57345509 -OEChem-04262404083D 42 45 0 0 0 0 0 0 0999 V2000 -7.7855 -0.7054 0.5829 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 0.2151 -1.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -0.5787 -0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 1.4202 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 1.7039 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -0.4548 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 0.6279 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 -0.2715 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -1.1651 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 2.2721 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 2.8955 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 3.4482 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.7572 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 0.4599 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1662 -0.8505 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -2.1365 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.5075 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -2.7935 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.4790 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 -0.6109 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -0.0466 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -1.2072 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 -0.0786 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 -1.2394 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4741 -0.6750 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 0.2972 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -1.1811 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -1.2142 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.0440 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 3.1525 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 4.1323 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 1.2601 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 4.6778 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5957 -0.0961 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -2.4037 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.2627 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -3.5517 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0977 -2.9909 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 0.4199 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -1.6500 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 0.3607 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 -1.7036 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 14 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 M END > 57345509 > 0.8 > 1 12 16 6 15 10 4 5 9 14 11 13 3 7 8 2 > 39 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.48 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.15 40 0.15 41 0.15 42 0.15 6 0.4 7 -0.09 8 -0.3 9 -0.14 > 4 > 6 1 2 cation 1 3 acceptor 5 2 4 5 7 8 rings 6 20 21 22 23 24 25 rings 6 4 5 10 11 12 13 rings 6 9 15 16 17 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036B05E500000001 > 59.073 > 30.54 > 10673678 19 17534924170954589396 10693767 8 13118267167161472640 1100329 8 18341045315493094734 11265709 11 18342455903096029132 11456790 92 18271258157975286953 117089 54 17836650721894353022 11796584 16 17676486116330051043 12107183 9 18271254803252777273 12516196 113 18412823556051618370 12553582 1 18272930493043069982 12616971 3 17917710232338778767 12633257 1 18130791183065111623 12788726 201 18339089177201701758 13008946 282 17631440323916719401 13533116 47 18410576218898533097 13540713 5 17630029701483164055 13685833 64 18333733507312378947 13782708 43 18259984903531213335 13899415 154 18412268329018828278 13955234 65 18268145538387141720 14150023 24 17910098454995712792 14466204 15 18199190590416856105 14910302 57 17749103435570905959 15183329 4 15647052638226681747 15420108 30 17272837965223731908 15475509 35 18186803603591979947 15927050 60 17981041140010359318 17980427 23 16486673866481425780 17980427 26 17626929113275094052 1813 80 18059861627711252924 18222031 100 18131634456927871910 19301679 30 18126850395509480030 1979834 28 17560805394434207910 20369508 70 18411983572112019214 20567600 70 18409165524142715458 20832881 197 18335138670155691923 21033648 29 16486405465263682163 21033650 10 16153700969714891197 21049683 271 18261398871078842172 21065201 7 17458339784665390149 21304303 94 13406788900777586576 2132832 1 17917438613821993417 21344244 78 17632578249298811017 21421861 104 18271806856399401432 23559900 14 17967531307342778717 244849 19 18044346448864759213 249999 5 18269832189519601216 27425 322 13046809987818407286 2838139 119 11167930338787776682 3004659 81 17530966856701671730 314194 84 18409443674509069606 3411729 13 18128817628660792432 3421961 26 18410572911678905976 345986 75 18202280260560460888 376196 1 16552837176489459448 3886686 26 16825861865412050290 394071 54 18060136570280154714 4058900 60 17979085108419279816 4073 2 18120377824560544243 439807 62 17822294556997922411 5104073 3 18129670836957203211 8863177 126 18188781672666543163 9841814 1 18271534160282836564 > 497.25 16.15 3.61 1.24 23.8 3.4 0.05 -13.4 -2.51 -5.91 -1.91 -0.11 -0.22 0.01 > 1102.773 > 267.5 > 2 5 10 $$$$