@MOLECULE 50341068 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.7869 -2.9089 2.5298 O.3 1 noname -0.2054 2 C1 4.0077 -1.9788 1.5765 C.2 1 noname 0.1397 3 C2 3.8837 -2.3052 3.8114 C.3 1 noname 0.0456 4 N1 2.9824 -1.2764 1.0756 N.2 1 noname -0.1713 5 N2 5.2521 -1.7582 1.1312 N.2 1 noname -0.1787 6 C3 3.2016 -0.3532 0.1293 C.2 1 noname 0.1252 7 C4 5.4713 -0.8350 0.1849 C.2 1 noname 0.1156 8 N3 4.4460 -0.1325 -0.3160 N.2 1 noname -0.1904 9 N4 2.1763 0.3493 -0.3716 N.3 1 noname -0.0012 10 N5 6.7157 -0.6143 -0.2604 N.3 1 noname -0.1828 11 C5 1.0390 0.6847 0.2746 C.2 1 noname 0.0108 12 C6 2.0827 0.8562 -1.6166 C.2 1 noname -0.0681 13 C7 6.9793 -1.4601 -1.3573 C.3 1 noname 0.0906 14 N6 0.2163 1.3923 -0.5311 N.2 1 noname -0.2338 15 N7 0.7630 0.3595 1.5449 N.3 1 noname 0.0147 16 C8 0.8225 1.4772 -1.7292 C.2 1 noname 0.0067 17 C9 3.0018 0.7920 -2.7071 C.2 1 noname -0.0358 18 C10 8.2441 -1.2358 -1.8100 C.1 1 noname 0.0717 19 C11 0.5817 1.4764 2.2626 C.2 1 noname -0.0217 20 C12 0.3579 2.0334 -2.9628 C.2 1 noname -0.0099 21 C13 2.5679 1.3779 -3.9322 C.2 1 noname -0.0472 22 N8 9.3102 -1.0468 -2.1915 N.1 1 noname -0.1903 23 C14 0.2823 1.3911 3.6173 C.2 1 noname -0.0286 24 C15 0.6931 2.7204 1.6525 C.2 1 noname -0.0679 25 C16 1.2629 1.9690 -4.0626 C.2 1 noname -0.0437 26 C17 0.0943 2.5497 4.3619 C.2 1 noname -0.0033 27 C18 0.5051 3.8790 2.3970 C.2 1 noname -0.0534 28 O2 -0.1965 2.4668 5.6776 O.3 1 noname -0.2855 29 C19 0.2057 3.7937 3.7517 C.2 1 noname -0.0528 30 H1 3.9413 -3.0809 4.5750 H 1 noname 0.0536 31 H2 4.7794 -1.6857 3.8545 H 1 noname 0.0536 32 H3 3.0045 -1.6857 3.9885 H 1 noname 0.0536 33 H4 7.3393 0.0636 0.1539 H 1 noname 0.1323 34 H5 6.9662 -2.4856 -0.9881 H 1 noname 0.0594 35 H6 6.3105 -1.1633 -2.1652 H 1 noname 0.0594 36 H7 0.7012 -0.5819 1.9056 H 1 noname 0.1370 37 H8 3.9804 0.3218 -2.6099 H 1 noname 0.0643 38 H9 -0.6310 2.4816 -3.0596 H 1 noname 0.0645 39 H10 3.2465 1.3738 -4.7851 H 1 noname 0.0623 40 H11 0.1950 0.4156 4.0958 H 1 noname 0.0666 41 H12 0.9279 2.7873 0.5902 H 1 noname 0.0639 42 H13 0.9508 2.3800 -5.0226 H 1 noname 0.0623 43 H14 0.5925 4.8545 1.9186 H 1 noname 0.0624 44 H15 -0.2534 1.5438 5.9352 H 1 noname 0.2181 45 H16 0.0582 4.7022 4.3356 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 6 9 1 9 7 10 1 10 7 8 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 1 19 14 16 1 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 3 24 19 23 2 25 19 24 1 26 20 25 2 27 21 25 1 28 23 26 1 29 24 27 2 30 26 28 1 31 26 29 2 32 27 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 10 33 1 37 13 34 1 38 13 35 1 39 15 36 1 40 17 37 1 41 20 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 27 43 1 47 28 44 1 48 29 45 1 @SUBSTRUCTURE 1 noname 1