71760111 -OEChem-04252405543D 66 70 0 1 0 0 0 0 0999 V2000 -4.1142 0.7005 2.2223 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 2.8510 -1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -5.3466 0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.6303 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 1.5891 0.3487 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3560 -3.2586 -0.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6607 1.8362 0.2855 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -0.7079 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 0.2685 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.0445 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -1.0838 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -1.9787 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 1.4267 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 2.3483 0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5961 -2.0741 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -3.2846 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -0.3926 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 0.7516 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 2.3458 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 3.4601 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -1.6420 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 3.1861 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -4.3415 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 0.7061 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 1.9160 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -1.7035 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -0.5448 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 -4.2353 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 1.1042 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 2.3313 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 0.7077 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 1.9347 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9513 1.1229 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5662 0.5926 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 0.4115 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 -0.2276 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -1.5347 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -0.1922 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 -1.9383 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -2.0261 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 2.7939 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -1.5977 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -2.4031 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -3.4641 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 -4.1251 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 3.4206 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 2.2766 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 4.1075 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 4.1303 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 -2.5624 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 3.6587 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 3.7405 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 3.1531 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 1.6364 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -2.6718 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 3.5628 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -4.2053 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 -3.3462 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 -5.1130 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 2.9634 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 0.0753 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 2.2577 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8907 0.8139 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6246 0.3380 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 1.0942 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3016 1.2470 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 71760111 > 1 > 2 17 25 24 29 26 7 31 4 22 11 18 13 15 6 30 27 14 5 9 28 3 8 12 1 10 19 16 23 20 21 > 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 -0.15 19 0.41 2 -0.68 20 0.28 21 -0.15 22 0.26 23 0.57 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 0.06 29 0.19 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 5 -0.81 50 0.15 54 0.15 55 0.15 56 0.4 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 0.05 8 0.18 9 0.27 > 6.6 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 5 7 10 13 17 18 rings 6 17 18 21 24 26 27 rings 6 25 29 30 31 32 33 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0446F8EF00000002 > 103.8066 > 55.995 > 10050765 1 18267865176381882504 10119406 146 18058744481349329822 10940486 97 18263087767798039910 1100329 8 18412825802176803745 11007060 377 18273492364469219296 11135926 11 18120931699327560677 11421498 54 17130709362614644761 11488393 25 17698165041282404567 11578080 2 16772087349898643306 11991303 11 18260556636059732983 12156800 1 18123779648906750399 12293681 25 17559418927477559222 13140716 1 18270683185955067072 13540713 4 17986103231367833248 13911987 19 18337382730802592597 14790565 3 18267589000819815096 14866123 147 18411418427367720618 15131766 46 15866638425599106846 15276724 80 18052541255471893623 15849732 13 18040439875898932644 15927050 60 18340206297779446006 16728300 4 17174318102475206610 17138139 8 17628600264259926975 18681886 176 18334853918145990345 19319366 153 17895194347110233730 19591789 44 18051413963969123898 19958102 18 18268999674660024558 20028762 73 18129936780830972719 20642791 13 18194956581522941306 20775438 99 17840550942327592069 21033648 29 18340473483326045345 21133410 90 16988002838065882379 21703447 108 17982159321813453202 22311459 1 18412263901102991200 23559900 14 18201432619338582264 23576562 1 18188215411203646948 283562 15 18127693716759708752 3178227 256 18337966592740755825 335352 9 18411703175984606500 3383291 50 18196088846704114426 340366 18 18334299789875702708 38695281 34 18267586810644372483 4258327 124 18042423446779175052 484989 97 18338792446860020943 563151 97 18053383202264483297 59755656 520 18335976502205750599 6669772 16 18270966721967908558 7164475 11 17978508959782476477 > 659.88 13.01 5.44 1.23 11.18 6.65 0.02 -3.83 2.11 -5.13 0.61 -1.41 -0.3 0.03 > 1436.216 > 363.7 > 2 5 10 $$$$