51361492 -OEChem-04252413063D 63 68 0 1 0 0 0 0 0999 V2000 -0.6349 1.5343 3.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 0.8114 2.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8723 -1.8658 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 -0.0927 0.7511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 2.7411 1.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 1.7965 -0.5689 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -3.3343 0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 0.4926 1.3760 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9434 0.8760 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 1.6322 2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.7546 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -0.0521 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 0.1529 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 3.0634 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 2.5555 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -1.1611 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -0.9611 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -0.2935 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -1.8447 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 -0.3411 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.0312 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 3.9891 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 2.9533 -2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -2.4408 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -2.0912 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 -1.0194 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1475 -0.7097 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.9225 -2.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -2.4739 -1.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 0.3219 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 4.3667 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 3.8383 -2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 -1.2037 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -2.0126 -3.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 -3.4843 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 -1.8920 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 0.4922 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 -0.6164 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5171 -2.0186 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -0.2986 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 3.3835 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 0.5461 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 -2.2286 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 -0.1814 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 0.3367 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 4.4069 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 2.5835 -2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -2.6326 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 -1.3936 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 -0.8197 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -0.5649 -3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -3.3251 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 1.2120 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 5.0680 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 4.1271 -3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -2.5032 -3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 -4.5063 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 -2.7443 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 1.4845 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 -0.4930 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7932 -1.0501 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9160 -2.6228 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4483 -2.5669 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 33 1 0 0 0 0 3 39 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 25 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 9 13 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 17 30 2 0 0 0 0 18 28 1 0 0 0 0 18 42 1 0 0 0 0 19 29 2 0 0 0 0 19 43 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 21 27 2 0 0 0 0 21 45 1 0 0 0 0 22 31 1 0 0 0 0 22 46 1 0 0 0 0 23 32 1 0 0 0 0 23 47 1 0 0 0 0 24 35 1 0 0 0 0 24 48 1 0 0 0 0 25 36 2 0 0 0 0 26 33 2 0 0 0 0 26 49 1 0 0 0 0 27 33 1 0 0 0 0 27 50 1 0 0 0 0 28 34 2 0 0 0 0 28 51 1 0 0 0 0 29 34 1 0 0 0 0 29 52 1 0 0 0 0 30 37 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 38 1 0 0 0 0 36 58 1 0 0 0 0 37 38 2 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 M END > 51361492 > 1 > 2 38 35 17 9 24 16 31 27 30 44 39 40 43 32 22 36 7 42 28 37 26 34 3 20 18 29 1 11 10 14 21 25 13 45 15 8 23 33 19 4 41 12 5 6 > 58 1 -0.57 10 0.57 11 0.12 12 0.54 13 0.09 14 0.12 15 0.18 16 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.31 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.16 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.48 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 60 0.15 7 -0.62 8 0.42 9 0.3 > 6.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 11 18 19 28 29 34 rings 6 13 20 21 26 27 33 rings 6 14 15 22 23 31 32 rings 6 17 25 30 36 37 38 rings 6 7 16 17 24 25 35 rings 7 5 6 8 9 10 14 15 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 030FB6D400000002 > 195.8821 > 60.945 > 10076449 9 17989209252831870826 11115154 58 17894630310846408813 11421498 54 18260824852593551114 11578080 2 15288125898108615141 11763715 3 17826821164712096958 12156800 1 15980090432856472450 12166972 35 18341331171610233971 12522641 126 18119810467918151087 131258 38 17628611327310269119 133893 2 17972914541800275609 1361 2 18261115239817220464 13636023 20 16009016268537611771 13911987 19 17823442507688355870 14068700 675 18343023289407971129 14955137 171 17775005743061155947 15324884 4 17980719884698991025 15439362 3 18045504372390859453 1813 80 18342187639348959309 19319366 153 18413100680849346778 21583282 1 18045227291175807829 22121540 332 16445002393316510807 22907989 373 17980184302355995788 23559900 14 17822291353410943803 25019877 29 17060342916160192502 46194498 28 17895749737931379605 469060 322 18261119522094956240 57527293 21 18124330314884387146 6669772 16 17975143341863501156 > 765.07 11.77 4.65 2.56 10.77 4.33 0.21 -11.86 0.7 -2.87 1.27 0.44 0.43 -1.14 > 1724.026 > 393.3 > 2 5 10 $$$$