@MOLECULE DB02523 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 6.8826 -1.4012 -0.0124 S.3 1 noname 0.5705 2 C1 5.5293 -1.1868 1.1549 C.3 1 noname -0.0018 3 C2 8.4303 -1.5793 0.8893 C.3 1 noname -0.0054 4 C3 6.5924 -2.8757 -1.0032 C.3 1 noname -0.0418 5 C4 4.2138 -1.0354 0.3884 C.3 1 noname 0.1172 6 C5 8.6769 -0.3260 1.7315 C.3 1 noname 0.0967 7 O1 4.2888 0.0886 -0.4543 O.3 1 noname -0.3468 8 C6 3.0738 -0.7816 1.3770 C.3 1 noname 0.1141 9 O2 9.8979 -0.4664 2.4428 O.3 1 noname -0.3569 10 C7 4.0280 1.1602 0.4360 C.3 1 noname 0.1591 11 O3 3.5197 -1.0616 2.6958 O.3 1 noname -0.3872 12 C8 2.8036 0.7140 1.2382 C.3 1 noname 0.1259 13 N1 10.1158 0.6411 3.1870 N.3 1 noname -0.1590 14 N2 3.9551 2.3993 -0.2742 N.3 1 noname 0.0257 15 O4 2.8316 1.3212 2.5215 O.3 1 noname -0.3857 16 C9 4.9458 2.8929 -1.0506 C.2 1 noname 0.1238 17 C10 2.9153 3.2840 -0.3529 C.2 1 noname -0.0362 18 N3 6.2033 2.4312 -1.3267 N.2 1 noname -0.2441 19 C11 4.4296 4.0671 -1.6183 C.2 1 noname 0.0254 20 N4 3.2000 4.3068 -1.1768 N.2 1 noname -0.2172 21 C12 6.9888 3.1277 -2.2137 C.2 1 noname 0.0503 22 C13 5.2371 4.7722 -2.5314 C.2 1 noname 0.0729 23 N5 6.4777 4.2659 -2.7893 N.2 1 noname -0.2575 24 N6 4.8049 5.8943 -3.1227 N.3 1 noname -0.1031 25 H1 5.3947 -2.1044 1.7276 H 1 noname 0.0696 26 H2 5.6427 -0.2336 1.6714 H 1 noname 0.0696 27 H3 8.3313 -2.3754 1.6272 H 1 noname 0.0693 28 H4 9.2620 -1.5894 0.1849 H 1 noname 0.0693 29 H5 6.4246 -3.7283 -0.3452 H 1 noname 0.0632 30 H6 5.7152 -2.7239 -1.6322 H 1 noname 0.0632 31 H7 7.4617 -3.0677 -1.6322 H 1 noname 0.0632 32 H8 4.0376 -1.8985 -0.2536 H 1 noname 0.0673 33 H9 8.8310 0.5124 1.0521 H 1 noname 0.0628 34 H10 7.9002 -0.2736 2.4944 H 1 noname 0.0628 35 H11 2.1998 -1.4203 1.2500 H 1 noname 0.0658 36 H12 4.8727 1.3875 1.0863 H 1 noname 0.0853 37 H13 3.5630 -2.0120 2.8239 H 1 noname 0.2106 38 H14 1.8287 0.9970 0.8413 H 1 noname 0.0674 39 H15 11.0555 0.8858 3.4650 H 1 noname 0.1508 40 H16 9.3390 1.2237 3.4650 H 1 noname 0.1508 41 H17 2.8463 0.6398 3.1977 H 1 noname 0.2107 42 H18 1.9692 3.1853 0.1793 H 1 noname 0.1016 43 H19 7.9949 2.7849 -2.4553 H 1 noname 0.1062 44 H20 5.4583 6.6316 -3.3455 H 1 noname 0.1258 45 H21 3.8258 6.0028 -3.3455 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 5 2 1 5 3 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 12 1 15 12 15 1 16 14 16 1 17 14 17 1 18 16 18 2 19 16 19 1 20 17 20 2 21 18 21 1 22 19 22 2 23 19 20 1 24 21 23 2 25 22 24 1 26 22 23 1 27 2 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 8 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 15 41 1 44 17 42 1 45 21 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1