@MOLECULE 127437 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.6691 -0.1410 1.5927 O.2 1 noname -0.2509 2 C1 5.4658 0.1929 1.6480 C.2 1 noname 0.1315 3 N1 4.8595 1.0351 0.7608 N.3 1 noname -0.0966 4 N2 4.6005 -0.2337 2.5930 N.3 1 noname -0.1028 5 C2 3.5773 1.1216 1.1582 C.2 1 noname 0.0662 6 C3 5.4619 1.7207 -0.3664 C.3 1 noname 0.0260 7 C4 3.4291 0.3456 2.3103 C.2 1 noname 0.0538 8 C5 4.8764 -1.1118 3.6611 C.3 1 noname 0.0008 9 C6 2.4501 1.8278 0.6497 C.2 1 noname 0.0553 10 C7 5.8037 3.2204 -0.0302 C.3 1 noname -0.0237 11 C8 6.5014 0.8948 -1.2026 C.3 1 noname -0.0237 12 C9 2.2105 0.2535 3.0058 C.2 1 noname 0.0381 13 N3 2.4630 2.5512 -0.4894 N.2 1 noname -0.2122 14 C10 1.2207 1.7302 1.3636 C.2 1 noname 0.0314 15 C11 7.1236 3.7303 -0.6762 C.3 1 noname 0.0002 16 C12 7.9443 1.2601 -0.7703 C.3 1 noname 0.0002 17 N4 1.1617 0.9651 2.4943 N.2 1 noname -0.2292 18 C13 1.3461 3.1575 -0.9984 C.2 1 noname 0.0276 19 C14 0.0583 2.4067 0.9193 C.2 1 noname 0.0061 20 N5 8.2421 2.7295 -0.6884 N.3 1 noname -0.2948 21 C15 1.5677 3.6337 -2.3157 C.2 1 noname 0.0215 22 C16 0.1162 3.1415 -0.2897 C.2 1 noname 0.0024 23 C17 9.2071 3.0898 -1.7259 C.3 1 noname 0.0722 24 C18 2.6789 4.3655 -2.7560 C.2 1 noname 0.0345 25 C19 0.8724 3.2392 -3.4587 C.2 1 noname -0.0506 26 C20 9.7458 4.4183 -1.4494 C.2 1 noname 0.0396 27 N6 2.6302 4.3291 -4.0985 N.2 1 noname -0.2916 28 N7 1.5830 3.6725 -4.5056 N.3 1 noname -0.0118 29 O2 10.9732 4.5696 -1.2678 O.2 1 noname -0.2935 30 N8 8.9244 5.4754 -1.3901 N.3 1 noname -0.0863 31 C21 1.2458 3.4498 -5.8565 C.3 1 noname -0.0358 32 H1 4.6130 1.7333 -1.0500 H 1 noname 0.0477 33 H2 4.7874 -2.1422 3.3166 H 1 noname 0.0404 34 H3 5.8892 -0.9361 4.0236 H 1 noname 0.0404 35 H4 4.1658 -0.9361 4.4688 H 1 noname 0.0404 36 H5 5.0094 3.8176 -0.4780 H 1 noname 0.0296 37 H6 5.9720 3.2566 1.0461 H 1 noname 0.0296 38 H7 6.3570 -0.1532 -0.9402 H 1 noname 0.0296 39 H8 6.3997 1.2161 -2.2393 H 1 noname 0.0296 40 H9 2.0838 -0.3464 3.9070 H 1 noname 0.0857 41 H10 6.8998 3.9149 -1.7268 H 1 noname 0.0431 42 H11 7.4805 4.5434 -0.0440 H 1 noname 0.0431 43 H12 8.0554 0.8954 0.2509 H 1 noname 0.0431 44 H13 8.5996 0.8859 -1.5569 H 1 noname 0.0431 45 H14 -0.8646 2.3626 1.4976 H 1 noname 0.0646 46 H15 -0.7569 3.6770 -0.6624 H 1 noname 0.0646 47 H16 10.0381 2.3896 -1.6401 H 1 noname 0.0527 48 H17 8.6515 3.1643 -2.6607 H 1 noname 0.0527 49 H18 3.4413 4.8706 -2.1629 H 1 noname 0.0863 50 H19 -0.0652 2.6871 -3.5227 H 1 noname 0.0816 51 H20 9.3055 6.4104 -1.3678 H 1 noname 0.1271 52 H21 7.9241 5.3370 -1.3678 H 1 noname 0.1271 53 H22 1.1982 2.3777 -6.0471 H 1 noname 0.0453 54 H23 0.2758 3.8999 -6.0678 H 1 noname 0.0453 55 H24 2.0028 3.8999 -6.4988 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 1 30 24 27 2 31 25 28 1 32 26 29 2 33 26 30 1 34 27 28 1 35 28 31 1 36 6 32 1 37 8 33 1 38 8 34 1 39 8 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 19 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1