60386709 -OEChem-05072423303D 56 58 0 0 0 0 0 0 0999 V2000 1.1370 -1.6200 -1.3752 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -0.6853 -1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 1.1898 -0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -2.1262 0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 0.9994 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -1.5701 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 -1.7322 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -0.1024 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8480 -1.1049 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 0.5216 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 0.3570 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -3.2443 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -1.6253 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -2.3307 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -1.9195 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -0.8774 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -3.2395 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6359 -1.1552 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 0.5207 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -3.5175 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -2.4753 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 2.3053 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.5944 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 3.8803 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 3.3020 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 4.8772 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 4.5880 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 4.1902 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 -2.1252 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 -2.7975 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -1.2741 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 0.5009 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 -0.0241 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2602 -1.1792 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5194 -1.6688 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 0.0511 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1006 1.5860 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8394 0.7544 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 0.9475 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 -2.8956 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -3.6654 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 -4.0415 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -2.2212 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -3.3875 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -4.0697 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 -0.3542 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 -4.5453 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8771 -2.6918 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 0.3379 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 1.8170 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 3.1561 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 5.8825 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 5.3649 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 3.9251 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 3.6332 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 5.2540 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 60386709 > 1.4 > 1 32 3 14 70 13 11 36 2 80 8 58 49 81 41 17 23 20 34 74 51 7 43 21 54 39 67 53 12 63 35 76 40 29 47 18 15 52 61 46 26 5 9 82 56 16 48 68 30 59 42 79 64 72 75 10 38 44 6 78 71 50 22 24 77 28 37 4 19 27 83 73 60 57 33 55 31 69 62 65 45 66 25 > 32 1 -0.33 12 0.3 13 0.57 14 0.29 15 0.1 16 0.09 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.14 3 -0.57 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 6 0.3 > 9.2 > 6 1 2 acceptor 1 3 acceptor 1 5 donor 6 15 16 17 18 20 21 rings 6 22 23 24 25 26 27 rings 6 6 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03996D9500000001 > 79.2633 > 30.447 > 10006869 2 18341604928746913820 10074138 170 17541913427264668810 10190206 1 18265360394657645764 10688039 33 18263079925050626332 10937287 8 17545317939832866436 11456790 92 18261115128638233547 12633257 1 18334572442947655354 12788726 201 18264501580938192282 13004483 165 18338506453118434746 13540713 4 17626934285307359006 13583140 156 18192157216171271247 1361 2 16537925698683083483 138480 1 18410574032702195912 14028597 1 17605542272548895618 14790565 3 17760092104966052868 14866123 147 17183617698814175202 151778 21 17977388566092506485 15475509 84 18264203613476748154 20764821 26 18194414285978062669 21344244 78 18338779174841533282 21860390 5 18272096031904191487 23559900 14 18338228388298764955 23845131 108 17111002098293046050 345986 75 17752465595625361154 3680242 22 18339373972082416641 373842 8 18410566276197293200 4015057 19 18337100272426369103 4058900 60 17901395811549547308 653340 110 18052250692275631322 7399639 24 17324938439153336075 79837 15 17474953125756130168 8509985 295 18410008836270207150 9777508 108 17619625779080144762 9981440 41 17545592817866132059 > 558.38 11.16 6.86 1.16 9.21 9.2 0 -9.24 -0.25 -3.31 -0.83 0.39 -0.21 -1.51 > 1160.662 > 318.2 > 2 5 10 $$$$