44263365 -OEChem-03232314353D 71 75 0 1 0 0 0 0 0999 V2000 -2.2010 -0.8595 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4243 0.2039 -1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8993 0.5735 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -3.0722 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7401 -2.3626 0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 -0.0298 -1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 2.5403 -1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 2.9546 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 0.7407 0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1142 -0.3149 -0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9946 0.8753 0.4131 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2284 -0.4517 0.5766 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6633 -0.4799 0.0052 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3198 -1.6489 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 0.9342 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8040 -1.4604 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 0.0396 0.2508 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2069 2.0909 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 1.8742 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 1.9604 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.3958 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -1.3861 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -1.0554 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -1.1146 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8422 0.9080 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -1.4510 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4246 -0.0726 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 -0.7510 -0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4010 -1.7583 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7445 -1.6115 -0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0672 0.7503 -0.8283 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1974 -0.1518 -0.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4083 2.1906 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 0.4005 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 0.0918 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 1.1878 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -2.1982 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -2.2945 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 1.2901 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 -1.1151 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -2.4285 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 0.2083 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 2.7907 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 2.5370 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 2.8999 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.8571 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 2.9417 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 1.6877 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 1.3183 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 2.1196 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -1.0124 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -2.4099 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -0.3930 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 -1.2728 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -2.0002 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4847 -0.5611 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 -1.1639 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -2.1436 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.6362 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2466 1.9018 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1702 -1.9676 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 -2.0129 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -0.9859 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 -1.6448 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -2.0345 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8194 0.6065 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5559 0.1603 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -3.1915 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7917 -2.0245 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -0.2964 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7234 3.4831 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 27 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 68 1 0 0 0 0 5 30 1 0 0 0 0 5 69 1 0 0 0 0 6 32 1 0 0 0 0 6 70 1 0 0 0 0 7 33 1 0 0 0 0 7 71 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > 44263365 > 0.8 > 1 13 2 5 18 22 23 4 20 24 21 3 10 15 17 11 9 19 6 14 7 16 12 8 > 22 1 -0.56 17 0.28 2 -0.57 25 0.06 26 0.06 27 0.45 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.34 32 0.28 33 0.66 4 -0.68 5 -0.68 6 -0.68 68 0.4 69 0.4 7 -0.65 70 0.4 71 0.5 8 -0.57 > 6.2 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 33 anion 5 11 12 17 19 21 rings 6 13 15 22 25 26 27 rings 6 3 28 29 30 31 32 rings 6 9 10 11 12 14 16 rings 6 9 10 13 15 18 20 rings > 33 > 12 > 0 > 0 > 0 > 0 > 1 > 3 > 02A367C500000001 > 106.1085 > 86.501 > 10940486 97 18187929551207569639 11135926 11 16845578603946538775 11456790 92 12252177520646430228 11719270 70 18201996604236865734 12166972 35 18335706082490923988 13690498 29 18340763862450208543 13782708 43 16128101049053600772 13811026 1 18343579651350883096 14118638 360 17821441353539805043 14294032 229 17604705552141518876 14856354 85 17967536800643263295 14933364 13 18409730672633692742 150020 25 18342739611418875820 15064986 266 18412267242808859737 15082195 135 18265060296297011604 15183329 4 18409445856299162841 15361156 5 18191031307568745607 1577012 14 17749387035801774729 16994733 274 17240760653432618116 17844677 252 18336548304382070233 18681886 176 18342172293462550368 20105231 36 18261398879869366819 21033650 10 17895195472212245409 21150785 3 17603588555906991110 21267235 1 18202008758371333898 21279426 13 18413386523015948016 21424621 283 17458346295097495193 21792961 116 18272374152474545819 221357 26 18273217491685274392 22393880 68 18410285917816724859 23081809 10 17313379015643390978 23559900 14 18343015614291032608 23569914 152 16837416696899310213 23576562 1 18190185766162940596 3004659 81 18410291428396928520 4073 2 18113901601793109834 4098825 35 18409168813744525765 445580 37 18333452040988802661 484989 97 18271250525095941978 504843 32 14779558914714403273 5283173 99 18409163307860294065 59755656 215 18410855439091240294 > 632.17 22 2.63 1.26 0.05 0.44 -0.1 -0.7 10.02 3.26 -0.11 -0.72 0.01 1.89 > 1350.22 > 344.8 > 2 5 10 $$$$