57397751 -OEChem-04262408003D 57 61 0 1 0 0 0 0 0999 V2000 -0.2016 -1.7917 -1.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 -4.6503 -0.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.6596 0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 -1.0150 0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 -1.2307 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 -1.1514 0.2749 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.3205 1.9408 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.7555 -0.8449 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 0.9774 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 3.6120 0.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 2.0946 2.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 -3.5147 0.1751 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7989 -3.4107 0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0283 -2.2356 -0.6007 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2435 -2.7309 -0.9080 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5702 -2.0038 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 -0.5337 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.6044 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 0.3750 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -0.7162 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 0.3713 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 1.6653 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 2.2748 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 1.1482 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 2.6640 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 2.2221 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 0.0499 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 2.8316 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 3.5172 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 1.3595 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 2.6207 -1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.1392 -2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 1.7611 -2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -3.6182 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -2.7905 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -2.4060 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -3.4522 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -2.7295 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 -1.4984 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -4.6384 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -5.0860 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -0.9020 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 0.5634 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -0.0209 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 1.4651 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 2.3915 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0947 1.5852 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 3.1778 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -0.0600 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 4.0669 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 4.1728 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5811 0.8731 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 2.2247 2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 2.6446 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 3.1022 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 0.4746 -3.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 1.5738 -3.3856 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 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 27 1 0 0 0 0 9 24 1 0 0 0 0 9 27 2 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 51 1 0 0 0 0 11 24 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 49 1 0 0 0 0 28 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 57397751 > 1.6 > 5 91 82 29 16 33 22 95 24 25 81 3 84 50 6 27 61 60 40 100 49 78 57 44 102 39 7 68 64 2 94 10 32 99 87 72 90 54 13 74 43 26 76 69 42 92 93 63 80 28 30 38 88 11 23 101 58 98 65 14 53 9 77 12 46 56 89 19 4 41 51 17 36 96 71 52 47 48 86 73 37 20 67 83 45 85 62 8 55 34 35 97 75 21 1 79 31 15 59 18 66 70 > 43 1 -0.56 10 0.03 11 -0.9 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.66 21 0.06 23 0.18 24 0.41 25 -0.18 27 0.47 28 -0.15 29 -0.3 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.43 40 0.4 41 0.4 42 0.15 49 0.15 5 -0.57 50 0.15 51 0.27 52 0.15 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 9 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 27 cation 5 1 12 13 14 15 rings 5 10 25 26 28 29 rings 5 6 7 17 18 19 rings 6 26 28 30 31 32 33 rings 6 8 9 17 19 24 27 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 036BD1F700000005 > 65.4564 > 92.058 > 10006869 2 18267009588573233519 10165383 225 18268157448510418108 1100329 8 18121503715819761131 11014199 57 17834678570861794866 11513181 2 18268448969331199678 12156800 1 17840340965523913997 12633257 1 16901314764024648545 14840074 17 17968106377061393948 14955137 171 18191883416205841803 15351334 14 16269678779474619888 20764821 26 18123728903593821074 238 59 17473797564752121037 35225 105 18198606753578720605 3524813 1 17255695097098343747 392239 28 18270403784719598865 445580 44 17533745399857517656 445580 8 18188224159729754981 469060 322 17313375751589876672 581034 39 18338813281028533238 6287921 2 18119830030950585612 6442390 28 18411704253578078016 > 619.89 7.46 5.46 2.22 3.49 4.61 0.77 -2.91 -3.9 -1.56 0.47 0.03 -1.48 0.68 > 1358.951 > 331.7 > 2 5 10 $$$$