@MOLECULE DB07107 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.4879 -3.3718 0.6323 O.3 1 noname -0.2653 2 C1 4.1091 -4.5461 0.2502 C.2 1 noname 0.0357 3 C2 3.8603 -2.1950 -0.1071 C.3 1 noname 0.0689 4 C3 3.7060 -5.7081 0.9614 C.2 1 noname 0.0217 5 C4 5.1006 -4.7379 -0.7664 C.2 1 noname -0.0037 6 C5 3.2550 -0.9072 0.3695 C.3 1 noname 0.0324 7 N1 4.2354 -6.9407 0.6811 N.2 1 noname -0.2438 8 C6 5.6344 -6.0103 -1.0438 C.2 1 noname -0.0016 9 N2 3.6015 -0.7217 1.7783 N.3 1 noname -0.3254 10 C7 3.9030 0.1577 -0.5218 C.3 1 noname 0.0259 11 C8 5.1672 -7.1100 -0.2844 C.2 1 noname -0.0092 12 C9 6.5555 -6.1466 -2.0046 C.2 1 noname -0.0329 13 C10 3.2714 1.4391 -0.2289 C.2 1 noname -0.0352 14 C11 7.1497 -7.3014 -2.3755 C.2 1 noname -0.0404 15 C12 2.1318 1.9719 -0.8161 C.2 1 noname -0.0327 16 C13 3.6988 2.3147 0.7724 C.2 1 noname -0.1248 17 C14 8.0990 -7.4420 -3.3651 C.2 1 noname -0.0249 18 C15 1.8934 3.1715 -0.1110 C.2 1 noname -0.0898 19 C16 1.2980 1.5333 -1.8914 C.2 1 noname -0.0400 20 N3 2.8349 3.3454 0.8316 N.3 1 noname -0.0862 21 C17 8.6018 -8.7696 -3.5971 C.2 1 noname -0.0176 22 C18 8.5192 -6.2689 -4.0911 C.2 1 noname -0.0176 23 C19 0.8069 4.0289 -0.4415 C.2 1 noname -0.0441 24 C20 0.2151 2.3953 -2.2361 C.2 1 noname -0.0540 25 C21 9.5721 -8.8862 -4.6149 C.2 1 noname -0.0004 26 C22 9.4840 -6.4362 -5.0911 C.2 1 noname -0.0004 27 C23 -0.0230 3.6170 -1.5278 C.2 1 noname -0.0512 28 N4 9.9459 -7.7285 -5.2873 N.2 1 noname -0.2562 29 H1 4.9353 -2.1026 0.0477 H 1 noname 0.0588 30 H2 3.4666 -2.3648 -1.1092 H 1 noname 0.0588 31 H3 2.9602 -5.6516 1.7544 H 1 noname 0.0867 32 H4 5.4603 -3.8886 -1.3473 H 1 noname 0.0657 33 H5 2.1657 -0.8818 0.3415 H 1 noname 0.0490 34 H6 4.5705 -0.6576 2.0559 H 1 noname 0.1187 35 H7 2.8718 -0.6576 2.4737 H 1 noname 0.1187 36 H8 4.9461 0.2564 -0.2213 H 1 noname 0.0333 37 H9 3.6538 -0.0752 -1.5571 H 1 noname 0.0333 38 H10 5.5376 -8.1219 -0.4488 H 1 noname 0.0845 39 H11 6.8472 -5.2377 -2.5310 H 1 noname 0.0629 40 H12 6.8377 -8.1931 -1.8318 H 1 noname 0.0629 41 H13 4.5752 2.2095 1.4119 H 1 noname 0.0792 42 H14 1.4777 0.5960 -2.4180 H 1 noname 0.0629 43 H15 2.8850 4.1210 1.4766 H 1 noname 0.1522 44 H16 8.2660 -9.6395 -3.0327 H 1 noname 0.0645 45 H17 8.1161 -5.2767 -3.8882 H 1 noname 0.0645 46 H18 0.6205 4.9516 0.1079 H 1 noname 0.0642 47 H19 -0.4439 2.1146 -3.0576 H 1 noname 0.0622 48 H20 10.0209 -9.8449 -4.8747 H 1 noname 0.0839 49 H21 9.8567 -5.6028 -5.6867 H 1 noname 0.0839 50 H22 -0.8591 4.2508 -1.8236 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 11 1 13 10 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 20 1 25 19 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 26 28 1 32 3 29 1 33 3 30 1 34 4 31 1 35 5 32 1 36 6 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 16 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1