@MOLECULE DB00902 41 44 1 SMALL USER_CHARGES @ATOM 1 S1 0.7287 -1.4263 -0.3896 S.3 1 noname -0.0979 2 C1 2.3712 -1.4730 0.1904 C.2 1 noname -0.0261 3 C2 0.1381 0.1894 -0.1126 C.2 1 noname -0.0261 4 C3 3.0207 -0.2716 0.6431 C.2 1 noname -0.0055 5 C4 3.0268 -2.7425 0.1158 C.2 1 noname -0.0369 6 C5 0.9954 1.2127 0.4280 C.2 1 noname -0.0055 7 C6 -1.2124 0.4398 -0.5135 C.2 1 noname -0.0369 8 N1 2.3806 0.9731 0.4626 N.3 1 noname -0.0083 9 C7 4.3780 -0.3984 1.1296 C.2 1 noname -0.0516 10 C8 4.3834 -2.8189 0.5320 C.2 1 noname -0.0769 11 C9 0.3957 2.5064 0.7070 C.2 1 noname -0.0516 12 C10 -1.7416 1.7485 -0.3075 C.2 1 noname -0.0769 13 C11 3.1805 2.0213 -0.1498 C.3 1 noname 0.0123 14 C12 5.0351 -1.6643 1.0625 C.2 1 noname -0.0585 15 C13 -0.9578 2.7583 0.3272 C.2 1 noname -0.0585 16 C14 3.4640 1.6919 -1.6356 C.3 1 noname -0.0138 17 C15 4.2336 2.7825 -2.3543 C.3 1 noname 0.0020 18 C16 2.2214 1.5668 -2.5265 C.3 1 noname -0.0351 19 N2 4.1472 2.2553 -3.7194 N.3 1 noname -0.3059 20 C17 2.8050 1.7292 -3.9208 C.3 1 noname -0.0017 21 C18 4.3965 3.3335 -4.6748 C.3 1 noname -0.0133 22 H1 2.5063 -3.6282 -0.2486 H 1 noname 0.0635 23 H2 -1.8212 -0.3446 -0.9632 H 1 noname 0.0635 24 H3 4.9053 0.4595 1.5467 H 1 noname 0.0639 25 H4 4.9233 -3.7617 0.4446 H 1 noname 0.0623 26 H5 0.9643 3.2923 1.2041 H 1 noname 0.0639 27 H6 -2.7543 1.9790 -0.6383 H 1 noname 0.0623 28 H7 2.5569 2.9148 -0.1227 H 1 noname 0.0442 29 H8 4.1332 2.0053 0.3796 H 1 noname 0.0442 30 H9 6.0594 -1.7514 1.4249 H 1 noname 0.0623 31 H10 -1.3988 3.7353 0.5247 H 1 noname 0.0623 32 H11 4.0119 0.7539 -1.5460 H 1 noname 0.0329 33 H12 3.6712 3.7149 -2.3067 H 1 noname 0.0433 34 H13 5.2767 2.7584 -2.0388 H 1 noname 0.0433 35 H14 1.8341 0.5519 -2.4367 H 1 noname 0.0283 36 H15 1.5697 2.4181 -2.3300 H 1 noname 0.0283 37 H16 2.9148 0.7392 -4.3635 H 1 noname 0.0430 38 H17 2.2367 2.4994 -4.4423 H 1 noname 0.0430 39 H18 4.6097 4.2557 -4.1344 H 1 noname 0.0394 40 H19 5.2499 3.0738 -5.3012 H 1 noname 0.0394 41 H20 3.5157 3.4747 -5.3012 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 8 1 12 7 12 2 13 8 13 1 14 9 14 2 15 10 14 1 16 11 15 2 17 12 15 1 18 16 13 1 19 16 17 1 20 16 18 1 21 17 19 1 22 18 20 1 23 19 21 1 24 19 20 1 25 5 22 1 26 7 23 1 27 9 24 1 28 10 25 1 29 11 26 1 30 12 27 1 31 13 28 1 32 13 29 1 33 14 30 1 34 15 31 1 35 16 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 18 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @SUBSTRUCTURE 1 noname 1