576 57 17844240736105692399 11578080 2 18123751950636602240 12160290 23 17546762655352164002 12166972 35 18126565609666729399 12422481 6 17822834425765290576 12633257 1 14490464339703633601 12788726 201 16702032920407953953 133893 2 18192453886451430227 13642711 20 18057866108612814689 14068700 675 17627513735654362382 15163728 17 17968388938690892221 15219462 58 18059860536926937689 15324115 91 18342738499117167943 15475509 35 11599714113198919717 17492 54 16127817512171594448 17899979 19 18189343373343734846 17909252 39 18191311476959366021 17980427 23 17751052890397099528 20715895 44 16951667118584521141 21033648 29 18194114346990077480 21304303 282 17981027923810849510 21756936 100 16230294289751453268 22149856 69 18188503402652943825 22393880 68 17845928649620400151 22907989 373 17473574784719225990 23419403 2 17834924531181008090 23559900 14 18339075982888309771 25222932 49 17129547350865662799 25223398 141 18194958771756237347 35225 105 17769933803312251614 376196 1 17895481443655678769 38695281 34 18411134753399181950 4017518 198 18343591750965437590 404807 78 18050276266420979727 4093350 32 18336260129815566773 44802255 64 17683844203631733668 46194498 28 18263360292511486783 469060 322 17758419726379079427 474 4 16660357104514740945 495365 180 18409736161691580964 5081480 168 17681860426603967149 513202 73 11243339235730271176 513532 50 17894908478080707127 5895379 119 17897436195289618629 6669772 16 17559654309044395752 > 638.04 8.95 3.98 2.58 13.13 5.44 0.21 -7.33 -2.92 -3.6 -1.74 -0.85 -0.82 0.59 > 1399.311 > 346.4 > 2 5 10 $$$$