44537807 -OEChem-04262423203D 51 53 0 1 0 0 0 0 0999 V2000 -6.3471 -4.0440 -1.5810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 2.3345 0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5471 -3.4391 1.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 -3.4239 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 1.0516 0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 0.8834 -0.6993 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7916 1.8906 -0.2414 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4064 2.6031 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 1.5808 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 2.3920 -2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5616 0.3213 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 1.2901 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -0.9778 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 -1.6091 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 2.0156 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -2.9004 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 0.7266 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 2.9807 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.4027 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 2.6567 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 1.3677 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 -0.1452 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 -0.5138 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9834 -0.9821 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -1.7189 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3744 -2.1873 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8679 -2.5558 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 2.6257 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 2.1821 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 3.6696 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 2.2592 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 0.8949 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 3.3423 -2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 1.8370 -3.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 1.0351 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 0.0692 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 0.5463 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 0.7928 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -1.6913 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8607 -0.7959 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -1.8260 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 -0.9190 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 -0.0438 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 3.9861 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -0.6007 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 3.4125 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 -4.2835 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 0.1292 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 -0.7000 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -1.9913 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 -2.8297 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 47 1 0 0 0 0 4 16 2 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 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 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 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 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 M END > 44537807 > 1 > 1 83 15 57 79 88 107 114 60 91 38 13 99 22 34 63 93 16 77 50 87 75 29 14 30 108 95 73 8 36 105 84 46 40 25 42 11 78 27 61 3 86 56 23 18 49 26 69 72 103 21 85 71 20 58 76 92 47 53 102 12 104 70 101 24 52 4 74 67 6 2 44 81 54 112 106 5 66 80 90 45 98 82 33 109 94 97 51 59 9 37 32 68 10 7 110 111 55 64 89 48 96 19 43 28 41 31 65 39 17 62 113 35 100 > 33 1 -0.18 11 0.27 12 0.28 14 0.06 15 0.08 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.65 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 6 -0.81 7 0.27 9 0.27 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 3 4 16 anion 5 6 7 8 9 10 rings 6 15 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02A797CF00000001 > 71.1719 > 45.73 > 10622 236 18335700520671331688 10693767 8 18266170807171820419 11112241 14 13110969708551135629 11497681 19 18337957776100850358 11607047 403 18197486541063731248 11809386 21 18343586252884571513 12013929 27 17968098672212279327 13533116 47 18335143124337756912 1361 4 18340486780554777594 14251751 18 18130784555540020936 14347332 77 18411140242678706961 14951699 99 9871750208385651515 16989378 47 17967809423418044866 19303781 99 18260830380158640346 19958102 18 17895473743037520251 20028762 73 18339643339810908250 20775438 99 18044935916436226632 208703 8 18340758295365471050 21585481 104 17676754454029815725 21585483 132 18261943107301027418 23522609 53 18052576336902859849 23559900 14 17822585970777090664 23569943 247 18411983572893573123 2748736 6 7853315089772228991 2838139 119 13335559350996754429 34797466 226 16299232483370164485 3504750 166 18268994189554575985 373842 8 18341334465376260654 3986486 107 9366767656209030874 406291 66 18410570669880661514 439807 62 18410013277978222855 5104073 3 17561086933872429481 531348 171 18335984186635602005 5718773 13 18412259515355631402 5874358 3 17774140419079021639 60123966 16 16153995763384966116 7970288 3 18127406963906020191 86090 222 15480462410535754541 96874 4 18411132533127956130 > 529.06 21.39 4.87 1.71 8.17 3.63 0.85 28.57 0.83 2.9 0.64 0.64 -0.2 -6.25 > 1106.29 > 300.6 > 2 5 10 $$$$