57867523 -OEChem-04242419123D 50 53 0 0 0 0 0 0 0999 V2000 1.4647 0.0649 -0.8478 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2849 -1.7210 -0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9025 -0.5405 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 0.2338 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 1.5889 1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 1.7460 0.7989 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 2.3364 -1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 -4.2221 1.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 -0.5302 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0443 -0.7000 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 -1.7170 -1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9011 -1.8774 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7726 0.1695 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -0.1562 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 1.2043 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 0.5770 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 1.8770 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 0.7509 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 1.1846 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 1.1705 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 1.9930 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 0.0412 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 0.0581 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5529 2.2825 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 1.2199 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8753 -1.1043 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 -2.3786 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 -3.5512 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 0.4064 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3456 -0.5785 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 -0.8826 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6490 0.2151 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4825 -1.6485 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5991 -2.6672 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3691 -2.8287 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8135 -1.9284 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -0.9689 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 1.5099 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 2.6941 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 -0.5381 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 2.7867 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 -0.8317 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 3.1962 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6479 1.2998 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9441 -0.9147 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 -2.6172 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 -4.2612 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3858 -3.2359 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6562 -4.9876 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 -4.6563 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 6 21 1 0 0 0 0 7 24 1 0 0 0 0 7 25 2 0 0 0 0 8 28 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 57867523 > 0.8 > 1 28 53 114 76 46 92 102 108 20 72 34 90 85 91 22 30 69 56 67 98 82 47 81 23 54 59 49 65 50 51 52 94 118 43 93 107 103 115 6 78 84 64 106 26 29 71 96 62 45 113 68 57 75 100 32 31 86 74 77 111 104 18 60 33 17 95 117 21 87 16 58 89 101 41 42 24 63 25 109 44 80 99 73 38 11 97 27 12 61 105 39 116 4 15 110 48 55 2 112 83 88 8 79 37 14 40 19 10 66 7 9 3 70 5 35 13 36 > 40 1 -0.08 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 -0.15 16 0.41 17 0.16 18 0.46 19 -0.01 2 -0.56 20 0.05 21 0.08 22 -0.15 23 0.03 24 0.16 25 0.16 26 -0.18 27 -0.29 28 0.41 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.58 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.36 5 -0.62 50 0.36 6 -0.57 7 -0.62 8 -0.99 9 0.37 > 7.2 > 12 1 2 acceptor 1 3 cation 1 4 donor 1 7 acceptor 1 8 cation 1 8 donor 3 4 5 16 cation 3 4 6 18 cation 5 1 6 18 19 21 rings 6 2 3 9 10 11 12 rings 6 5 13 14 15 16 17 rings 6 7 20 22 23 24 25 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0372FD0300000001 > 88.9502 > 61.241 > 10066227 49 18334293154188315659 10299344 5 18272657874067279557 10951579 204 14996830010276424078 11374522 174 12174179273742571362 11386260 185 16950851400819735116 11524674 6 13973692763011994589 11646440 116 14979964678552876496 11719270 70 17846503608307766678 11973863 73 18343311345218662691 12082328 90 18187363247353863557 12166972 35 18270684285314408961 12236239 1 18341620304250311736 12539765 74 10737283524409943464 13533116 47 18335427838331537072 13668630 136 17749108933123458235 13782708 43 18335140873400210908 14026016 60 18187633700421820707 14251757 52 9295287235974487158 14251764 18 18272938253484574756 15152005 1 17977100164205187162 15183329 4 18131358539237915436 15198563 99 16588019070022726140 1577012 14 18342468031704430112 1754908 1 14836123269194421687 1768 124 18200875072638791318 195137 175 11314027976498518863 19841028 212 18408884010764747250 20165401 70 18410854331359787518 2026 5 18189050906923501106 20771845 140 17203608169026886230 21130935 74 18059577928342591410 21150785 3 17749105651642135853 21267235 1 17703237316529199169 21315759 40 18342745130140828773 21521721 280 10952050052642098452 21585481 151 17843689864165010846 21585483 132 18262228920616544330 22002106 203 18190451664111914018 22149856 69 16629981948471188698 22224240 67 12751243605925344229 22864921 47 17917702487679703590 22956985 138 17271468811407231502 23081809 10 18341060661237150504 23522609 53 18055949616595670504 23559900 14 18194401315445860977 23569943 247 18043813083094485386 23576562 1 14491054812060617271 3004659 81 18201452346418602884 33532 11 18410012134746983666 397830 11 12966832576954309252 406291 66 18339078169380454946 4073 2 18190750919846027824 44880568 143 16950278507932750949 5104073 3 16199326291013888947 5470011 282 18260830453425947821 5718773 13 18413106143287461842 636783 213 18341040823063694822 9555976 147 17630332930733349824 96874 4 18341047411679527034 9953998 17 14692579840835491679 > 544.32 27.74 3.26 1.33 11.73 3.1 -0.06 22.66 -3.07 -7.5 1 1.4 0.15 -4.89 > 1156.861 > 305.1 > 2 5 10 $$$$