@MOLECULE DB00810 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.3914 -1.7045 -2.5448 O.3 1 noname -0.3847 2 C1 1.2791 -2.2118 -1.7550 C.3 1 noname 0.0943 3 C2 0.1746 -2.8393 -2.6022 C.2 1 noname -0.0410 4 C3 0.7276 -1.0793 -0.8000 C.3 1 noname -0.0012 5 C4 2.0321 -3.2070 -0.8661 C.3 1 noname -0.0068 6 C5 0.3174 -2.8137 -4.0396 C.2 1 noname -0.0481 7 C6 -1.0080 -3.4689 -2.0304 C.2 1 noname -0.0481 8 C7 1.7024 -0.3832 0.2248 C.3 1 noname -0.0168 9 C8 0.2955 0.1651 -1.6171 C.3 1 noname -0.0404 10 C9 2.6212 -4.4492 -1.5409 C.3 1 noname 0.0013 11 C10 -0.6735 -3.3957 -4.8916 C.2 1 noname -0.0581 12 C11 -2.0090 -4.0481 -2.8808 C.2 1 noname -0.0581 13 C12 2.9597 0.0066 -0.3834 C.2 1 noname -0.0848 14 C13 1.0694 0.9767 0.4711 C.3 1 noname -0.0402 15 C14 1.2221 1.2494 -1.0164 C.3 1 noname -0.0223 16 N1 2.9164 -5.4981 -0.5370 N.3 1 noname -0.3031 17 C15 -1.8179 -4.0014 -4.2967 C.2 1 noname -0.0610 18 C16 2.6483 1.0224 -1.1964 C.2 1 noname -0.0849 19 C17 3.8078 -6.4560 -1.2830 C.3 1 noname -0.0018 20 C18 1.6763 -6.0530 0.1555 C.3 1 noname -0.0018 21 C19 3.6450 -7.9665 -0.9626 C.3 1 noname -0.0403 22 C20 1.0877 -7.3401 -0.4730 C.3 1 noname -0.0403 23 C21 2.1841 -8.4152 -0.6978 C.3 1 noname -0.0509 24 H1 3.0828 -1.3892 -1.9582 H 1 noname 0.2113 25 H2 -0.0409 -1.6468 -0.2751 H 1 noname 0.0342 26 H3 2.8928 -2.6549 -0.4888 H 1 noname 0.0312 27 H4 1.2835 -3.5900 -0.1725 H 1 noname 0.0312 28 H5 1.1918 -2.3450 -4.4911 H 1 noname 0.0626 29 H6 -1.1459 -3.5073 -0.9498 H 1 noname 0.0626 30 H7 1.9176 -1.0297 1.0755 H 1 noname 0.0350 31 H8 0.5745 0.0099 -2.6593 H 1 noname 0.0277 32 H9 -0.7351 0.4089 -1.3593 H 1 noname 0.0277 33 H10 1.8456 -4.8621 -2.1860 H 1 noname 0.0431 34 H11 3.5835 -4.1591 -1.9626 H 1 noname 0.0431 35 H12 -0.5584 -3.3779 -5.9754 H 1 noname 0.0622 36 H13 -2.8988 -4.5152 -2.4586 H 1 noname 0.0622 37 H14 3.9647 -0.3945 -0.2520 H 1 noname 0.0575 38 H15 0.0195 0.8773 0.7467 H 1 noname 0.0278 39 H16 1.7286 1.6166 1.0577 H 1 noname 0.0278 40 H17 1.0084 2.2255 -1.4519 H 1 noname 0.0346 41 H18 -2.5727 -4.4441 -4.9468 H 1 noname 0.0622 42 H19 3.3680 1.5316 -1.8375 H 1 noname 0.0575 43 H20 3.5176 -6.3419 -2.3275 H 1 noname 0.0430 44 H21 4.8170 -6.1931 -0.9660 H 1 noname 0.0430 45 H22 2.0087 -6.3353 1.1544 H 1 noname 0.0430 46 H23 0.9121 -5.2856 0.0318 H 1 noname 0.0430 47 H24 3.9562 -8.4945 -1.8639 H 1 noname 0.0279 48 H25 4.1769 -8.1282 -0.0250 H 1 noname 0.0279 49 H26 0.3985 -7.7530 0.2636 H 1 noname 0.0279 50 H27 0.7247 -7.0596 -1.4618 H 1 noname 0.0279 51 H28 1.8839 -8.9280 -1.6116 H 1 noname 0.0267 52 H29 2.2307 -8.9622 0.2439 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 8 14 1 14 9 15 1 15 10 16 1 16 11 17 2 17 12 17 1 18 13 18 2 19 14 15 1 20 15 18 1 21 16 19 1 22 16 20 1 23 19 21 1 24 20 22 1 25 21 23 1 26 22 23 1 27 1 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 @SUBSTRUCTURE 1 noname 1