53316045 -OEChem-04262400283D 68 72 0 1 0 0 0 0 0999 V2000 -4.9128 3.5025 2.1075 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3939 3.2459 0.0027 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8626 1.6718 1.4191 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 -0.6008 4.1380 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -0.2608 3.3701 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -2.1790 4.2421 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3699 -2.0358 -1.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 -2.6073 0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 4.4826 -1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 3.9536 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -2.5523 -1.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.3942 -2.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -1.1609 -2.4901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 -0.5664 -1.4214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2227 -2.9058 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 -1.9742 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 -1.3385 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -3.4447 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 0.4748 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 -4.3366 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 -2.7661 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 0.0142 -3.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -2.2500 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 1.0346 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 0.8696 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 1.0474 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 1.9890 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -2.3097 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -2.5930 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 1.8242 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 2.3838 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -1.6801 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 2.3032 -2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 0.7388 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -1.9633 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 3.2172 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -1.5071 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 2.5881 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.9152 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 1.6825 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -1.1915 3.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 4.9430 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7701 -2.2640 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -0.3345 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 -3.7732 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -4.3758 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -1.9296 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -4.5318 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -5.0347 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 -4.5821 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -0.2421 -4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 0.4160 -3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 0.7359 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.4431 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -2.4462 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 -2.9515 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 2.1291 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 3.1251 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 2.5579 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 -0.2194 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4725 -1.8304 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 -1.0190 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 1.4525 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 5.2249 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 5.8294 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9494 -3.3061 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1633 -1.5842 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2795 -2.0628 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 23 2 0 0 0 0 9 36 1 0 0 0 0 9 42 1 0 0 0 0 10 39 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 54 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 31 2 0 0 0 0 27 38 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 35 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 41 1 0 0 0 0 33 36 1 0 0 0 0 33 59 1 0 0 0 0 34 40 2 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 39 2 0 0 0 0 37 62 1 0 0 0 0 39 40 1 0 0 0 0 40 63 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 M END > 53316045 > 1.6 > 65 44 151 146 11 153 101 128 157 18 85 159 55 37 9 51 134 120 53 98 141 156 54 32 114 126 99 81 133 12 57 78 21 121 68 125 139 130 75 89 107 88 60 103 102 137 127 106 116 149 61 45 84 39 152 41 155 38 104 158 3 131 122 63 59 135 94 109 22 30 43 144 31 136 150 86 154 29 111 14 92 42 140 100 24 66 56 1 71 80 148 123 112 97 2 25 93 4 124 35 15 79 69 49 73 110 96 20 64 72 10 90 28 87 13 52 58 118 16 26 5 115 119 129 36 67 145 82 95 113 108 91 34 132 62 19 142 48 138 6 46 74 7 50 70 76 105 17 117 8 27 23 143 40 147 83 33 77 47 > 55 1 -0.34 10 -0.36 11 -0.52 12 -0.7 13 -0.82 14 0.53 15 -0.04 16 -0.12 17 0.55 18 0.51 19 -0.14 2 -0.34 20 0.14 21 -0.14 22 0.51 23 0.71 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 1.16 39 0.08 4 -0.34 40 -0.15 41 1.16 42 0.56 43 0.28 47 0.4 5 -0.34 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.43 8 -0.57 9 -0.36 > 11 > 10 1 10 acceptor 1 13 donor 1 8 acceptor 1 9 acceptor 4 11 12 13 17 cation 5 9 10 36 39 42 rings 6 11 12 14 15 16 17 rings 6 19 24 25 27 30 31 rings 6 21 28 29 32 35 37 rings 6 26 33 34 36 39 40 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D89CD00000041 > 112.1266 > 50.903 > 10675989 125 17908143531684153389 10985338 15 15770056130003331629 12107698 1 17986689245163545020 12156800 1 18059563741490522104 12788726 201 18129100194490189471 133893 2 17676203589270618590 13726171 33 17844828055360906744 14747281 78 16487254344111798048 14955137 171 17974591112180131566 15001296 14 18411141363480158741 15297060 5 17988645164506303794 16067690 210 16831752528985786648 20764821 26 18201719544517430299 21033648 29 17622987020470540857 23559900 14 17701277840378422343 3493558 16 18340762763054203250 50150288 127 15946005761379525452 508180 173 18123785082535946212 57527306 92 17753352884745506814 > 802.86 10.12 6.2 3.44 10.52 3.72 -3.05 5.01 -1.21 -0.84 -0.01 -2.76 -1.06 -5.23 > 1764.703 > 433.9 > 2 5 10 $$$$