46360719 -OEChem-04252400593D 68 71 0 0 0 0 0 0 0999 V2000 3.9027 -0.7119 1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8507 -2.1081 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3985 2.3447 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9535 3.9759 -0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -2.6803 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -0.6754 -0.5908 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 -4.4753 -0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 -0.4066 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.8384 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -0.9198 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -2.7864 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -1.7181 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -3.5832 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -1.0121 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -3.1484 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 -2.2079 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 0.0925 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 -2.6579 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -4.8753 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 -4.0156 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 0.3381 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 0.6038 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -1.7132 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 1.0948 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4727 1.3606 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2610 1.6060 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 0.7087 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6954 0.5755 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 1.9401 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4221 3.3470 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5557 1.6734 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 3.0379 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1139 2.9046 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3318 4.4740 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3600 5.2659 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3458 6.1904 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 -2.4436 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -0.2681 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -0.2565 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -2.2230 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -3.4755 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -2.2594 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 -1.0105 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -4.2853 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -4.1726 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -1.0033 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -1.1663 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -5.9434 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 -4.4095 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -0.0543 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 0.4495 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4936 1.2831 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7463 1.7167 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -0.2058 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 -0.3428 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 2.0559 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 2.9081 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4273 3.7764 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5692 1.5651 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 3.9707 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 5.2573 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9747 4.9142 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3437 4.1008 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1102 5.6574 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4559 5.2337 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9265 7.1939 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6160 5.8047 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2730 6.2597 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 23 2 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 33 1 0 0 0 0 4 35 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 46 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 8 54 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 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 47 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 46360719 > 1.2 > 6 16 36 27 4 10 3 13 21 23 33 19 24 29 22 30 15 18 7 14 2 5 1 31 8 34 28 32 26 35 25 38 9 20 12 17 11 37 > 45 1 -0.57 12 0.37 13 0.37 14 0.57 15 0.41 16 -0.15 17 0.12 18 0.09 19 0.16 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.08 27 0.12 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 0.08 35 0.28 4 -0.36 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 59 0.15 6 -0.55 60 0.15 7 -0.62 8 -0.55 9 0.06 > 12.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 3 5 7 15 cation 6 17 21 22 24 25 26 rings 6 27 28 29 31 32 33 rings 6 5 9 10 11 12 13 rings 6 7 15 16 18 19 20 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02C3688F00000006 > 130.0496 > 55.823 > 10280341 67 18410849975961768852 10533779 1 18335411336397766893 10625338 131 18410005516813973032 10939801 23 18261674783682098061 11181472 205 18186801423103671830 11409948 8 18262252067196641587 11421887 103 18337662015062152325 11421887 45 18338504283987215125 11578821 258 18266176322417042684 11621639 254 18342167874917064767 12013929 29 18268709398978475087 12124843 1 17845649253645205237 12133447 93 18337685182779216644 12522641 68 18202279183088932399 12888983 3 17986663982293153480 13008946 113 18408601440713950266 13726171 33 18336266735364154377 14512766 119 18342748433097279950 14919807 6 18340783568028909382 15152005 290 18410293567449228847 15328684 2 17823396332310542354 15347591 1 18409730642675813411 155225 6 18265334998251753241 15530121 191 17984983959002308072 15538507 64 18412820288478727784 15604295 49 18268709601285738112 15803439 3 16845286125464401247 16126227 98 18409450267737094919 16994733 274 18261109716800313314 19053607 189 18268418062973423371 19304671 126 18057331591104996863 20691028 202 18338233769950393375 21057603 285 15647044963589948428 21057603 293 18339654347790359827 23516275 100 18265049137982682557 23522609 53 17604724390574428134 23569914 152 17699022691124125942 23569914 2 16085288124180507061 25242607 90 8502356820749319093 3525247 18 18194399996754497629 353859 123 17897162416520549781 3918712 181 18339924805395668513 393628 194 18408885106102785773 4366758 26 18261683644042141276 437795 171 17827632561592247141 4403749 210 18334010576185153951 44802255 64 17703513310547964182 44880568 143 18267311014136653830 4756326 101 15793116093421805991 5265222 85 18411419497505056563 5776283 40 18342172259451413745 5937810 71 18059868284583527602 6201320 82 18339938025352653912 6289498 60 18410290346313662296 636775 72 18338516473250742794 636783 97 18057045710167964113 6673363 416 18270679891994862295 > 697.46 34.29 8.32 1.02 45.55 5.8 -0.09 64.79 1.59 -16.61 1.1 1.61 0.14 0.9 > 1488.101 > 384.9 > 2 5 10 $$$$