62495 -OEChem-05102412483D 47 49 0 1 0 0 0 0 0999 V2000 -1.2076 -0.0538 1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 0.0619 2.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -1.7454 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 -1.1696 -0.8502 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5028 -0.6210 0.8414 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5069 0.2315 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 -0.6808 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 -0.2356 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -0.3067 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -1.2652 -2.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 -0.0301 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -0.7213 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.3939 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -0.8446 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 1.6092 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -1.0636 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 2.3979 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 -1.3247 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 2.9051 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -1.8054 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 3.6937 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -2.0663 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 3.9473 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -2.3065 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -1.6325 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 1.2858 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 0.1881 2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 0.3142 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -1.3463 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 -1.2243 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 0.4476 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 -0.7073 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 0.7061 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 -0.2928 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5360 -1.6700 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 -1.9543 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 0.6296 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 0.8197 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -0.6967 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 2.2253 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -1.1659 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 3.1023 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -1.9953 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 4.5048 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -2.4573 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0044 4.9560 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -2.8847 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 62495 > 0.8 > 2 33 64 146 20 65 141 40 78 63 80 119 90 56 19 113 36 129 140 48 100 147 14 98 45 92 154 6 13 94 31 112 54 76 5 66 152 105 139 42 142 32 149 9 109 59 16 17 67 72 144 18 22 84 39 1 110 28 101 27 153 86 15 126 70 122 102 88 151 3 134 58 114 52 85 25 71 11 7 115 143 117 44 60 116 95 34 127 61 10 91 69 111 74 138 47 68 30 118 83 125 23 93 124 89 55 97 132 12 4 108 37 51 121 62 99 73 133 81 29 87 96 8 24 130 53 26 57 150 148 21 106 104 43 145 79 35 50 103 107 46 128 77 82 136 75 120 123 41 38 137 131 135 49 > 33 1 -0.43 10 0.27 11 0.63 12 0.66 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 37 0.4 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.28 7 0.27 9 0.27 > 6.2 > 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 6 4 5 6 7 8 9 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000F41F00000002 > 67.4551 > 35.522 > 10366900 7 16949998137158045971 11049842 53 16340650935985288949 12166972 35 18343297072836596297 12293681 25 17339547208202357454 12553582 1 18335141947010419690 12616971 3 18130511907697023443 12788726 201 17970353616231721154 13009979 54 18059587883717905899 13134695 92 18333734623676646644 13149001 5 18042424567185358042 133893 2 18265632045946728233 13590594 115 18336554811147202249 13681431 1 18337682991781437828 13899415 180 18337663140052017462 14181834 199 18342459300177783336 14251757 17 16298685952559485462 14347329 18 15720216285776015669 14556957 393 17827112578749312870 15238133 3 16879048786026035853 15420108 30 17911785075761713512 15775530 1 17100618198631299762 15806764 133 17603868931714770669 15842332 3 17773893050352516697 17357779 13 18336253553397547853 17492 89 18269837687083222503 17818456 19 17702678652831729705 17980427 23 17846494859105709265 1813 80 18341058419221575750 18186145 218 17968371342900918595 18222031 100 18341896251477342874 20600515 1 18272942604761400578 21285901 2 18127138472088081030 21304303 282 17033845566452008900 21344244 181 17048513008268818765 21641784 216 17824847563210468190 22182313 1 18188471528419095732 2255824 54 18339646736369883947 22620623 9 18050853221586597620 22849341 161 18268452173276620985 23175994 123 18186809045542026563 23419403 2 18188748618698278212 23559900 14 18334577988356628699 283562 15 18044382617475240530 312423 11 18130233773920071403 314173 85 18338519634215109330 376196 1 17538830787012096769 5081480 168 18260837003129813605 57262259 84 18052545374461243918 5969126 39 18337951161350249486 6049 1 17385728053804488065 633830 44 18335697278556618475 6786 2 17178306443476260804 6823239 73 16298672788832882405 7471813 234 18344145890985788489 7495541 125 17896055354655744883 7615 1 17917157199253976849 81228 2 17975996279766414616 9841814 1 18260539039704724440 9971528 1 18343300362037714058 9981440 41 17621310672969782649 > 471.32 9.29 3.69 1.79 9.38 5.05 0.27 -8.02 0.77 -4.24 1.21 0.87 -0.21 -0.36 > 1013.235 > 257.8 > 2 5 10 $$$$