@MOLECULE DB06766 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.9564 1.3111 -0.4138 O.2 1 noname -0.2945 2 C1 3.1461 0.4214 -0.2132 C.2 1 noname 0.1024 3 C2 1.8161 0.7047 -0.1939 C.2 1 noname -0.0318 4 N1 0.8239 -0.1769 0.0147 N.3 1 noname 0.0089 5 C3 1.2460 1.9539 -0.3861 C.2 1 noname 0.0461 6 C4 -0.3578 0.4970 -0.0241 C.2 1 noname -0.0051 7 C5 1.1142 -1.5648 0.1793 C.3 1 noname -0.0335 8 N2 -0.0770 1.7927 -0.2730 N.2 1 noname -0.2225 9 C6 -1.6820 0.0258 0.1090 C.2 1 noname -0.0041 10 C7 -0.0524 -2.5534 0.3996 C.3 1 noname 0.0131 11 C8 -1.9840 -1.1635 -0.5973 C.2 1 noname -0.0401 12 C9 -2.5884 0.6603 0.9162 C.2 1 noname -0.0252 13 C10 -1.2024 -2.3897 -0.5068 C.2 1 noname -0.0364 14 C11 -3.1217 -1.1272 -1.4723 C.2 1 noname -0.0424 15 C12 -3.9128 0.1304 1.2517 C.3 1 noname -0.0181 16 C13 -2.2652 1.7811 1.7883 C.3 1 noname -0.0181 17 C14 -1.5551 -3.5376 -1.2817 C.2 1 noname -0.0576 18 C15 -3.4834 -2.2798 -2.2125 C.2 1 noname -0.0624 19 C16 -3.6442 -0.7435 2.5270 C.3 1 noname 0.0017 20 C17 -1.8656 1.0780 3.1374 C.3 1 noname 0.0017 21 C18 -2.7031 -3.4606 -2.1213 C.2 1 noname -0.0560 22 N3 -2.7173 -0.1059 3.5308 N.3 1 noname -0.3056 23 C19 -1.8725 -1.1343 4.1360 C.3 1 noname -0.0133 24 H1 3.5833 -0.5653 -0.0608 H 1 noname 0.1113 25 H2 1.7502 2.8984 -0.5905 H 1 noname 0.0861 26 H3 1.5694 -1.8340 -0.7737 H 1 noname 0.0476 27 H4 1.7094 -1.5834 1.0922 H 1 noname 0.0476 28 H5 0.3372 -3.5453 0.1705 H 1 noname 0.0332 29 H6 -0.4531 -2.3408 1.3907 H 1 noname 0.0332 30 H7 -3.7148 -0.2185 -1.5752 H 1 noname 0.0629 31 H8 -4.5357 0.9810 1.5280 H 1 noname 0.0326 32 H9 -4.2127 -0.5210 0.4308 H 1 noname 0.0326 33 H10 -1.3884 2.2709 1.3650 H 1 noname 0.0326 34 H11 -3.1863 2.3449 1.9362 H 1 noname 0.0326 35 H12 -0.9621 -4.4510 -1.2335 H 1 noname 0.0625 36 H13 -4.3644 -2.2581 -2.8540 H 1 noname 0.0622 37 H14 -4.5987 -0.8372 3.0449 H 1 noname 0.0433 38 H15 -3.1192 -1.6358 2.1861 H 1 noname 0.0433 39 H16 -0.8701 0.6623 2.9819 H 1 noname 0.0433 40 H17 -2.0327 1.8122 3.9256 H 1 noname 0.0433 41 H18 -2.9928 -4.3303 -2.7109 H 1 noname 0.0622 42 H19 -1.9326 -1.0612 5.2218 H 1 noname 0.0394 43 H20 -2.2153 -2.1191 3.8186 H 1 noname 0.0394 44 H21 -0.8398 -0.9893 3.8186 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 8 2 10 7 10 1 11 9 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 13 2 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 2 23 18 21 1 24 19 22 1 25 20 22 1 26 22 23 1 27 2 24 1 28 5 25 1 29 7 26 1 30 7 27 1 31 10 28 1 32 10 29 1 33 14 30 1 34 15 31 1 35 15 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 23 43 1 47 23 44 1 @SUBSTRUCTURE 1 noname 1