@MOLECULE 136433 49 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3941 -4.0615 1.5678 O.2 1 noname -0.2290 2 C1 -0.5554 -4.3026 0.6727 C.2 1 noname 0.1411 3 O2 0.4481 -5.3176 0.6488 O.3 1 noname -0.1844 4 N1 -0.3718 -3.6366 -0.5592 N.3 1 noname -0.0678 5 C2 0.1611 -5.9000 -0.6166 C.3 1 noname 0.0785 6 C3 -0.2793 -2.2429 -0.6801 C.2 1 noname 0.0803 7 C4 -0.1833 -4.7007 -1.5292 C.3 1 noname 0.0750 8 N2 -0.7343 -1.4276 0.3454 N.2 1 noname -0.1908 9 C5 0.3521 -1.5779 -1.7842 C.2 1 noname 0.0219 10 C6 0.7175 -4.4204 -2.6922 C.2 1 noname -0.0460 11 C7 -0.5693 -0.0752 0.3318 C.2 1 noname 0.0195 12 C8 0.5391 -0.1784 -1.7668 C.2 1 noname -0.0350 13 C9 0.0684 -4.2029 -3.9646 C.2 1 noname -0.0514 14 C10 2.1205 -4.1377 -2.5235 C.2 1 noname -0.0514 15 N3 0.0732 0.5186 -0.6937 N.3 1 noname -0.0584 16 C11 -0.9818 0.9059 1.2123 C.2 1 noname 0.0612 17 C12 0.7809 -3.5834 -5.0361 C.2 1 noname -0.0590 18 C13 2.8422 -3.5347 -3.6059 C.2 1 noname -0.0590 19 N4 0.1249 1.8028 -0.5230 N.2 1 noname -0.2970 20 C14 -1.7358 0.7059 2.4155 C.2 1 noname -0.0157 21 C15 -0.5160 2.0919 0.6115 C.2 1 noname 0.0444 22 C16 2.1593 -3.2276 -4.8267 C.2 1 noname -0.0612 23 C17 -2.1290 1.8502 3.1890 C.2 1 noname -0.0226 24 C18 -2.1320 -0.6263 2.7847 C.2 1 noname -0.0226 25 C19 -2.8689 1.6561 4.3786 C.2 1 noname -0.0105 26 C20 -2.8771 -0.8326 3.9632 C.2 1 noname -0.0105 27 C21 -3.1895 0.3099 4.7575 C.2 1 noname -0.0068 28 C22 -3.6580 0.0360 6.0533 C.2 1 noname 0.0894 29 N5 -4.1788 -1.1278 6.4896 N.2 1 noname -0.2830 30 N6 -3.4644 0.8214 7.1225 N.2 1 noname -0.1855 31 N7 -4.3063 -1.0698 7.7627 N.3 1 noname -0.0100 32 C23 -3.8686 0.1256 8.1828 C.2 1 noname -0.0112 33 H1 1.0875 -6.3573 -0.9642 H 1 noname 0.0594 34 H2 -0.7309 -6.5115 -0.4807 H 1 noname 0.0594 35 H3 -1.0784 -4.8234 -2.1389 H 1 noname 0.0552 36 H4 0.6950 -2.1448 -2.6497 H 1 noname 0.0670 37 H5 1.0381 0.3584 -2.5736 H 1 noname 0.0815 38 H6 -0.9666 -4.5085 -4.1174 H 1 noname 0.0626 39 H7 2.6292 -4.3767 -1.5896 H 1 noname 0.0626 40 H8 0.2863 -3.3875 -5.9875 H 1 noname 0.0622 41 H9 3.9039 -3.3112 -3.5013 H 1 noname 0.0622 42 H10 -0.6368 3.1105 0.9801 H 1 noname 0.0864 43 H11 2.7027 -2.7096 -5.6170 H 1 noname 0.0622 44 H12 -1.8674 2.8607 2.8749 H 1 noname 0.0629 45 H13 -1.8660 -1.4847 2.1678 H 1 noname 0.0629 46 H14 -3.1798 2.5104 4.9798 H 1 noname 0.0630 47 H15 -3.1985 -1.8344 4.2484 H 1 noname 0.0630 48 H16 -4.6794 -1.8207 8.3257 H 1 noname 0.1766 49 H17 -3.8452 0.4739 9.2154 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 2 24 18 22 1 25 19 21 2 26 20 23 2 27 20 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 29 31 1 36 30 32 2 37 31 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 9 36 1 42 12 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 18 41 1 47 21 42 1 48 22 43 1 49 23 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 31 48 1 54 32 49 1 @SUBSTRUCTURE 1 noname 1