60189124 -OEChem-04242401173D 59 63 0 1 0 0 0 0 0999 V2000 1.3333 -2.0491 -1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8867 3.4673 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2657 0.0985 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -1.4365 -0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 2.4568 0.6842 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 0.2079 -0.0675 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0929 -0.0635 -0.5729 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5415 -0.5089 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 1.6863 0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7366 -1.7716 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -3.8180 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 0.9431 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 -2.3634 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -4.1332 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -4.8321 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 2.1472 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -5.5015 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 2.2820 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 0.7092 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 3.0481 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 1.6227 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 2.7897 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 1.3568 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 1.1337 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 0.8681 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 1.7894 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 -0.3121 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3998 1.5307 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1001 -0.5709 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9328 0.3505 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7435 -1.1272 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -0.3207 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 -0.0383 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -0.7330 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 0.0856 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 1.7875 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3901 -2.5996 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -2.0602 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -4.2029 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -3.4951 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 -4.1941 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -5.4560 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -4.4084 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 3.3594 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -6.2834 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -5.8849 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 2.5198 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 1.5953 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -0.1914 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 3.9716 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 3.5120 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 3.8257 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 2.7139 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0971 -1.0394 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0437 2.2522 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 -1.5064 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8230 -1.1634 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5986 -1.1629 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3060 -1.9944 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 60189124 > 0.8 > 1 4 6 5 7 8 3 2 > 35 1 -0.57 10 0.3 11 0.05 12 -0.14 13 0.58 16 0.1 18 0.28 19 -0.15 2 -0.68 20 -0.15 21 0.07 22 -0.15 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 44 0.4 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 7 0.44 9 0.37 > 5.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 4 11 14 15 17 rings 5 4 6 7 8 10 rings 6 12 16 19 20 21 22 rings 6 25 26 27 28 29 30 rings 6 5 6 7 9 12 16 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039669C400000001 > 94.8081 > 56.053 > 11719270 70 18411131437905501448 13150687 139 18336563702652522148 13533116 47 18343581816193728897 13540713 4 17411346812704444232 1361 2 18412261744295958451 13692114 37 18268418204259126594 14675020 138 18200013128019679184 15003188 105 18193561068902002030 15183329 4 18342741802343203353 15264996 19 17974015247386437462 15297060 5 15913034426650038223 15419008 42 17900517009759032037 15483637 11 18123467452061320339 15484559 13 18343024406610807244 15890870 6 18410295839286201974 16993438 75 17972606755664155619 17134984 74 18413106195412527971 17492 89 17980196392129738755 18365409 1 18122349248487024302 19315092 285 17630315342489150219 19319366 153 18412541016123173654 19427546 62 18267301130700299152 20028762 73 18271524200591865150 20775438 99 17252826526848684212 21197605 99 18411699924235986011 21285901 2 17822290128717796605 21360442 67 18336548330061982195 22149856 69 18271814475998543161 22956985 138 18049153372737750786 23569914 152 17401450804432062541 239999 70 18130230350451374326 25222932 49 18272363157880625231 3004659 81 18261111833575845400 3103668 31 17833282187237538334 345986 75 17489019337203425841 3882209 13 17037508009609498211 404807 78 18042421281556572899 4058900 60 18337966635663956972 4073 2 18335145298044551697 437795 96 18190472739178793011 50009960 94 17825651271640585795 5265222 85 18120942956014973709 5309563 4 18053664681150753418 57359948 33 17894629215471474101 59520757 100 18120372318596970274 6057620 51 18341618161462765521 6441014 3 17186718317462841507 9658208 31 18126564759537407296 > 610.4 17.92 5.89 1.13 46.73 9.25 -0.1 -5.63 -2.07 -8.55 0.09 -1.07 0.02 -0.37 > 1325.43 > 333.6 > 2 5 10 $$$$