@MOLECULE DB07283 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6809 -3.4224 0.5157 O.2 1 noname -0.2576 2 C1 -0.7672 -2.5695 0.4996 C.2 1 noname 0.0918 3 O2 0.5234 -2.9618 0.5554 O.3 1 noname -0.2177 4 C2 -1.0799 -1.2173 0.4242 C.2 1 noname 0.0076 5 C3 -0.0562 -0.2193 0.4041 C.2 1 noname -0.0539 6 C4 -2.4366 -0.7725 0.3639 C.2 1 noname -0.0054 7 N1 1.2807 -0.3798 0.3393 N.3 1 noname -0.0688 8 C5 -0.3692 1.1600 0.3228 C.2 1 noname -0.0193 9 C6 -2.7512 0.6212 0.3084 C.2 1 noname -0.0388 10 C7 1.8435 0.8402 0.1866 C.2 1 noname -0.1030 11 C8 1.9718 -1.6063 0.4171 C.3 1 noname -0.0228 12 C9 0.8408 1.8213 0.1599 C.2 1 noname -0.0216 13 C10 -1.7267 1.6165 0.2826 C.2 1 noname -0.0244 14 C11 3.2799 1.1415 -0.0751 C.3 1 noname 0.0157 15 C12 2.2926 -1.8965 1.8115 C.2 1 noname -0.0488 16 C13 1.0964 3.2471 -0.2106 C.3 1 noname 0.0178 17 C14 3.3896 2.2566 -1.1824 C.3 1 noname -0.0477 18 C15 3.6181 -2.0435 2.2037 C.2 1 noname -0.0591 19 C16 1.2727 -2.0259 2.7470 C.2 1 noname -0.0591 20 C17 2.2243 3.3083 -1.2953 C.3 1 noname -0.0488 21 C18 3.9235 -2.3197 3.5312 C.2 1 noname -0.0608 22 C19 1.5781 -2.3021 4.0746 C.2 1 noname -0.0608 23 C20 2.9036 -2.4491 4.4667 C.2 1 noname -0.0682 24 H1 0.7935 -3.0438 1.4730 H 1 noname 0.2216 25 H2 -3.2425 -1.5063 0.3602 H 1 noname 0.0631 26 H3 -3.7957 0.9319 0.2852 H 1 noname 0.0623 27 H4 1.2727 -2.3708 0.0780 H 1 noname 0.0523 28 H5 2.9144 -1.4576 -0.1097 H 1 noname 0.0523 29 H6 -1.9702 2.6779 0.2344 H 1 noname 0.0629 30 H7 3.6703 1.5571 0.8539 H 1 noname 0.0329 31 H8 3.7060 0.2253 -0.4837 H 1 noname 0.0329 32 H9 0.1765 3.6072 -0.6713 H 1 noname 0.0316 33 H10 1.4792 3.7273 0.6900 H 1 noname 0.0316 34 H11 4.2676 2.8406 -0.9064 H 1 noname 0.0270 35 H12 3.3705 1.7154 -2.1284 H 1 noname 0.0270 36 H13 4.4179 -1.9420 1.4701 H 1 noname 0.0626 37 H14 0.2333 -1.9106 2.4395 H 1 noname 0.0626 38 H15 1.7234 3.0800 -2.2361 H 1 noname 0.0270 39 H16 2.7002 4.2785 -1.1527 H 1 noname 0.0270 40 H17 4.9629 -2.4350 3.8387 H 1 noname 0.0622 41 H18 0.7783 -2.4036 4.8081 H 1 noname 0.0622 42 H19 3.1431 -2.6657 5.5077 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 2 13 9 13 1 14 10 14 1 15 10 12 2 16 11 15 1 17 12 16 1 18 14 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 3 24 1 28 6 25 1 29 9 26 1 30 11 27 1 31 11 28 1 32 13 29 1 33 14 30 1 34 14 31 1 35 16 32 1 36 16 33 1 37 17 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 @SUBSTRUCTURE 1 noname 1