69928714 -OEChem-05092411313D 50 53 0 1 0 0 0 0 0999 V2000 -6.9516 -0.3883 2.0396 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 2.8046 -0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5225 0.1752 0.4457 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6883 -0.1335 0.1674 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2147 1.3713 -0.3513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -0.9530 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -0.6726 -0.6349 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5851 -1.2199 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 0.7923 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 1.2921 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 -1.8651 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -0.3265 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8485 0.7097 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 0.7534 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 -1.5977 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 0.5539 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -0.7166 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -1.7912 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 1.6882 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 0.0503 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 -0.2323 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 2.4765 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8548 -0.1758 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 -0.5571 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2230 -0.4439 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 -0.8255 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8329 -0.7686 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8539 -0.0684 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 -1.9373 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -1.7553 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 0.2804 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 1.6636 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 1.9330 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 1.9162 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 -2.4515 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8170 -1.5423 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3873 -2.5332 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5955 -0.0882 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1961 1.3838 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8521 1.2633 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 1.7429 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 -2.4593 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -2.7889 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 2.5145 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 2.2972 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 3.4413 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 0.0764 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 -0.6037 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5494 -1.0783 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8982 -0.9771 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 19 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69928714 > 0.8 > 1 6 4 7 5 2 8 3 > 33 1 -0.19 10 0.27 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.09 17 0.18 18 -0.15 19 0.54 2 -0.57 20 0.42 21 0.09 22 0.3 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 3 -0.81 4 -0.84 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 6 -0.63 7 0.27 8 0.37 9 0.37 > 3.2 > 7 1 2 acceptor 1 3 cation 1 4 cation 6 12 14 15 16 17 18 rings 6 21 23 24 25 26 27 rings 6 3 4 7 8 9 10 rings 6 5 6 16 17 19 20 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042B070A00000001 > 91.08 > 35.554 > 10 15 18114177579923610600 10050765 1 18120651327492475350 10299344 5 17418374701042350766 10591671 39 17894353267716440670 10670039 82 18114182974407718332 11315181 36 16660363684552052077 11524674 6 15339114663035034815 11646440 116 18408047324727002337 11963148 33 18113614616437526315 12166972 35 18272933830159059064 12236239 1 17775849029967242747 12403259 415 18271795818454822200 12516196 113 18411416228591793509 12616971 3 13829837037561443240 12730499 353 18342177744251172578 12916748 109 18335421253819319282 13073987 5 18261388889415999114 13140716 1 18119812662756831945 13533116 47 17846499210788931482 13782708 43 18272086050896300958 13862211 1 18335976514985052939 14123256 10 18260545623699827550 1420 363 18334577940647582402 14251764 18 17632295687795529022 14840074 17 18343295985666623303 14849402 71 17774439519931693056 14933364 13 18131633382901061610 15131766 46 14834402628354933632 15142383 8 14333129646275617306 15183329 4 16702307858128175082 15716309 27 17989487415876866119 15849732 13 18342735247795432767 16087824 20 18191583061677122109 18335252 98 18411703180216114110 18608769 82 18335985358739661522 21150785 3 14707213227070549659 21236236 1 18411135793129342637 21267235 1 18335708234179251359 21521721 280 18273215330952675914 21641784 216 17822866281258346125 21781051 124 17822875167624925554 21792961 116 17749383729220529135 221357 26 18343862208960019608 23035841 295 17846497028143711415 23516275 137 16629425617116197742 23522609 53 17773901824417633408 23536379 177 16774080673916429882 23559900 14 18337385062442105528 23569914 152 17116045020973497799 23569943 247 18199751332262312838 23576562 1 12535043344504727993 2747138 104 18261682540303338393 283562 15 18335699382362878969 3178227 256 18260557739971329523 3383291 50 18114185267398463547 34797466 226 18130794473600650364 4325135 7 18273210915288348188 4340502 62 16298380262789443866 5104073 3 18263358084122726512 5758199 1 18202002144174634130 59682541 35 18335139846781520080 59755656 215 18333447625720555446 59755656 520 15195277634395385373 9663363 56 18333726932107546589 9862886 166 16805327712620773435 9996256 80 18201435865948319886 > 522.58 20.63 1.94 1.12 8.8 0.86 0.13 -4.37 0.81 0.65 -0.39 -1.42 -0.11 0.95 > 1136.297 > 286.1 > 2 5 10 $$$$