53533488 -OEChem-04232403233D 51 53 0 1 0 0 0 0 0999 V2000 8.6174 -1.6563 0.1792 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 0.5589 1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 2.1553 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7227 0.0115 0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 1.1426 0.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 -0.6574 -0.4195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 0.0846 -0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -1.9845 -0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 -2.1457 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 1.1774 -0.5926 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0923 0.4180 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 2.6177 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 0.5759 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 1.7487 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -0.0354 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 -0.9613 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 1.0968 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 -1.6620 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4360 0.3962 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4741 -0.9832 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 -0.8919 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -0.6569 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 0.6478 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 -1.7328 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 0.8768 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3829 -0.1992 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8897 -1.5038 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3287 2.7046 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5499 -1.1423 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 0.6957 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 3.2614 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6301 2.6457 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 3.0951 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 2.7879 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 1.7506 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 1.1714 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.7280 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.8470 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -1.5032 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 2.1646 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -2.7360 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 0.9231 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 1.5057 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 -2.7603 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5108 -2.3868 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 3.7238 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1255 2.1169 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 2.7420 -1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5827 -0.7895 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3228 -1.6942 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5069 -1.7786 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 21 2 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 21 22 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 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 53533488 > 1.2 > 1 67 175 11 26 77 10 63 156 90 105 163 53 125 47 8 134 56 27 154 131 155 120 3 153 52 54 80 71 61 165 22 5 79 180 45 89 50 141 99 133 12 28 123 64 114 48 148 33 31 51 57 172 72 55 30 20 6 132 118 9 2 126 122 44 129 18 29 76 158 7 121 150 157 179 95 100 40 142 70 145 143 87 159 19 152 37 138 128 174 170 147 104 35 107 182 137 171 102 14 135 4 106 78 110 68 167 169 23 162 149 181 151 109 75 94 43 96 177 39 17 117 24 111 160 113 15 98 146 127 101 115 168 144 83 69 34 62 130 166 119 13 16 136 46 74 173 59 112 82 103 178 116 140 41 93 73 81 42 21 176 161 124 65 49 60 164 91 66 58 86 88 84 38 92 97 36 32 108 139 85 25 > 35 1 -0.19 10 0.44 11 -0.14 13 0.57 14 0.3 15 0.32 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.19 21 0.46 22 0.05 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.36 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.66 6 0.58 7 -0.71 8 -0.42 9 -0.23 > 8 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 7 9 21 cation 5 6 7 8 9 21 rings 6 11 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0330DB3000000001 > 92.4592 > 35.527 > 100830 39 18410010997050408573 10299344 5 18113618984729481890 10580692 12 18408887356053088290 10670039 82 18411132503348125689 10674148 151 18113616790560006090 11408170 108 15769509621332659734 11719270 70 17846501422470379126 12664476 115 18201999928820783433 13885169 127 18408322168221336701 14123256 10 11097854099273582438 14251752 14 18342739611123385384 14251764 18 18343865537042696510 1454969 45 11674880008753000258 14856354 85 15864076481359021443 14933364 13 18408605876633782301 15142383 8 18412540995144325788 15183329 4 17274833470804746067 15537594 2 14779542422029111416 15840311 113 17677335034186274493 18608769 82 18340491170855574323 19611394 137 17896898732336075779 19841028 212 18264487292389763594 20281389 69 18411699911192471265 21095086 128 17095241427599208795 21315759 40 18201443609858646637 21315763 28 18334859441689502549 21792961 116 18272369750850174113 22224240 67 14707206651539053345 23536379 177 18409168826887728008 23559900 14 17988072400331006664 2838139 119 17703785916965223013 3004659 81 18410855473909810722 3009799 131 15698001833788305346 34797466 226 11386360435837914418 4073 2 18041565870516757778 4098825 35 18334576871786593620 4325135 7 8718828686836344610 4339292 15 15410601641710726407 504579 68 18261098708699244463 59682541 35 7853565803960953350 59755656 520 18336823182526878423 > 547.02 26.62 2.36 1 3.01 0.75 -0.27 -2.72 -0.15 0.75 0.47 -0.53 0.48 1.18 > 1165.143 > 308 > 2 5 10 $$$$