69221750 -OEChem-05042415083D 45 48 0 0 0 0 0 0 0999 V2000 4.1619 1.0753 -1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -2.0738 1.2702 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 0.1017 0.7196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 0.4656 -0.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -1.7676 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -1.2177 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -1.5867 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8642 -0.8582 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -1.4831 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.8735 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -3.1497 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 2.2922 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 -1.3712 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -0.2369 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -2.6335 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 -3.6347 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -2.7443 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -0.1408 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 -2.5374 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 -1.2910 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 3.0900 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 2.8690 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 4.4647 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 4.2435 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 5.0414 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 2.2096 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 -2.2940 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -0.6385 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -3.0287 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 -3.8796 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -0.6953 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 0.6259 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -3.6101 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -4.7012 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2226 -3.1146 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -3.4329 -0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 -1.2226 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 2.6699 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 2.2759 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 5.0859 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 4.6931 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 6.1116 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 3.0912 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 2.3537 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 2.1591 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 29 1 0 0 0 0 3 6 2 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 69221750 > 0.8 > 2 16 34 30 40 24 6 10 17 37 5 7 35 14 21 32 38 13 8 12 26 28 29 9 3 36 31 15 39 33 20 1 4 25 19 18 22 27 11 23 > 38 1 -0.36 10 0.62 11 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 29 0.4 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 6 0.41 7 0.51 8 0.31 9 -0.14 > 5 > 8 1 1 acceptor 1 2 donor 3 2 3 6 cation 3 3 4 10 cation 6 12 21 22 23 24 25 rings 6 3 4 5 6 8 10 rings 6 5 8 11 13 16 17 rings 6 9 14 15 18 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04203D7600000002 > 97.331 > 40.769 > 10940486 97 18048882888666616742 11045515 52 18410013277487527935 12173636 292 17979058397816185887 12553582 1 18410566314846763155 12788726 201 18263638477079252307 13402501 40 17762334013364586312 13690498 29 18126593174904037646 138480 1 15457339229699092121 13965767 371 16533386274505832200 14790565 3 18196092141059957761 14955137 171 18337410313346435091 15210252 30 17969499497059281092 15297060 5 17264399947540228872 15420108 30 17326594922308686914 15475509 8 18273498958103841999 15664445 248 18195238056077606874 19930381 70 18122627429303004300 20642791 105 17831274139538694649 20775438 99 17838007720635993261 21033650 10 18191889837773046222 2132832 1 18043226017026121618 22907989 373 18268139873208590813 23557571 272 18200010886020266170 23559900 14 17689992762426991669 24771750 20 17468199285609307605 3298306 158 17113260499075546916 340366 18 17472704628762102926 397830 11 14383527320725100361 4353968 344 18341061787620414908 463206 1 18120944059795052318 474 4 16968012238634672689 532947 4 17690841585071221409 5895379 119 18264764356033406882 6669772 16 17116918565776140261 7164475 11 18410570644105095550 9981440 41 17402318279560472537 > 514.26 7.83 6.77 1.27 5.99 7.9 0.21 -6.94 -3.8 -5.1 0.02 0.46 0.06 -0.81 > 1139.664 > 272.7 > 2 5 10 $$$$