19187810 -OEChem-04262412293D 47 49 0 0 0 0 0 0 0999 V2000 0.0449 -2.8854 0.4990 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -3.1041 -1.2043 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 1.5529 -0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2127 0.5391 0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 1.5997 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -0.2476 -0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 1.0663 0.6947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -0.9055 0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 -0.9456 -0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -1.2410 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -0.4659 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -0.7830 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -1.2356 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -2.5734 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -0.7573 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -0.3640 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 0.9563 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 -0.3129 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 0.0806 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 0.1062 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -1.6121 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 2.9659 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 3.4327 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 0.3188 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 0.6606 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8723 0.5393 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 1.7780 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8674 1.5412 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 0.2959 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -3.3877 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -1.0793 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -0.3761 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 0.0859 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 -0.3182 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 0.4064 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 3.4767 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 3.1864 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -1.4712 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 2.9150 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 3.2011 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 4.5104 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8881 0.9132 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9665 -0.4740 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3898 1.2249 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 2.6558 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7076 2.1961 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7150 -0.3128 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 21 2 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 17 2 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 33 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 19187810 > 1 > 1 24 20 27 14 16 23 9 3 5 22 26 15 11 25 4 12 19 2 7 17 10 21 13 8 18 6 > 38 1 -0.08 10 -0.05 11 -0.09 12 0.05 13 0.1 14 -0.11 15 -0.15 16 -0.15 17 0.81 18 -0.15 19 -0.15 2 -0.38 20 0.08 21 0.5 22 0.28 24 0.71 25 0.05 26 0.28 27 -0.15 28 -0.15 29 -0.01 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 38 0.37 4 -0.36 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.28 7 -0.57 8 -0.49 9 -0.49 > 10 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 13 14 rings 5 6 25 27 28 29 rings 6 12 15 16 18 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0124C86200000001 > 84.309 > 50.784 > 10 15 17967814955320052027 10050765 1 18194401082794556774 10906281 52 18337969972937805582 11315181 36 17632017541576637651 12166972 35 12685092605573766518 12236239 1 17917711263416162115 12741549 16 17167867487584236821 12838862 33 18335967740377377748 13140716 1 18045792435524973227 13402501 40 18413108385877529912 13911987 19 18188754120567228183 14117953 113 18408327700798682148 14394314 77 18340493266657521617 15183329 4 17131836469001349138 15276724 80 18341328882170911781 18608769 82 18411135865668571808 20721686 56 18335707122310521931 21033648 144 18413673495973265127 21033648 29 17676489402497068807 21150785 3 16630527340846158831 21236236 1 18410012096292893985 21298829 104 18342463616936752049 23559900 14 18270394035476289616 24771293 8 18412831278729831689 2747138 104 18261692435681089555 283562 15 18337108965371124033 335352 9 18337109059222016644 350125 39 18410011043983728008 4325135 7 18201719552543128788 46194498 28 17916311537010001470 5104073 3 18116153273205740498 59755656 215 18411421700691313118 7226269 152 18186800309251382139 9961470 85 18123184877251248360 > 565.2 20.63 3.11 1.01 17.79 0.16 0.05 9.83 -1.34 0.34 -0.47 -0.99 -0.22 1.4 > 1192.836 > 320.3 > 2 5 10 $$$$