68504999 -OEChem-04262411363D 70 74 0 1 0 0 0 0 0999 V2000 1.8064 7.1760 0.6311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 2.2309 1.7209 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -0.7240 -1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -4.3881 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5197 -2.0559 -0.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 -0.8768 1.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -0.8236 0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5020 0.6026 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -2.0052 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 0.3571 -0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 1.5379 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -0.8913 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -2.0989 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 0.3978 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4621 -2.1038 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 0.3866 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0432 -0.7861 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4666 -1.3369 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5542 -0.7921 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0280 -0.1405 -2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 1.0639 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 -0.9562 2.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -0.8220 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -2.0103 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 0.3166 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 -0.8387 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 -3.1867 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.8559 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -3.2120 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 -2.0455 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 2.8756 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 3.1945 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 3.8867 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 4.5246 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 5.2168 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -5.5375 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1032 -0.8152 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 5.5357 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 -0.9686 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -2.1153 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 -3.0268 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 1.2616 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1388 0.5578 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 -2.9468 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -2.2855 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 0.4286 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 1.2988 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5340 -1.3853 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6567 -1.8089 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2545 -2.0915 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 -0.1381 -3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1244 -0.1631 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4913 1.3240 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1455 1.9399 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9210 1.1936 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1162 -2.0121 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 -0.4457 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -0.4783 3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -4.0707 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 0.0744 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 1.4394 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 3.6524 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 4.7579 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 5.9942 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 -6.3808 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 -5.7895 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 -5.4298 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -0.4359 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 -0.0791 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1594 -1.0106 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 32 1 0 0 0 0 3 19 2 0 0 0 0 4 29 1 0 0 0 0 4 36 1 0 0 0 0 5 30 1 0 0 0 0 5 37 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 8 55 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 23 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 11 31 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 38 2 0 0 0 0 34 63 1 0 0 0 0 35 38 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 68504999 > 1.2 > 9 51 61 31 76 32 36 73 68 57 16 50 59 52 7 63 14 69 28 40 37 48 70 78 30 4 71 21 46 41 23 25 34 45 24 62 77 29 5 18 53 49 27 15 56 11 64 3 8 72 47 67 55 65 54 75 22 13 66 10 58 35 17 44 60 74 1 2 38 33 20 39 12 19 43 6 42 26 > 40 1 -0.18 10 -0.62 11 -0.6 12 0.3 15 0.37 16 0.37 17 0.33 19 0.57 2 -0.19 21 0.27 22 0.3 23 0.72 24 0.31 25 0.41 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.08 31 0.1 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 0.28 38 0.18 4 -0.36 5 -0.36 55 0.36 59 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 64 0.15 7 -0.84 8 -0.9 9 -0.62 > 10.2 > 12 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 4 7 9 10 23 cation 5 8 17 18 20 21 rings 6 24 26 27 28 29 30 rings 6 31 32 33 34 35 38 rings 6 7 12 13 14 15 16 rings 6 9 10 23 24 25 26 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 04154DA700000009 > 144.1186 > 60.933 > 10290309 65 17762069034961205248 11062273 29 18268159819390674468 11115154 58 18263366893253884041 11331351 85 17701558207100511248 11386260 185 18411975880036887773 11411753 29 17895771702763111355 11411753 3 17968662743800388163 11720765 8 18411134723539983504 12166972 35 18273216374176015891 12440610 7 17752486731338843595 12664476 115 17749115487586404243 13540713 4 17970357125283312259 13835254 42 18195252122928983378 13878862 14 18264193863700695549 14068700 675 18059853909491563499 14400156 413 18260829289822113724 15082195 135 18126561456459188451 15183329 4 18334857165441868123 15198563 99 18195826080799682612 15351339 4 17678454169604242810 15400415 2 17619356849419199769 15439362 3 18122064466934679780 15629462 23 17762887771744408151 15968369 26 18194396925614231842 15979999 66 18410852131813870468 16988056 13 18409165532611551484 18365409 1 16987989635125755886 18681886 176 18342739607061085666 19311894 1 17978229357507043537 21033648 29 17531246214549175283 21133410 127 17681555067288653245 21968339 14 18199747106151085273 23516275 100 17752468014494510709 23559900 14 18338520845047714610 23569914 2 17392431806707818453 23576562 1 18342457101096954559 24771293 8 18273501165764154338 24771750 20 17974027312017883782 376196 1 17973442397332594538 4015057 19 18335712623989698195 4046055 25 18122069702319848492 4046055 4 18048324336511357926 44317340 157 18338517551767718427 4760202 170 18336815396067461325 508180 173 18042681698688380881 58902169 19 18202559558785395815 6004065 56 18410013247676542866 6695519 79 17619092936784347923 6697151 62 18334847282558551179 9981440 41 17617386520834708688 > 729.12 19.68 8.26 1.63 39.88 13.87 0.1 -12.51 10.58 -19.71 -1.15 3.08 0.36 1.2 > 1570.18 > 404.2 > 2 5 10 $$$$