44129623 -OEChem-04252402573D 44 46 0 1 0 0 0 0 0999 V2000 -2.0727 1.8526 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 1.8396 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 -0.3197 0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 -2.9284 -0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -1.6185 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4368 -0.1441 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 -2.4905 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0228 -1.5219 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 0.7613 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 0.7959 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.6938 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 1.3693 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 1.1954 -0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0779 2.2805 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.9448 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 2.1181 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 0.7825 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9906 -0.2607 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -0.8534 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -1.0002 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 -2.1781 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -2.3184 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 -2.0246 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -1.5739 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5793 0.1186 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9117 0.6241 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 -3.2411 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 -3.0180 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4211 -1.5820 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8375 -1.7550 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 1.7279 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 0.7059 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -0.1711 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 0.9728 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 1.7129 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 2.8645 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 0.4991 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 2.5814 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.2166 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -0.3068 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -0.5793 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 2.6288 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -2.6868 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -2.9377 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 21 2 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 44129623 > 0.8 > 1 19 99 64 23 55 109 46 104 85 51 65 69 35 47 102 54 86 76 107 114 95 66 44 20 42 83 81 79 9 25 67 63 100 73 38 72 8 50 13 40 61 53 18 49 106 33 92 87 5 26 37 112 56 41 93 12 101 70 98 105 108 45 78 68 48 82 74 30 21 14 97 36 4 57 39 2 96 89 27 94 24 52 91 32 84 16 7 43 62 60 71 22 3 80 110 31 113 59 103 77 58 29 17 28 6 90 15 111 34 88 75 11 10 > 29 1 -0.36 10 0.28 11 0.08 12 -0.14 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.68 20 -0.15 21 0.16 22 0.16 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 5 0.27 6 0.27 9 0.27 > 7 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 4 acceptor 5 3 5 6 7 8 rings 6 11 12 14 15 16 17 rings 6 4 18 19 20 21 22 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02A15D5700000001 > 59.1585 > 40.597 > 10981352 41 18060699511659933879 11089746 13 9367356920039709865 117089 54 17628372475932415806 11796584 16 18340201869525004913 11991303 11 13912608290560455625 1200032 147 13757778396174163090 12422481 6 17560803208474877719 12623949 98 18272940409963937052 12633257 1 15913322537635777677 13073987 5 18131071541297701049 13533116 47 18272652376250632585 13551218 46 18343021116740081599 13878862 14 9727082979573267627 13955234 65 18057600077995674553 1420 369 18411983563643481581 14211702 104 18337397144860628355 14216079 64 18411698803792496455 14251740 57 18342459231648269158 14251751 18 18412260597365564779 14251764 30 18333729096280726615 14347332 77 18334010563020852213 14528608 73 8646776590604351873 14848178 5 18341609283010328023 14848178 96 9007055777301060862 15183329 4 18333731325764281475 15475509 35 18060132158773962810 15510800 12 18129944447215987526 17492 89 18341331098305873440 1768 124 18201718513715392559 17857418 61 18412262839744629803 17959699 21 8502654809278988621 1813 80 17894909641853684933 18222031 100 18259988158335539384 193927 3 18272370828285741092 1979834 28 17060627680628450223 20028762 73 18343301439996254542 20398071 356 18336553789477579891 20645477 70 18408886231061963040 20691028 202 8718564804768884647 21033648 29 10807923895129928732 21641784 216 15140954029084056717 23379529 103 18189623902984210459 23559900 14 18339350973018414785 25122255 55 18410579491964422719 270888 7 9367045762913132270 2748736 6 9799413283208858355 2838139 119 10665235885778613543 2916195 48 9295285041451933645 29717793 49 18187362169016690621 3004659 81 18408325496789245175 3089732 80 18411703171051738447 312425 54 18130511859924830665 316301 35 18410571760843954898 33382 64 18343587347483852217 3472631 163 8502657004455721913 34797466 226 11963384125378733961 4340502 62 17988916830062631352 46194498 28 17241044422158820037 465052 167 18201442454443859742 5104073 3 17989207014647586185 5372103 7 15069772866373517094 5718773 13 18263639555538367978 59682541 52 14273727430661973739 7808743 9 9078823066152247117 7970288 3 18336262362460341867 960060 61 17676214554506579020 > 431.05 16.79 3.14 1.13 23.65 1.12 -0.07 14.69 -0.24 -1.93 -0.41 -1.42 0.04 0.39 > 913.353 > 240.8 > 2 5 10 $$$$