@MOLECULE DB04437 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 3.3652 -3.8863 0.3992 S.3 1 noname -0.1503 2 C1 4.1490 -2.4222 -0.2952 C.3 1 noname 0.0677 3 C2 4.3154 -5.3468 -0.0523 C.3 1 noname 0.0186 4 C3 3.3782 -1.2375 0.0710 C.2 1 noname 0.1343 5 C4 3.6492 -6.5913 0.5380 C.3 1 noname 0.1004 6 O1 3.9135 -0.3248 0.7366 O.2 1 noname -0.2725 7 N1 2.0971 -1.1287 -0.3064 N.3 1 noname -0.1340 8 N2 4.4209 -7.7775 0.1713 N.3 1 noname -0.3187 9 C5 2.2921 -6.7121 0.0131 C.2 1 noname 0.1441 10 C6 1.3897 -0.0414 0.0297 C.2 1 noname -0.0028 11 O2 1.3166 -6.7027 0.7946 O.2 1 noname -0.2494 12 O3 2.0910 -6.8339 -1.3163 O.3 1 noname -0.2138 13 C7 -0.0049 -0.1358 0.2272 C.2 1 noname 0.0278 14 C8 2.0325 1.1977 0.1872 C.2 1 noname -0.0138 15 C9 -0.7900 1.0034 0.6303 C.2 1 noname 0.0449 16 C10 -0.6669 -1.3727 0.0663 C.2 1 noname -0.0183 17 C11 1.2710 2.3290 0.5781 C.2 1 noname 0.0184 18 N3 -2.1382 0.8773 0.8236 N.2 1 noname -0.2305 19 C12 -0.1297 2.2186 0.9068 C.2 1 noname 0.0373 20 C13 -2.0678 -1.4736 0.2765 C.2 1 noname -0.0214 21 C14 1.8963 3.5935 0.7148 C.2 1 noname -0.0277 22 C15 -2.7878 -0.3108 0.6596 C.2 1 noname 0.0017 23 N4 -0.7768 3.2990 1.4530 N.2 1 noname -0.2321 24 C16 1.1714 4.7042 1.2197 C.2 1 noname -0.0235 25 C17 -0.1744 4.5159 1.6258 C.2 1 noname -0.0027 26 H1 5.1120 -2.2476 0.1846 H 1 noname 0.0476 27 H2 4.0766 -2.4367 -1.3827 H 1 noname 0.0476 28 H3 4.2529 -5.5022 -1.1293 H 1 noname 0.0402 29 H4 5.2883 -5.3131 0.4380 H 1 noname 0.0402 30 H5 3.5897 -6.5453 1.6254 H 1 noname 0.0580 31 H6 1.6646 -1.8661 -0.8442 H 1 noname 0.1371 32 H7 3.9544 -8.6643 0.0446 H 1 noname 0.1192 33 H8 5.4207 -7.7103 0.0446 H 1 noname 0.1192 34 H9 2.0555 -7.7642 -1.5506 H 1 noname 0.2213 35 H10 3.1046 1.2800 0.0089 H 1 noname 0.0646 36 H11 -0.0937 -2.2540 -0.2216 H 1 noname 0.0630 37 H12 -2.5812 -2.4263 0.1462 H 1 noname 0.0638 38 H13 2.9416 3.7125 0.4297 H 1 noname 0.0630 39 H14 -3.8639 -0.3307 0.8318 H 1 noname 0.0839 40 H15 1.6403 5.6854 1.2942 H 1 noname 0.0638 41 H16 -0.7553 5.3196 2.0783 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 7 10 1 10 9 11 2 11 9 12 1 12 10 13 1 13 10 14 2 14 13 15 1 15 13 16 2 16 14 17 1 17 15 18 2 18 15 19 1 19 16 20 1 20 17 21 2 21 17 19 1 22 18 22 1 23 19 23 2 24 20 22 2 25 21 24 1 26 23 25 1 27 24 25 2 28 2 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 5 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 12 34 1 37 14 35 1 38 16 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 24 40 1 43 25 41 1 @SUBSTRUCTURE 1 noname 1