24816809 -OEChem-04262400023D 56 58 0 0 0 0 0 0 0999 V2000 -0.0018 2.5545 -1.3897 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 1.8346 0.4104 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -4.1398 1.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 1.5509 1.5121 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4162 0.1435 2.8526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -0.2993 0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5451 -0.3394 -0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 0.3931 1.8045 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4459 -2.7108 -0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 0.8114 -0.9327 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0068 1.0642 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9639 -0.1215 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 1.7851 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 -1.0718 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 0.8318 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -1.0266 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -0.6753 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -2.0780 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -1.3754 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -2.4268 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -2.7780 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 -3.1578 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 -3.3820 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -1.5490 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 -4.4679 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -0.2883 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 2.1585 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 3.0056 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 2.6394 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 4.3335 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 3.9673 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 4.8145 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8005 1.7568 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2452 0.7168 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9147 -0.6646 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 0.2477 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 2.2291 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 2.6077 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -1.8439 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 -1.5751 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 0.4995 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 1.3753 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 -2.3621 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -1.1044 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -3.5944 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 -3.8368 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 -2.6466 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 -1.4679 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -1.6663 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -4.9717 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -4.0547 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -5.2195 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 0.6190 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 4.9925 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 4.3413 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 5.8484 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 26 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 24816809 > 1 > 1 54 82 102 154 13 49 158 94 172 104 152 150 173 23 14 10 89 163 114 73 20 119 107 191 29 109 141 159 151 58 164 185 121 18 180 86 87 74 170 147 177 127 85 63 26 69 169 59 28 70 16 64 51 62 153 118 174 137 43 95 65 36 186 41 142 126 105 57 22 97 37 167 176 143 168 31 181 91 67 40 111 32 4 93 182 53 139 184 188 117 155 166 171 7 161 30 78 98 81 110 175 160 71 9 76 50 60 189 27 38 115 33 146 11 3 34 100 108 132 19 90 120 138 55 80 113 24 88 112 101 52 12 183 149 84 61 5 192 47 83 134 162 48 106 77 165 2 131 144 44 68 8 92 135 145 45 148 124 128 140 156 6 123 21 125 39 116 129 25 56 35 66 72 15 178 75 122 179 130 79 190 133 46 103 96 42 17 157 187 136 99 > 35 1 -0.19 10 -0.55 14 0.37 15 0.37 16 0.1 17 0.13 18 -0.15 19 -0.15 2 -0.19 20 0.09 21 -0.15 22 0.54 23 0.3 24 0.36 26 0.57 27 0.12 28 0.19 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.52 43 0.15 44 0.15 45 0.15 5 -0.52 53 0.37 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.84 8 0.91 9 -0.66 > 10.2 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 7 cation 6 16 17 18 19 20 21 rings 6 27 28 29 30 31 32 rings 6 7 11 12 13 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017AACA900000001 > 104.9461 > 50.828 > 10673678 19 18343305877714588805 10675989 125 18341331175737195705 11370993 70 18122902307009942997 12107183 9 18047169024938089168 12166972 35 18200871752133030107 12788726 201 17540817191905732787 12925494 130 18336542717347621053 13402501 40 18259699008273480636 13583140 156 18261125049617912075 13590594 115 18051140198390358818 138480 1 18338232657200305918 14117953 113 18412255147685335460 14150022 121 17251711605416723434 14468879 13 17970630912052038033 15081414 286 18411980217832218742 15082195 135 18195498529582196839 18681886 176 18268984298187286371 19930381 70 18408600392403865069 20715895 44 18411974793573717625 2132832 1 17986955150345594027 23227448 37 18266455589247053311 244849 19 17895773854341370731 463206 1 17617091408963124365 5171179 24 17983569716301822530 5265222 85 17974579288235704604 9981440 41 17907855455263262858 > 600.6 9.74 6.63 1.42 12.68 1.89 -0.67 1.44 1.78 -10.51 0.54 0.72 -0.08 1.08 > 1277.842 > 333.8 > 2 5 10 $$$$