@MOLECULE DB00983 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3791 1.1615 0.7033 O.2 1 noname -0.2823 2 C1 -4.2098 1.4565 0.5185 C.2 1 noname 0.1221 3 N1 -3.3082 0.5142 0.3950 N.3 1 noname -0.1349 4 C2 -2.0239 0.8382 0.1921 C.2 1 noname 0.0071 5 C3 -1.0146 0.0045 0.6594 C.2 1 noname 0.0201 6 C4 -1.7010 2.0080 -0.4857 C.2 1 noname -0.0165 7 O2 -1.3282 -1.1316 1.3177 O.3 1 noname -0.2794 8 C5 0.3176 0.3406 0.4489 C.2 1 noname -0.0224 9 C6 -0.3687 2.3441 -0.6962 C.2 1 noname -0.0475 10 C7 0.6406 1.5104 -0.2289 C.2 1 noname -0.0418 11 C8 -0.0296 3.5729 -1.4081 C.3 1 noname 0.0916 12 O3 -1.0546 3.8768 -2.3426 O.3 1 noname -0.3870 13 C9 0.1048 4.7219 -0.4068 C.3 1 noname 0.0258 14 N2 0.4445 5.9523 -1.1197 N.3 1 noname -0.3109 15 C10 0.5729 7.0503 -0.1629 C.3 1 noname 0.0081 16 C11 0.9283 8.3379 -0.9089 C.3 1 noname 0.0125 17 C12 -0.7526 7.2392 0.5775 C.3 1 noname -0.0494 18 C13 2.1932 8.1576 -1.6155 C.2 1 noname -0.0674 19 C14 2.7232 9.1989 -2.3684 C.2 1 noname -0.0528 20 C15 2.8674 6.9447 -1.5352 C.2 1 noname -0.0528 21 C16 3.9274 9.0273 -3.0411 C.2 1 noname -0.0318 22 C17 4.0716 6.7731 -2.2079 C.2 1 noname -0.0318 23 C18 4.6016 7.8144 -2.9609 C.2 1 noname -0.0068 24 O4 5.7712 7.6477 -3.6142 O.3 1 noname -0.2783 25 C19 5.5175 7.1491 -4.9193 C.3 1 noname 0.0423 26 H1 -3.9796 2.5206 0.4658 H 1 noname 0.1234 27 H2 -3.5998 -0.4509 0.4556 H 1 noname 0.1369 28 H3 -2.4924 2.6618 -0.8521 H 1 noname 0.0644 29 H4 -1.2851 -0.9755 2.2639 H 1 noname 0.2182 30 H5 1.1091 -0.3131 0.8153 H 1 noname 0.0650 31 H6 1.6853 1.7740 -0.3940 H 1 noname 0.0627 32 H7 0.8806 3.4069 -1.9844 H 1 noname 0.0665 33 H8 -1.8567 4.1146 -1.8717 H 1 noname 0.2109 34 H9 -0.8780 4.8913 0.0331 H 1 noname 0.0458 35 H10 0.9582 4.5011 0.2344 H 1 noname 0.0458 36 H11 0.5708 6.0315 -2.1186 H 1 noname 0.1226 37 H12 1.3665 6.7767 0.5324 H 1 noname 0.0465 38 H13 0.1733 8.4907 -1.6801 H 1 noname 0.0332 39 H14 1.1094 9.1114 -0.1627 H 1 noname 0.0332 40 H15 -0.5750 7.2138 1.6527 H 1 noname 0.0246 41 H16 -1.1880 8.2002 0.3037 H 1 noname 0.0246 42 H17 -1.4391 6.4380 0.3037 H 1 noname 0.0246 43 H18 2.1945 10.1500 -2.4314 H 1 noname 0.0626 44 H19 2.4518 6.1282 -0.9448 H 1 noname 0.0626 45 H20 4.3431 9.8438 -3.6316 H 1 noname 0.0650 46 H21 4.6003 5.8220 -2.1450 H 1 noname 0.0650 47 H22 5.5214 6.0593 -4.8990 H 1 noname 0.0535 48 H23 4.5445 7.5026 -5.2605 H 1 noname 0.0535 49 H24 6.2917 7.5026 -5.6002 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 8 10 2 10 9 11 1 11 9 10 1 12 11 12 1 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 15 17 1 18 16 18 1 19 18 19 2 20 18 20 1 21 19 21 1 22 20 22 2 23 21 23 2 24 22 23 1 25 23 24 1 26 24 25 1 27 2 26 1 28 3 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 17 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 22 46 1 48 25 47 1 49 25 48 1 50 25 49 1 @SUBSTRUCTURE 1 noname 1