@MOLECULE DB01610 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9687 11.2610 2.5241 O.2 1 noname -0.2466 2 C1 -5.2473 11.4755 1.5261 C.2 1 noname 0.1448 3 N1 -5.7716 11.9377 0.3492 N.2 1 noname -0.1575 4 C2 -3.8495 11.2516 1.5601 C.2 1 noname 0.0615 5 C3 -5.0246 12.2094 -0.7766 C.2 1 noname -0.0477 6 N2 -3.0242 10.8729 2.5448 N.2 1 noname -0.2095 7 C4 -3.0994 11.4915 0.4076 C.2 1 noname 0.0087 8 N3 -3.6734 11.9713 -0.7436 N.3 1 noname 0.0738 9 N4 -5.6059 12.6963 -1.8814 N.3 1 noname -0.1336 10 C5 -1.7900 10.8275 1.9965 C.2 1 noname -0.0341 11 N5 -1.8204 11.1748 0.6899 N.3 1 noname 0.0146 12 C6 -0.7284 11.2005 -0.2017 C.3 1 noname 0.1180 13 O2 -0.9772 10.3113 -1.2805 O.3 1 noname -0.3544 14 C7 0.1225 10.3371 -2.1785 C.3 1 noname 0.1067 15 C8 -0.1456 9.3790 -3.3409 C.3 1 noname 0.0850 16 C9 0.3059 11.7565 -2.7195 C.3 1 noname 0.0718 17 O3 -0.3158 8.0617 -2.8388 O.3 1 noname -0.2002 18 O4 1.4056 11.7824 -3.6175 O.3 1 noname -0.3934 19 C10 -0.5645 7.0424 -3.6884 C.2 1 noname 0.1497 20 O5 -0.7143 5.8828 -3.2464 O.2 1 noname -0.2476 21 C11 -0.6583 7.2946 -5.1234 C.3 1 noname 0.0938 22 N6 0.3620 6.5154 -5.8229 N.3 1 noname -0.3192 23 C12 -2.0450 6.8847 -5.6236 C.3 1 noname -0.0222 24 C13 -2.1433 7.1489 -7.1274 C.3 1 noname -0.0608 25 C14 -3.1128 7.7001 -4.8916 C.3 1 noname -0.0608 26 H1 -3.1059 12.1479 -1.5602 H 1 noname 0.0676 27 H2 -6.5990 12.8798 -1.8904 H 1 noname 0.1257 28 H3 -5.0509 12.8798 -2.7051 H 1 noname 0.1257 29 H4 -0.8866 10.5470 2.5382 H 1 noname 0.1016 30 H5 -0.6916 12.2057 -0.6217 H 1 noname 0.0784 31 H6 0.1292 10.8056 0.3430 H 1 noname 0.0784 32 H7 0.9849 10.0201 -1.5921 H 1 noname 0.0652 33 H8 -1.1042 9.6470 -3.7851 H 1 noname 0.0601 34 H9 0.7505 9.3406 -3.9603 H 1 noname 0.0601 35 H10 -0.5679 12.0036 -3.3225 H 1 noname 0.0591 36 H11 0.5940 12.4000 -1.8882 H 1 noname 0.0591 37 H12 2.2256 11.8017 -3.1187 H 1 noname 0.2101 38 H13 -0.4585 8.3521 -5.2961 H 1 noname 0.0574 39 H14 0.1836 5.5511 -6.0645 H 1 noname 0.1191 40 H15 1.2453 6.9415 -6.0645 H 1 noname 0.1191 41 H16 -2.2020 5.8235 -5.4301 H 1 noname 0.0318 42 H17 -2.1783 6.1994 -7.6616 H 1 noname 0.0234 43 H18 -3.0490 7.7177 -7.3378 H 1 noname 0.0234 44 H19 -1.2728 7.7177 -7.4540 H 1 noname 0.0234 45 H20 -2.9756 7.5953 -3.8153 H 1 noname 0.0234 46 H21 -3.0216 8.7502 -5.1689 H 1 noname 0.0234 47 H22 -4.1019 7.3356 -5.1689 H 1 noname 0.0234 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 7 8 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 19 20 2 22 19 21 1 23 21 22 1 24 21 23 1 25 23 24 1 26 23 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 12 30 1 32 12 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 18 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 25 47 1 @SUBSTRUCTURE 1 noname 1