49852748 -OEChem-04262418443D 49 52 0 0 0 0 0 0 0999 V2000 0.4354 2.2253 1.4522 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.1966 -2.3067 -0.1959 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.7605 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 1.7762 2.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 1.0590 -0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9232 -3.8426 -0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -4.2816 1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 1.8020 -0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 0.3330 1.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 -0.8016 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 2.2031 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 0.4881 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 1.1467 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 1.2063 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -0.5203 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 2.8995 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 3.5774 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 0.1169 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 4.0180 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 1.4045 1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 -0.3023 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 -0.0308 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 0.0264 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -1.6117 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 -1.3403 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -2.1308 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 -0.6370 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9738 -1.5713 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2128 0.4582 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0432 -3.4958 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2281 -1.4104 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4673 0.6189 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4750 -0.3155 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 0.4489 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -0.5642 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -1.5284 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 2.8077 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 4.2006 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 5.0389 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 0.0869 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 0.5689 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -2.2100 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 -1.7044 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 -1.6263 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7951 -2.4291 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 1.2221 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6609 1.4712 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4518 -0.1905 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2413 -4.7646 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 31 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 6 30 1 0 0 0 0 6 49 1 0 0 0 0 7 30 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 23 1 0 0 0 0 10 27 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 34 1 0 0 0 0 15 23 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 32 2 0 0 0 0 29 46 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 M END > 49852748 > 1 > 2 20 74 93 109 90 105 60 98 75 47 84 54 65 66 10 104 31 86 92 101 44 68 94 8 62 117 1 67 108 100 39 50 51 115 87 78 99 85 57 16 106 95 46 48 4 14 76 38 34 77 114 5 15 71 27 81 89 21 91 29 64 102 45 36 113 59 56 70 58 18 96 55 110 103 79 69 80 97 83 3 72 116 26 30 13 53 43 7 112 42 61 73 6 49 25 12 41 11 9 23 35 63 28 22 107 111 82 40 88 17 37 33 24 118 19 52 32 > 47 1 -0.24 10 -0.55 11 -0.2 12 -0.02 13 0.12 14 -0.11 15 0.36 16 -0.3 17 -0.15 18 0.62 19 -0.15 2 -0.19 20 0.77 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.09 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 0.63 31 0.19 32 -0.15 33 -0.15 34 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 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.57 6 -0.65 7 -0.57 8 0.33 9 -0.42 > 7.4 > 11 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 6 7 30 anion 5 1 9 13 18 20 rings 5 8 11 16 17 19 rings 6 12 21 22 24 25 26 rings 6 27 28 29 31 32 33 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 02F8B14C00000002 > 98.3834 > 55.88 > 10 15 10953450831136288529 10066227 49 18410855456577590879 10622 236 18341618053850511512 10951579 204 17022896805413416461 11475781 23 16733262460108127873 11719270 70 17918277558547883415 12144600 37 18261111928856695851 12166972 35 18342458119135870616 12977781 61 17678478538868755499 13533116 47 18341335565224822952 13540713 5 18128558019020110864 1361 4 18266740362806502983 13782708 43 18413385458591935509 14068700 675 18270400478132741008 14118638 360 18272097123074499000 14340393 91 18115020793198562205 150020 25 17967530186662613871 15183329 4 18187364324895022737 15188451 53 17917990525825085618 15475509 8 16298387929047240495 1577012 14 18130519595288024625 19301676 85 18188778232045026226 19304671 126 12108084240999004690 19841028 212 18410852127856766842 20157964 124 18335421330459473740 2026 5 18343861122550494519 20771845 140 16702305650346343023 21133410 58 18334569144571358834 21344244 78 18272360972169864360 21814621 53 17895197735891599465 21895439 516 18335416920403883871 22956985 138 16770730346433775190 23081809 10 17917441947033034889 23522609 53 17842869795820439217 255183 451 18339367362523322140 3633792 109 18408605872391972008 406291 66 18200875080390033654 4098825 35 18335417959790867549 437795 70 17095243583731021837 4403749 210 8790875290986989441 4874694 18 18191018100322127954 57359948 33 17385723621493568340 59682541 52 18187366544981547780 70251023 43 18334857187180228056 9555976 147 17201650930453596224 9831232 110 18334570226702196207 > 631.41 25.07 4.29 1.48 47.74 1.11 0.69 20.1 -9.79 -12.05 -0.13 0.63 -0.55 -0.99 > 1377.148 > 345.9 > 2 5 10 $$$$