5345736 -OEChem-04172422353D 44 47 0 0 0 0 0 0 0999 V2000 -0.7360 1.7887 -0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 0.2942 0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -1.0499 -1.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 3.3579 -1.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9342 -2.1832 -1.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2798 -1.5074 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 -0.4779 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 1.1427 -1.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 1.8607 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 0.4912 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.6447 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 1.8759 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -1.8509 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 2.8199 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 1.0381 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3396 -0.2018 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 2.2207 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 3.2776 1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 2.7783 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -2.5101 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 -2.5127 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 1.0524 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 0.2090 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 -0.5916 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 0.2376 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -0.6059 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -3.8310 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -3.8337 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -4.4930 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1978 -1.4409 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 3.8402 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 4.0082 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 3.0535 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 1.3439 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -2.0098 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -2.0099 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 1.6870 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 0.1690 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 0.2632 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 -1.2364 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -4.3447 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -4.3484 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -5.5215 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6943 -2.7518 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 30 1 0 0 0 0 5 44 1 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 31 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 21 28 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > 5345736 > 0.8 > 1 6 10 12 4 11 8 9 2 3 7 5 > 44 1 -0.28 10 0.62 11 0.09 12 0.09 13 0.12 14 -0.11 15 0.05 16 0.69 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.63 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.24 8 -0.49 9 0.03 > 4.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 5 6 30 anion 5 1 11 12 18 19 rings 6 13 20 21 27 28 29 rings 6 15 22 23 24 25 26 rings 6 7 8 9 10 16 17 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 005191C800000001 > 105.7054 > 60.971 > 10074138 170 16831458929131686064 10448021 39 18339912749997163535 10622 236 18265888056352634419 10928967 22 18130495405963330023 11014199 57 17978789013172933098 11069576 57 18408601448517388150 11135609 187 18264207079341756909 11227150 75 16953349327623687914 11991303 11 17534927465615861428 12107183 9 18125447411047705377 12788726 201 17988653947667048817 1361 2 18263084468978631181 13911987 19 17971492920362723252 14117953 113 17547007425311250261 14675020 138 18196921378484441960 150020 26 16340899309032190254 15003188 105 18410577271055095342 15250474 111 18341050701428926585 15351339 4 18052245491033903371 15403338 16 18412541020766437159 15483637 11 17760651760416008739 15537594 2 18270692973773779027 16114785 44 15186242122975192576 16993438 75 17610067032678500763 17134984 74 18263077885205190443 17138139 8 18057885946944747316 17492 89 18194403290439687930 19026451 147 18335412435655966250 19315092 285 17896585224533824867 19319366 153 18338231699486104126 20028762 73 18342743988396927238 20764821 26 18337111275573412811 20775530 9 18118686513098691307 208703 8 18130788945044129127 21054139 6 18411424982093683174 21133410 52 18336817599412674658 21421861 104 18197234554392814985 21703447 108 18201707475074747473 235170 7 17530960293817252413 24983565 74 16695248113701733823 25222932 49 18200871880913172735 3004659 81 18410292510380806717 3103668 31 17325226507347807662 314194 84 18411142450444300217 345986 75 17988923362660247161 404807 78 17534352433392506923 44880168 125 16773802467773556789 463206 1 18270679887056212487 484989 97 18118136980955684714 5223283 242 17024297519193044269 6058803 2 18195544605338116600 7970288 3 18131635595036280719 > 572.21 13.35 5.38 1.42 18.83 2.62 0.08 8.43 -4.35 -5.57 1.46 0.12 -0.12 -4.18 > 1276.64 > 300.9 > 2 5 10 $$$$