60158525 -OEChem-05042401313D 79 85 0 1 0 0 0 0 0999 V2000 -4.7398 0.4805 1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -1.2838 0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -1.7899 0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 3.2213 1.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 -5.9915 -1.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 1.1530 -0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 0.5401 -0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 0.3115 -1.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 1.8882 -0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -0.7493 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 1.5710 -0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 2.1953 -0.8982 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8876 1.2687 -1.4077 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8079 2.7737 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 3.3363 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 2.3674 -2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 3.8818 -2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 0.3134 -2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 4.4658 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 5.0013 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 0.3154 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -0.6075 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 1.2625 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 -0.4390 -2.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 -1.8087 1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -1.9145 -2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -3.0711 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 -1.5808 3.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 2.5385 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -2.5211 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 -2.6781 -3.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -4.1058 2.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 -2.6155 4.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 -3.8911 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8945 2.7581 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3796 -4.0483 -3.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -3.8779 3.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 -4.6547 -1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 3.9985 1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 1.7229 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -2.4911 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 4.2039 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1069 1.9281 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 3.1686 2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -6.5466 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 1.7256 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 3.7421 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8617 2.9601 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 2.8553 -2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 4.2958 -3.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 3.4737 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -0.6871 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 0.7038 -3.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 4.0963 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 5.2799 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0594 5.5101 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 5.7511 -2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 -0.1763 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -0.1952 -3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 1.0859 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 -3.2925 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -0.6039 3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 -2.2196 -4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 -5.0905 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4155 -2.4368 4.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -4.3648 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 -4.6379 -3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 -4.6835 4.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 4.8189 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 0.7302 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -2.9133 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -3.2358 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.7536 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 5.1698 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 1.1197 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 3.3278 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -7.6182 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -6.1334 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -6.4541 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 30 1 0 0 0 0 3 41 1 0 0 0 0 4 29 2 0 0 0 0 5 38 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 23 2 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 11 23 1 0 0 0 0 11 29 1 0 0 0 0 11 60 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 33 2 0 0 0 0 28 62 1 0 0 0 0 29 35 1 0 0 0 0 30 34 1 0 0 0 0 31 36 2 0 0 0 0 31 63 1 0 0 0 0 32 37 2 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 33 65 1 0 0 0 0 34 38 2 0 0 0 0 34 66 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 39 42 1 0 0 0 0 39 69 1 0 0 0 0 40 43 2 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 42 44 2 0 0 0 0 42 74 1 0 0 0 0 43 44 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 M END > 60158525 > 1.2 > 1 39 34 37 29 41 18 15 16 21 31 27 5 19 38 32 35 30 3 13 36 20 11 42 26 28 43 6 12 23 25 40 22 14 7 24 9 33 17 8 10 4 2 > 57 1 -0.57 10 -0.24 11 -0.49 12 0.44 13 0.68 14 -0.28 16 -0.29 17 0.14 18 0.37 2 -0.57 21 0.69 22 0.69 23 0.56 24 0.51 25 0.12 26 -0.14 27 -0.15 28 -0.15 29 0.54 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.09 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 -0.15 43 -0.15 44 -0.15 45 0.28 49 0.15 5 -0.36 6 -0.36 60 0.37 61 0.15 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 -0.36 70 0.15 74 0.15 75 0.15 76 0.15 8 -0.79 9 -0.7 > 9.2 > 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 10 21 22 rings 5 8 9 13 18 23 rings 6 12 14 15 17 19 20 rings 6 25 27 28 32 33 37 rings 6 26 30 31 34 36 38 rings 6 35 39 40 42 43 44 rings 6 6 7 12 13 14 16 rings > 45 > 1 > 1 > 0 > 0 > 0 > 1 > 3 > 0395F23D00000001 > 152.7442 > 66.1 > 10032420 55 16915077758938224815 11763715 3 17182484630870556204 12202916 173 18190724522934646749 12422481 6 18122073254205496962 131258 38 17548191797198455027 14856354 85 17677029336037606032 15324884 4 18411986875422444484 15351339 4 16747620626093729391 15775530 1 18336276686217952557 161222 619 18269263591583588362 22223350 30 17823982234189411139 244849 19 18340494348471990765 24941158 1 17915490257642562634 376196 1 18122874617303233092 46939830 39 10865185253892468058 5265222 85 17029414594653022911 563151 74 17845954999350256537 6376802 137 17330842322858045158 9981440 41 18199728366945132501 > 866.85 10.69 9.47 4.28 9.06 7.28 -1.34 -13.65 -10.6 -0.24 2.39 -1.52 3.34 12.36 > 1911.753 > 459.3 > 2 5 10 $$$$