40430697 -OEChem-05052412293D 62 66 0 1 0 0 0 0 0999 V2000 3.3117 1.1079 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -2.3449 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 3.5423 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 2.6259 2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 0.2494 -1.7076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 0.0460 -0.3252 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8894 0.7735 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 1.2266 -2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 1.2648 -3.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 1.5594 -3.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 -0.3072 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -0.9481 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 0.5463 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -1.5248 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 0.1525 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 -1.9105 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -1.0621 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 1.8131 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 -0.7463 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -2.0571 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 2.1064 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -3.1260 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -1.4229 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -1.6537 2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -2.9646 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 -2.7628 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 2.6603 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 3.2477 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -3.4840 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 -2.6364 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 -3.7331 2.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 4.4439 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 5.3183 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 0.9939 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 1.6206 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 0.0297 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.8311 -2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 2.1398 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 2.1536 -3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 0.4899 -3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 0.9243 -4.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 2.6031 -3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 0.1106 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 -2.2189 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -3.8223 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -0.7724 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 -1.4853 3.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 -3.8145 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -3.2735 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 3.1257 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 3.3368 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 4.1868 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -4.4272 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8966 -2.9233 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6300 -3.4262 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 -4.7415 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -3.7942 3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 3.8684 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 5.0658 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 5.8800 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 4.7064 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 6.0240 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 49 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 45 1 0 0 0 0 23 30 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 31 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 40430697 > 1 > 1 6 13 3 12 9 10 2 5 8 11 7 4 > 36 1 -0.28 11 -0.14 12 -0.14 14 0.08 15 0.14 18 -0.09 19 -0.15 2 -0.53 20 -0.15 21 -0.04 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 0.81 28 0.18 29 -0.15 3 -0.43 30 -0.15 31 0.14 32 0.28 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.81 53 0.15 54 0.15 6 0.56 7 0.27 8 0.27 > 7 > 9 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 cation 5 1 13 15 18 21 rings 5 5 7 8 9 10 rings 6 11 13 14 15 16 17 rings 6 12 19 20 24 25 26 rings 6 16 17 22 23 29 30 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0268EC6900000001 > 94.8323 > 45.795 > 10165383 225 17907875242383238828 10190108 129 17981640300448191824 10675989 125 16755497510838402480 11421498 54 16963854328519622873 11445158 3 17686893234431649196 11578080 2 18334303071225331653 11582403 64 16461557735105425261 12156800 1 17193256214889008693 12553582 1 18059859433484657158 12714826 92 18115035103813431254 13140716 1 18272382948567445283 13911987 19 17981304992573425644 14400156 96 18124331651616086411 14790565 3 17694509543377838776 14955137 171 17832714839295621904 15324884 4 18191564510673114012 17974551 9 18129126509475498051 19319366 153 17040632791221107869 20739085 24 18125730238384823576 22440779 20 17972353687400114978 23419403 2 18410291414989930118 25222932 49 16767627847160546859 3380486 145 18197478805072782566 4409770 3 17905627513549567722 44802255 64 16817466067536245814 469060 322 17548665905442050287 484985 159 17904216840364025674 563151 74 17916015944712314353 57527585 103 18265327305305982512 59755656 520 17469052063939996310 70251023 43 17772723049088450364 9658208 31 17896581926536355727 > 650.67 7.29 6.15 2.94 3.23 4.74 -1.44 -8.6 1.75 -1.83 1.37 -2.77 1.27 5.47 > 1441.804 > 352.4 > 2 5 10 $$$$