60158729 -OEChem-03282417593D 60 63 0 1 0 0 0 0 0999 V2000 0.4746 -1.5149 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 3.1495 -0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -1.0635 -2.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 3.1310 -0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 -0.6405 1.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 1.0113 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 2.0478 1.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -0.7430 0.2846 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6707 -0.3107 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.4137 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -1.9801 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 -1.1669 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 1.6413 -0.1106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9779 -3.0861 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 -2.5916 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 -0.7634 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3637 1.3721 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 2.0097 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2865 0.7461 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -1.1181 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 2.8260 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 2.7024 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -1.8996 -2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.6820 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 1.7887 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 0.4899 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 0.1780 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -1.6854 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -1.2347 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 -3.0271 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 0.1047 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 0.6604 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -1.6996 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 -2.3771 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 1.4260 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 -3.9435 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 -3.4514 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -2.6654 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 -3.2684 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6275 -1.1994 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 -1.1694 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 2.4598 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 1.0374 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 1.0058 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 1.1418 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 2.9559 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 3.7694 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.6383 -2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -2.3839 -3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8037 1.7281 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 0.0615 -3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -0.1946 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -0.9576 -4.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 1.7630 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 2.6142 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 0.8794 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 -1.8454 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 -3.1327 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9635 -3.2066 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -3.8023 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 18 2 0 0 0 0 3 20 2 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 60158729 > 1 > 2 31 55 52 24 9 49 53 38 80 39 103 21 78 35 92 69 93 28 13 96 76 26 95 63 94 25 70 102 73 12 89 61 60 22 5 47 88 84 75 105 86 46 101 87 29 100 32 17 99 19 104 18 45 107 51 71 4 91 11 36 15 74 27 34 10 59 68 62 83 85 81 77 98 8 97 106 54 40 41 66 3 67 33 65 90 64 50 108 57 42 16 48 1 20 72 23 6 79 37 58 56 82 14 7 44 43 30 > 28 1 -0.43 12 -0.28 13 0.06 15 0.14 16 0.14 17 0.3 18 0.57 2 -0.57 20 0.66 21 0.06 22 0.57 23 0.28 25 0.48 26 -0.04 27 -0.15 28 -0.04 29 -0.15 3 -0.57 30 0.18 4 -0.57 5 -0.28 50 0.37 56 0.15 57 0.15 6 -0.47 7 -0.73 8 0.2 9 -0.03 > 9.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 5 26 27 28 29 rings 6 6 8 9 10 13 18 rings 6 6 9 12 16 17 19 rings 6 8 9 11 12 14 15 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F30900000002 > 39.5735 > 45.738 > 11578080 2 17386834161969255631 12035758 1 18340220634832980323 12422481 6 18131355202433298717 12633257 1 18339657688884291313 12788726 201 17775295936821952424 13402501 40 18271812293785481828 13583140 156 18411415133190802630 13726171 33 18126596512236329940 14790565 3 18048598119022969033 14866123 147 17836928897575641960 15403338 16 18116143372831960226 17349148 13 17918279752985618049 1813 80 16515958267696714349 19591789 44 18263074427413418489 19930381 70 18334851736429087906 22182313 1 17915468194384656421 23227448 37 18411412946999721067 23559900 14 18408605881261000616 3298306 158 18122328095699640405 3493558 16 16123894162562123691 3680242 22 18264502701771357793 392239 28 18192435169247906211 4093350 32 16916234239634414957 460360 51 18264513770092055225 6823239 73 18412265064965080936 > 578.08 10.02 3.81 1.83 1.49 0.91 -1.54 -1.76 2.94 0.7 0.64 1.13 -0.94 0.95 > 1235.521 > 316 > 2 5 10 $$$$