@MOLECULE DB04790 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2936 0.6068 1.4047 O.3 1 noname -0.3696 2 C1 -0.0210 -0.1308 0.2240 C.3 1 noname 0.1154 3 C2 -0.3743 1.9295 0.8773 C.3 1 noname 0.0768 4 C3 -1.0165 0.3529 -0.7888 C.3 1 noname 0.1154 5 C4 -0.4239 -1.5968 0.3609 C.3 1 noname 0.1163 6 C5 -1.1041 1.8415 -0.4703 C.3 1 noname 0.1163 7 O2 -2.2320 -0.3415 -0.4870 O.3 1 noname -0.3696 8 O3 -0.2928 -1.9991 1.7164 O.3 1 noname -0.2683 9 C6 -1.8928 -1.6589 -0.0483 C.3 1 noname 0.0768 10 O4 -0.3838 2.5779 -1.4477 O.3 1 noname -0.2683 11 C7 -0.6491 -3.2956 1.8375 C.2 1 noname 0.0088 12 C8 -1.0256 2.5006 -2.6328 C.2 1 noname 0.0088 13 C9 -0.6023 -3.9160 3.0805 C.2 1 noname -0.0067 14 C10 -1.0629 -4.0100 0.7193 C.2 1 noname -0.0266 15 C11 -0.5060 3.1472 -3.7481 C.2 1 noname -0.0067 16 C12 -2.2061 1.7742 -2.7377 C.2 1 noname -0.0266 17 C13 -0.9693 -5.2509 3.2052 C.2 1 noname -0.0163 18 C14 -1.4298 -5.3449 0.8440 C.2 1 noname -0.0431 19 C15 -1.1669 3.0676 -4.9683 C.2 1 noname -0.0163 20 C16 -2.8670 1.6946 -3.9580 C.2 1 noname -0.0431 21 C17 -0.9235 -5.8579 4.4213 C.2 1 noname -0.0747 22 C18 -1.3830 -5.9653 2.0869 C.2 1 noname -0.0478 23 C19 -0.6585 3.7003 -6.0596 C.2 1 noname -0.0747 24 C20 -2.3474 2.3413 -5.0733 C.2 1 noname -0.0478 25 N1 -1.2600 -7.0824 4.5357 N.2 1 noname -0.2743 26 N2 -0.5336 -5.1846 5.4752 N.3 1 noname -0.1371 27 N3 -1.2647 3.6272 -7.1789 N.2 1 noname -0.2743 28 N4 0.4541 4.3848 -5.9607 N.3 1 noname -0.1371 29 H1 1.0404 0.0245 0.0302 H 1 noname 0.0660 30 H2 -0.9990 2.4921 1.5711 H 1 noname 0.0595 31 H3 0.6533 2.2425 0.6926 H 1 noname 0.0595 32 H4 -0.8181 0.1526 -1.8417 H 1 noname 0.0660 33 H5 0.2165 -2.2829 -0.1935 H 1 noname 0.0661 34 H6 -2.1043 2.2736 -0.5039 H 1 noname 0.0661 35 H7 -1.9833 -2.3079 -0.9194 H 1 noname 0.0595 36 H8 -2.4929 -1.8531 0.8407 H 1 noname 0.0595 37 H9 -0.2779 -3.3558 3.9574 H 1 noname 0.0657 38 H10 -1.0995 -3.5235 -0.2554 H 1 noname 0.0650 39 H11 0.4197 3.7168 -3.6658 H 1 noname 0.0657 40 H12 -2.6136 1.2671 -1.8631 H 1 noname 0.0650 41 H13 -1.7542 -5.9051 -0.0329 H 1 noname 0.0623 42 H14 -3.7927 1.1250 -4.0403 H 1 noname 0.0623 43 H15 -1.6707 -7.0121 2.1847 H 1 noname 0.0630 44 H16 -2.8656 2.2788 -6.0302 H 1 noname 0.0630 45 H17 -1.3263 -7.3233 5.5143 H 1 noname 0.1888 46 H18 0.4371 -4.9250 5.5780 H 1 noname 0.1257 47 H19 -1.2036 -4.9250 6.1850 H 1 noname 0.1257 48 H20 -1.3988 2.6573 -7.4265 H 1 noname 0.1888 49 H21 1.3413 3.9037 -5.9226 H 1 noname 0.1257 50 H22 0.4246 5.3936 -5.9226 H 1 noname 0.1257 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 1 9 5 9 1 10 6 10 1 11 7 9 1 12 8 11 1 13 10 12 1 14 11 13 2 15 11 14 1 16 12 15 2 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 2 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 2 27 20 24 1 28 21 25 2 29 21 26 1 30 23 27 2 31 23 28 1 32 2 29 1 33 3 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 6 34 1 38 9 35 1 39 9 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 20 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1