@MOLECULE DB01183 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.8471 -1.9723 -3.9794 O.2 1 noname -0.2882 2 C1 1.3632 -1.0404 -3.3255 C.2 1 noname 0.1546 3 C2 0.6253 -0.3093 -2.1663 C.3 1 noname 0.1351 4 C3 2.7907 -0.5124 -3.5968 C.3 1 noname 0.0117 5 O2 0.0180 0.9471 -2.5722 O.3 1 noname -0.2548 6 C4 1.5218 -0.0366 -0.9249 C.3 1 noname 0.0636 7 C5 3.7091 -0.3105 -2.3546 C.3 1 noname -0.0146 8 C6 0.5781 1.9654 -1.8651 C.2 1 noname 0.0308 9 C7 1.5069 1.4549 -0.9576 C.2 1 noname -0.0117 10 C8 3.0262 -0.5829 -0.9695 C.3 1 noname 0.0938 11 C9 0.7972 -0.6586 0.3128 C.3 1 noname -0.0247 12 C10 0.6863 3.2796 -2.3050 C.2 1 noname 0.0205 13 C11 2.4616 2.2607 -0.3179 C.2 1 noname -0.0507 14 O3 3.1298 -2.0080 -0.8323 O.3 1 noname -0.3870 15 C12 3.7329 0.0914 0.2704 C.3 1 noname 0.0438 16 C13 1.5901 -0.3984 1.6338 C.3 1 noname 0.0000 17 O4 0.1043 3.7022 -3.4475 O.3 1 noname -0.2765 18 C14 1.4694 4.1777 -1.4543 C.2 1 noname -0.0238 19 C15 2.3543 3.6435 -0.4097 C.2 1 noname -0.0618 20 C16 3.6738 1.6746 0.3215 C.3 1 noname 0.0184 21 N1 3.0904 -0.4961 1.4952 N.3 1 noname -0.2934 22 C17 3.7271 0.0539 2.6909 C.3 1 noname 0.0165 23 C18 5.1198 -0.2701 2.6812 C.2 1 noname -0.0860 24 C19 5.9029 0.1310 3.6786 C.2 1 noname -0.0934 25 H1 -0.2099 -0.9584 -1.9030 H 1 noname 0.0702 26 H2 3.2725 -1.2901 -4.1892 H 1 noname 0.0348 27 H3 2.6492 0.4836 -4.0166 H 1 noname 0.0348 28 H4 4.4935 -1.0615 -2.4490 H 1 noname 0.0301 29 H5 3.9661 0.7487 -2.3532 H 1 noname 0.0301 30 H6 -0.1488 -0.1266 0.4136 H 1 noname 0.0291 31 H7 0.8020 -1.7379 0.1604 H 1 noname 0.0291 32 H8 3.1466 -2.2394 0.0993 H 1 noname 0.2109 33 H9 4.7953 -0.1509 0.2432 H 1 noname 0.0501 34 H10 1.3989 0.6394 1.9068 H 1 noname 0.0431 35 H11 1.3171 -1.2013 2.3185 H 1 noname 0.0431 36 H12 -0.1622 2.9428 -3.9708 H 1 noname 0.2183 37 H13 1.3929 5.2551 -1.6001 H 1 noname 0.0651 38 H14 2.9216 4.2625 0.2853 H 1 noname 0.0626 39 H15 4.5057 2.0430 -0.2788 H 1 noname 0.0333 40 H16 3.5930 1.9556 1.3715 H 1 noname 0.0333 41 H17 3.6633 1.1396 2.6187 H 1 noname 0.0474 42 H18 3.2973 -0.4613 3.5500 H 1 noname 0.0474 43 H19 5.6005 -0.8418 1.8873 H 1 noname 0.0583 44 H20 6.9662 0.2954 3.5044 H 1 noname 0.0535 45 H21 5.4813 0.2954 4.6702 H 1 noname 0.0535 @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 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 10 1 12 8 12 1 13 8 9 2 14 9 13 1 15 10 14 1 16 10 15 1 17 11 16 1 18 12 17 1 19 12 18 2 20 13 19 2 21 13 20 1 22 15 21 1 23 15 20 1 24 16 21 1 25 18 19 1 26 21 22 1 27 22 23 1 28 23 24 2 29 3 25 1 30 4 26 1 31 4 27 1 32 7 28 1 33 7 29 1 34 11 30 1 35 11 31 1 36 14 32 1 37 15 33 1 38 16 34 1 39 16 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 20 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 24 44 1 49 24 45 1 @SUBSTRUCTURE 1 noname 1