@MOLECULE DB03626 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4163 0.8605 -2.6663 O.2 1 noname -0.2811 2 C1 0.2885 0.2821 -1.8112 C.2 1 noname 0.1076 3 C2 1.3760 -0.6349 -2.1272 C.2 1 noname 0.0621 4 C3 0.1234 0.4427 -0.3368 C.2 1 noname 0.0368 5 O2 1.6287 -0.8656 -3.4021 O.3 1 noname -0.2595 6 C4 2.1435 -1.2654 -1.2153 C.2 1 noname 0.0930 7 C5 0.8986 -0.2284 0.6059 C.2 1 noname -0.0258 8 C6 -0.8023 1.2008 0.3662 C.2 1 noname 0.0000 9 C7 2.5798 0.0772 -3.8743 C.3 1 noname 0.0425 10 C8 1.9919 -1.1560 0.2339 C.2 1 noname 0.0893 11 N1 0.4525 0.0581 1.8355 N.3 1 noname 0.0052 12 C9 -0.5778 0.9174 1.7178 C.2 1 noname -0.0590 13 C10 -1.8034 2.1065 -0.1896 C.3 1 noname 0.0807 14 O3 2.6997 -1.7712 1.0604 O.2 1 noname -0.2895 15 C11 0.9713 -0.4514 3.0435 C.3 1 noname -0.0531 16 C12 -1.3439 1.4694 2.8314 C.3 1 noname 0.0134 17 O4 -1.1560 3.1302 -0.9308 O.3 1 noname -0.2718 18 C13 -2.0817 3.9677 -1.4448 C.2 1 noname -0.0004 19 C14 -1.6843 5.0553 -2.2138 C.2 1 noname -0.0306 20 C15 -3.4322 3.7425 -1.2050 C.2 1 noname -0.0306 21 C16 -2.6373 5.9177 -2.7430 C.2 1 noname -0.0523 22 C17 -4.3853 4.6049 -1.7342 C.2 1 noname -0.0523 23 C18 -3.9879 5.6925 -2.5032 C.2 1 noname -0.0726 24 H1 2.9162 -1.8875 -1.6670 H 1 noname 0.0693 25 H2 3.0658 0.5590 -3.0259 H 1 noname 0.0535 26 H3 3.3283 -0.4339 -4.4797 H 1 noname 0.0535 27 H4 2.0752 0.8302 -4.4797 H 1 noname 0.0535 28 H5 -2.3931 1.5358 -0.9070 H 1 noname 0.0624 29 H6 -2.2942 2.6000 0.6492 H 1 noname 0.0624 30 H7 0.9584 -1.5409 3.0136 H 1 noname 0.0436 31 H8 1.9960 -0.1036 3.1743 H 1 noname 0.0436 32 H9 0.3604 -0.1036 3.8766 H 1 noname 0.0436 33 H10 -1.7548 0.6554 3.4286 H 1 noname 0.0293 34 H11 -0.6912 2.0825 3.4529 H 1 noname 0.0293 35 H12 -2.1577 2.0825 2.4440 H 1 noname 0.0293 36 H13 -0.6252 5.2319 -2.4018 H 1 noname 0.0650 37 H14 -3.7438 2.8897 -0.6020 H 1 noname 0.0650 38 H15 -2.3257 6.7705 -3.3460 H 1 noname 0.0623 39 H16 -5.4443 4.4283 -1.5461 H 1 noname 0.0623 40 H17 -4.7353 6.3687 -2.9181 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 10 1 12 8 12 2 13 8 13 1 14 10 14 2 15 11 15 1 16 11 12 1 17 12 16 1 18 13 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 6 24 1 27 9 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1