B91GEH -OEChem-04022117373D 40 41 0 0 0 0 0 0 0999 V2000 -3.5339 1.1286 0.2441 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 -2.7415 1.3966 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 2.1763 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 1.0446 -1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -0.3855 1.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -1.7270 -0.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -2.8942 -1.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 0.4552 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 0.5822 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 1.6596 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -0.6043 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.5281 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 -0.4609 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 0.9069 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 2.0272 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 1.2845 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 -1.6217 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 0.7851 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 1.9055 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 -1.5292 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -3.5192 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -0.4692 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 0.3672 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 0.6436 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 1.5137 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 1.7714 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 2.5841 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -0.6758 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 -1.5354 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1720 -0.4136 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3144 0.4767 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 0.5160 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 2.5097 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 0.3153 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 2.2942 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5609 -1.6752 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -2.5736 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 -1.4996 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 -0.3746 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -4.4499 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 30 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 18 2 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 40 1 0 0 0 0 M END $$$$