71236012 -OEChem-05052408323D 37 38 0 0 0 0 0 0 0999 V2000 -0.7437 -0.5468 -1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -0.4756 0.1617 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 1.3170 0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 0.4336 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -0.8396 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 1.2554 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 -0.7825 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 0.3979 -1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -1.6423 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 1.3023 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 -0.3595 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 0.0272 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 0.1148 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 -1.0130 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 -0.8993 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4416 1.3892 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3216 0.3212 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 0.0725 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -1.4843 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 2.0805 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 1.7109 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -0.4528 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 -1.3974 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 0.0739 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 1.0122 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -2.4623 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -2.1026 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 1.6954 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 2.1525 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 0.7256 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -0.2416 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.6930 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 1.0030 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -1.9613 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 -1.7603 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 2.3625 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3608 0.4328 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 71236012 > 0.6 > 1 32 22 67 132 93 2 89 62 138 142 56 100 158 124 148 82 24 60 20 75 85 90 159 114 160 69 16 11 122 143 98 45 36 141 9 147 70 81 162 161 119 4 94 133 50 28 59 101 131 17 54 27 99 154 157 156 55 8 5 144 137 140 153 139 87 149 18 78 135 77 3 146 165 120 127 103 155 92 10 136 83 104 164 13 65 130 125 106 151 15 38 118 91 52 163 76 6 116 29 35 105 84 86 39 61 134 63 34 117 31 19 12 46 43 74 97 37 109 166 30 115 41 53 71 64 126 14 108 40 152 44 79 47 33 113 42 49 48 95 23 112 102 7 121 145 21 57 150 72 128 88 110 51 58 123 96 107 25 80 111 66 73 129 68 26 > 16 1 -0.57 11 0.57 12 0.2 13 0.17 14 -0.15 15 -0.15 16 0.16 17 -0.15 2 -0.73 3 -0.62 31 0.37 34 0.15 35 0.15 36 0.15 37 0.15 5 0.3 > 5.2 > 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 13 14 15 16 17 rings 6 4 5 6 7 8 9 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 043EF9AC00000001 > 26.3033 > 25.372 > 10670039 82 17418110801726313624 11089746 13 16660353793083938661 11370993 70 18261114071222444211 11401426 45 17530965782975184795 117890 112 18410293575843867497 12107183 9 17467342331732247313 12507557 5 18409730681498401585 12616999 72 13902194768462158036 12633257 1 16805600413000494392 12670546 56 18113896018424905617 12730499 353 13973686165466882598 128620 24 17060344010949557829 13167823 11 18259704493184029347 13533116 47 18261110712452452362 13583140 156 18342455984399844571 14004511 7 16515689935562490035 14123238 8 17060337426870103675 14251718 22 17060053787382804871 14251731 8 8646777689862648777 14251764 38 18410014325302286473 14528608 73 13901902323716863184 15788980 27 18113623373932630099 15885798 251 15864068763054591628 17834072 33 18408603682021603503 17834072 8 8718553791886512659 19489759 90 18186800283877197689 20281475 54 12103568528655822669 204376 136 17489869332289551935 20645477 70 17916591933960210150 2215653 11 8070037635999639921 22224240 67 17531240713033640592 22854114 59 18113902653985893038 23175994 123 12468359063892324735 23402539 116 18186517718295317999 23402655 69 13398643718216774755 23503953 91 17458065988451894686 23559900 14 18336834082694666614 23590187 302 10592043562029876914 300161 21 18409162208316900547 312423 11 15984278304826610766 314173 85 15502374508908463846 34797466 226 17703516570543412389 351380 180 18259704497288910437 3545911 37 18273501182479877414 42 15 15719391737416542840 4214541 1 18260551100088922517 4325135 7 17774998029231073909 5104073 3 18336271145815688371 522135 26 10087642585380868950 5281201 14 14979690857624689984 5374978 207 18335422352581990776 573450 72 17967811643942204883 633830 44 16629981918622650183 67856867 119 18041846245396239165 90127 26 18129955493644505482 9971528 1 17749112154111702894 > 334.02 12.93 1.42 1.1 2.91 0.07 0.14 2.78 -2.38 -0.37 -0.05 -0.81 0.05 0.43 > 684.89 > 189.9 > 2 5 10 $$$$