70352875 -OEChem-05042414073D 45 47 0 1 0 0 0 0 0999 V2000 -0.9905 3.1009 0.3441 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -1.0415 0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 0.0039 0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 -3.7015 -0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -1.3920 0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4767 -2.2865 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 0.7234 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 0.5053 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -1.5141 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4937 2.1311 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 1.8914 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 0.0709 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -0.3505 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 0.7797 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 2.8396 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 2.3834 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -4.2201 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -4.4709 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 2.1657 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 0.1437 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 1.5121 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 0.0647 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 0.6612 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -1.6519 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 -2.0156 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -2.1218 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -2.1945 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -0.6071 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -2.0501 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -0.9931 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 -1.4312 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 3.9274 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 3.4538 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 -3.7279 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -5.2851 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 -4.1103 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -4.1325 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -4.3891 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -5.5307 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 2.7473 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 -0.5450 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5805 1.9013 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 1.2871 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 1.2448 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.1513 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 20 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 70352875 > 0.8 > 6 2 10 7 9 12 1 13 4 5 3 11 8 > 29 1 -0.2 10 0.1 11 0.1 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.27 18 0.27 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 0.06 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 5 0.37 6 0.27 7 0.1 8 0.1 > 4.4 > 6 1 2 acceptor 1 3 cation 1 4 cation 6 1 3 7 8 10 11 rings 6 7 10 12 14 15 19 rings 6 8 11 13 16 20 21 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04317FEB00000006 > 102.9552 > 30.477 > 10693767 8 17986377911273934319 10906281 52 18270421433341903620 10967382 1 18194118516970142425 11458722 379 18408323254885440545 11578080 2 16913405465907674154 116883 192 17762615487908188967 12293681 25 17843995648007257814 12553582 1 17185594066395217786 12715332 25 18340491165715971193 12788726 201 18200601298221846816 12839892 36 17978208484076229058 13140716 1 18266731579592582072 13690498 29 17906198465802560846 138480 1 17546164108604077415 14251757 5 18338810017106622172 14790565 3 18338522932354860321 14955137 171 16108700973556276721 15042514 8 18192717975775332499 15099037 51 18409450280310786324 15196674 1 18410009948788374301 15209289 33 18411419492619641673 16728300 4 17390482139951069218 16752209 62 18409163277679803192 16945 1 18123187067626111593 19591789 44 18410291458424704777 19930381 70 18123472670250925718 20028762 73 18201434822572344143 20602899 9 18202009836413439106 20775438 99 16762214972743474447 20905425 154 17837772222972682932 21267235 1 18411143537097893061 21307412 95 18057630723409699518 21478907 32 17905889528351667931 21524375 3 18187364315877514929 22849339 104 18195270968844974550 23366157 5 17613162870969712427 23402539 116 18342168951746190756 23419403 2 17324414693608430747 23557571 272 17913193536976412176 23558518 356 17900253414530486576 23559900 14 17764576629999472843 23566358 2 17832137221759709949 238 59 17610296586201284405 266924 87 18123753049905545756 2748010 2 18335986466814979889 283562 15 18271245997773774361 298252 57 18335420162191024170 3004659 81 18114465549112165188 3084891 72 18412543176275490624 3084891 8 18193556658012397332 3380486 145 17834411385357257977 352729 6 18411145752767858723 3759504 43 17385732421374960136 38695281 34 18339077082378455063 484989 97 18192146212939448919 532947 4 18196939859623136662 59025328 239 16549720082182696239 59755656 215 18195529194910568949 6138700 20 18194403282498749086 7164475 11 17832986422519018222 7364860 26 18122621648466817423 81228 2 17539402550348594641 9709674 26 18197214973800702500 > 461.35 7.75 5.09 0.96 3.93 6.23 -0.17 -3.93 2.36 -2.01 0.59 0.19 0.48 0.08 > 974.411 > 260.9 > 2 5 10 $$$$