@MOLECULE DB07573 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6604 2.0856 -0.3763 O.3 1 noname -0.3786 2 C1 -5.8615 1.3601 -0.7982 C.3 1 noname 0.0595 3 C2 -3.3264 1.5318 -0.5374 C.3 1 noname 0.0595 4 C3 -5.6703 -0.1599 -1.0839 C.3 1 noname 0.0220 5 C4 -3.2438 0.5837 -1.7425 C.3 1 noname 0.0220 6 N1 -4.3384 -0.4709 -1.6979 N.3 1 noname -0.2960 7 C5 -3.8694 -1.7689 -1.1926 C.3 1 noname 0.0268 8 C6 -2.7294 -2.2687 -2.0859 C.3 1 noname 0.0906 9 O2 -3.2008 -2.4730 -3.4113 O.3 1 noname -0.3892 10 C7 -2.0603 -3.4414 -1.4431 C.3 1 noname 0.0806 11 O3 -0.9649 -3.7868 -2.3054 O.3 1 noname -0.2736 12 C8 -0.3816 -4.9019 -1.8255 C.2 1 noname -0.0105 13 C9 0.7405 -4.7726 -0.9216 C.2 1 noname -0.0380 14 C10 -0.8773 -6.2006 -2.2313 C.2 1 noname -0.0386 15 C11 1.3313 -5.9444 -0.3824 C.2 1 noname -0.0605 16 C12 1.2582 -3.4538 -0.5690 C.3 1 noname 0.0077 17 C13 -0.2832 -7.3678 -1.6869 C.2 1 noname -0.0596 18 C14 0.8078 -7.2232 -0.7673 C.2 1 noname -0.0795 19 C15 -0.7734 -8.6926 -2.0561 C.3 1 noname -0.0019 20 H1 -6.5325 1.4345 0.0576 H 1 noname 0.0579 21 H2 -6.1339 1.8238 -1.7463 H 1 noname 0.0579 22 H3 -2.6852 2.3863 -0.7535 H 1 noname 0.0579 23 H4 -3.1541 0.9335 0.3573 H 1 noname 0.0579 24 H5 -5.6673 -0.6641 -0.1176 H 1 noname 0.0454 25 H6 -6.4071 -0.4336 -1.8392 H 1 noname 0.0454 26 H7 -3.4414 1.1890 -2.6272 H 1 noname 0.0454 27 H8 -2.3003 0.0459 -1.6497 H 1 noname 0.0454 28 H9 -3.4530 -1.5771 -0.2036 H 1 noname 0.0458 29 H10 -4.7049 -2.4593 -1.3076 H 1 noname 0.0458 30 H11 -1.9421 -1.5356 -2.2620 H 1 noname 0.0638 31 H12 -3.2633 -3.4147 -3.5871 H 1 noname 0.2106 32 H13 -1.6284 -3.1111 -0.4984 H 1 noname 0.0599 33 H14 -2.7549 -4.2812 -1.4607 H 1 noname 0.0599 34 H15 -1.6955 -6.2993 -2.9446 H 1 noname 0.0653 35 H16 2.1680 -5.8641 0.3115 H 1 noname 0.0626 36 H17 1.2963 -3.3567 0.5160 H 1 noname 0.0280 37 H18 2.2608 -3.3353 -0.9798 H 1 noname 0.0280 38 H19 0.6039 -2.6849 -0.9798 H 1 noname 0.0280 39 H20 1.2573 -8.1214 -0.3438 H 1 noname 0.0625 40 H21 -0.9855 -9.2660 -1.1537 H 1 noname 0.0279 41 H22 -1.6849 -8.5916 -2.6451 H 1 noname 0.0279 42 H23 -0.0156 -9.2093 -2.6451 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 2 19 17 19 1 20 17 18 1 21 2 20 1 22 2 21 1 23 3 22 1 24 3 23 1 25 4 24 1 26 4 25 1 27 5 26 1 28 5 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 @SUBSTRUCTURE 1 noname 1