@MOLECULE DB00809 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2904 -1.8803 1.4958 O.2 1 noname -0.2918 2 C1 -1.8013 -1.5089 0.3858 C.2 1 noname 0.0480 3 N1 -2.6028 -1.4776 -0.7792 N.3 1 noname -0.0642 4 C2 -0.3409 -1.1169 0.4591 C.3 1 noname 0.0810 5 C3 -3.9878 -1.9616 -0.6788 C.3 1 noname 0.0310 6 C4 -2.0646 -1.0220 -2.0480 C.3 1 noname 0.0033 7 C5 -0.0627 0.3419 0.3259 C.2 1 noname -0.0489 8 C6 0.5877 -1.8380 1.4768 C.3 1 noname 0.0584 9 C7 -5.0067 -2.0400 -1.7739 C.2 1 noname -0.0283 10 C8 -2.3552 0.4647 -2.3594 C.3 1 noname -0.0519 11 C9 -0.7835 1.3763 1.0360 C.2 1 noname -0.0533 12 C10 0.9041 0.6825 -0.6880 C.2 1 noname -0.0533 13 O2 0.6089 -3.2295 1.1948 O.3 1 noname -0.3951 14 C11 -6.3503 -1.6761 -1.4292 C.2 1 noname -0.0180 15 C12 -4.6567 -2.4997 -3.0906 C.2 1 noname -0.0180 16 C13 -0.5811 2.7483 0.6773 C.2 1 noname -0.0596 17 C14 1.1132 2.0453 -1.0480 C.2 1 noname -0.0596 18 C15 -7.3485 -1.7771 -2.4474 C.2 1 noname -0.0006 19 C16 -5.6794 -2.5628 -4.0843 C.2 1 noname -0.0006 20 C17 0.3530 3.0506 -0.3667 C.2 1 noname -0.0614 21 N2 -6.9610 -2.1992 -3.7082 N.2 1 noname -0.2537 22 H1 -0.0397 -1.5277 -0.5046 H 1 noname 0.0471 23 H2 -3.8492 -3.0037 -0.3907 H 1 noname 0.0486 24 H3 -4.4299 -1.2560 0.0246 H 1 noname 0.0486 25 H4 -0.9845 -1.1191 -1.9380 H 1 noname 0.0433 26 H5 -2.5914 -1.6131 -2.7971 H 1 noname 0.0433 27 H6 1.6095 -1.4971 1.3093 H 1 noname 0.0575 28 H7 0.1407 -1.7542 2.4674 H 1 noname 0.0575 29 H8 -2.4631 1.0171 -1.4260 H 1 noname 0.0243 30 H9 -1.5301 0.8831 -2.9359 H 1 noname 0.0243 31 H10 -3.2770 0.5417 -2.9359 H 1 noname 0.0243 32 H11 -1.4765 1.1230 1.8383 H 1 noname 0.0625 33 H12 1.4813 -0.0964 -1.1862 H 1 noname 0.0625 34 H13 0.6164 -3.7228 2.0183 H 1 noname 0.2100 35 H14 -6.6046 -1.3340 -0.4260 H 1 noname 0.0642 36 H15 -3.6352 -2.7947 -3.3310 H 1 noname 0.0642 37 H16 -1.1251 3.5437 1.1868 H 1 noname 0.0622 38 H17 1.8336 2.3109 -1.8217 H 1 noname 0.0622 39 H18 -8.3952 -1.5344 -2.2641 H 1 noname 0.0839 40 H19 -5.4860 -2.8819 -5.1085 H 1 noname 0.0839 41 H20 0.4915 4.0924 -0.6558 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 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 8 13 1 13 9 14 2 14 9 15 1 15 11 16 1 16 12 17 2 17 14 18 1 18 15 19 2 19 16 20 2 20 17 20 1 21 18 21 2 22 19 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 8 27 1 29 8 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 20 41 1 @SUBSTRUCTURE 1 noname 1