68651219 -OEChem-04162408533D 48 50 0 0 0 0 0 0 0999 V2000 5.7291 -3.1162 -1.2089 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 -1.3111 -2.3603 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -1.7638 -0.6255 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 3.4260 0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 -2.7500 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 1.4269 1.5632 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -0.1851 0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 0.2633 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 -0.8047 -2.4508 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 -2.1067 2.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5125 -2.7282 -1.5946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 1.1418 2.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 2.7220 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4128 1.7499 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 0.3389 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 1.5988 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 2.5651 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 0.5852 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 3.9964 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 3.0244 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 4.1475 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -1.0199 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 0.9280 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -1.7377 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 -1.0557 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 0.2808 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 -1.2709 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -1.5752 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 -1.7942 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -2.0886 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -2.8868 3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 2.0846 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 0.5870 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 0.5934 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 0.7746 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 4.8847 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 3.1643 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 5.1399 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -1.5281 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 1.9847 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -2.7974 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 0.8881 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -1.5291 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 -3.5252 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 -2.9107 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -2.2507 4.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 -3.2078 3.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 -3.7573 3.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 17 2 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 18 1 0 0 0 0 7 27 2 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 26 1 0 0 0 0 9 28 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 43 1 0 0 0 0 11 28 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 34 1 0 0 0 0 18 26 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 68651219 > 1 > 2 124 17 128 140 120 41 117 22 4 133 168 109 66 143 132 77 29 53 141 59 72 39 153 96 76 171 48 164 5 99 25 149 16 54 157 82 63 138 114 78 55 68 172 116 21 83 28 93 131 1 42 146 102 13 74 151 49 169 50 135 85 137 79 123 113 31 7 110 173 67 144 89 107 71 101 108 115 112 156 75 61 58 47 90 158 127 121 65 118 12 73 8 163 167 27 46 37 34 166 152 105 69 88 98 45 92 94 35 126 104 91 33 14 64 119 52 100 62 6 142 26 111 20 36 129 87 97 9 130 40 19 15 24 134 136 148 38 10 154 106 161 44 3 95 60 145 139 162 170 103 57 159 80 30 147 160 86 18 56 43 125 122 32 84 23 165 150 51 11 81 155 70 > 42 1 -0.34 10 -0.73 11 -0.9 12 0.44 13 0.09 15 -0.14 16 -0.15 17 0.54 18 0.31 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.17 26 0.16 27 0.4 28 0.41 29 1.16 3 -0.34 30 0.54 31 0.3 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.4 45 0.4 5 -0.57 6 -0.73 7 -0.62 8 -0.62 9 -0.62 > 8 > 11 1 10 donor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 9 11 28 cation 6 13 14 16 19 20 21 rings 6 7 9 18 26 27 28 rings 6 8 15 22 23 24 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 041788D300000002 > 86.2123 > 55.822 > 10169797 241 18412255165102328882 10462674 369 16011017547008334547 10928967 22 18059565889153979494 11387372 6 18337402539312892729 117089 54 18339927116251519903 11991303 11 18118113672574741573 12422481 6 17632858646360049485 13008946 113 16964916023035529221 13103583 49 15626502808990221968 13383661 66 17703801293017033470 1361 87 18260263088167115375 13690498 29 18410854317841376580 13782708 43 18201153261933566446 14114211 68 16878489139350923635 14251764 30 18272651251217172782 14647877 103 9871452246021599866 14950920 106 15338823322265216895 15274700 232 16401418487122652582 15361156 5 18411136935374437293 15510800 12 18338505422046864866 16067689 391 18124601886263638322 1768 210 11314307269737338039 17909252 39 18337955713731448448 19246450 95 12031239317197770622 19309040 13 14274851041736265389 20156587 77 17913806952785232308 21307412 95 18127959828838686581 21716022 299 17824279300088051101 22288116 15 18262252015124497974 22440779 20 18200048264725615328 22849339 104 18191854635683070469 23569914 2 12317806149574813483 2748736 6 11530481151415647046 2838139 119 14201399374607911988 3737641 26 18273491291012166824 4058900 60 17402327071464937545 4330586 98 18260841436026985166 437795 150 18056212280527650510 44062 13 18198895920931795388 484985 159 17489023739302154785 513202 73 18343301448775281335 5309563 4 18338226176427043363 5365585 94 18335133198488727993 613672 6 18191843808117567537 6201320 221 17053273262975134103 6636798 310 15553295177282120279 7918774 8 18411983597723521642 > 574.52 16.09 5.02 2.34 17.79 3.21 0.48 -18.44 -6.42 -3.79 0.69 -1.47 -1.99 4.2 > 1249.022 > 314.3 > 2 5 10 $$$$