43066813 -OEChem-05062422203D 61 65 0 0 0 0 0 0 0999 V2000 4.8357 -1.5352 0.6236 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 -2.5229 -0.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -1.3601 2.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 -3.3979 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 -1.7624 0.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -1.2067 -0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 1.0075 -0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 2.2178 -0.5317 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -1.6011 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -1.2101 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -2.6147 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 -0.7150 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -2.0992 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -2.1904 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0243 0.0294 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 1.8474 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 2.9966 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 -1.3776 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -0.2874 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 1.8289 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 3.0027 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 1.2649 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 0.2472 -1.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -2.6611 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6664 -0.4804 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 1.6307 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 3.9638 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 1.6091 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 -1.7639 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3207 -2.8543 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 2.5963 2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 3.7531 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 3.6452 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -0.7070 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 -2.0727 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.4296 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -2.8354 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 -3.5661 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 0.2098 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -0.5010 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -2.8830 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -1.2160 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 -0.2521 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 2.2581 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 1.2750 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6938 3.9398 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 2.7629 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 1.5441 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4255 -0.5018 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 0.3570 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -3.5568 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 0.7423 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 4.8575 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 2.1885 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 2.4462 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2578 -1.9143 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7247 -3.8531 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 4.4894 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 3.9962 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 3.8508 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 4.1291 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 49 1 0 0 0 0 24 30 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 31 1 0 0 0 0 26 52 1 0 0 0 0 27 32 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 43066813 > 1.2 > 2 145 126 53 115 149 104 40 20 133 114 77 67 94 42 111 146 100 71 48 84 27 65 79 18 106 127 151 98 141 78 123 140 124 86 47 118 25 29 14 110 46 4 93 135 69 117 101 144 147 11 87 45 61 119 90 108 136 89 21 73 112 37 128 105 74 7 12 152 76 88 150 142 22 31 38 64 75 132 139 72 82 125 57 116 35 138 59 51 95 15 102 36 130 92 155 26 120 10 137 153 55 50 56 122 131 81 68 121 43 134 41 143 52 148 39 66 17 54 80 97 103 109 62 6 70 154 113 28 16 32 129 3 33 99 44 49 13 91 23 83 1 19 34 63 107 96 5 60 58 30 24 85 8 9 > 43 1 1.5 12 0.36 13 0.36 14 0.57 15 -0.06 16 0.37 17 0.14 18 0.12 19 0.1 2 -0.65 20 0.1 21 -0.14 22 -0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.3 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.26 4 -0.57 43 0.37 48 0.15 49 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.57 8 0.05 9 0.06 > 7.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 8 cation 5 7 16 17 20 21 rings 5 8 15 22 23 28 rings 6 18 19 24 25 29 30 rings 6 20 21 26 27 31 32 rings 6 5 9 10 11 12 13 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 029125BD00000002 > 100.3683 > 55.929 > 10190206 1 18197519479041121884 10670039 82 18343034276577567508 11578080 2 13469036618582637947 12596602 18 17530961401866365899 12788726 201 18409730681261031770 13560911 43 18260266390807140024 13627167 48 18265074538471434060 14251764 38 18339083670831809348 14363568 33 18053104218362815441 14394314 77 18339089284576566273 14932702 115 18201431446200814848 15001296 14 18408322198619001784 15419008 145 18115290238757697832 15575132 122 18333450945745729589 15961568 22 18409735100787218852 16994733 274 15285904833718749079 17844677 252 18335987484711737862 19611394 137 17827650458620970099 21049683 271 18120940770382677799 21315764 268 18334290951048999542 21623110 236 18411987927362325145 21641784 216 18341907297969528956 22956985 138 17686903130870028315 23559900 14 18055915394791796422 329604 57 18413387639839093050 3493558 16 17969793058215880870 4144715 1 18261680285920969386 469060 322 18337966593167757451 6371009 1 18267571426071537512 7237137 82 18412544323179295731 > 645.44 15.29 5.3 1.54 10.38 3.21 0.23 -1.74 -2.94 -1.94 0.2 0.59 1.04 -0.9 > 1391.299 > 357.6 > 2 5 10 $$$$