@MOLECULE 125371 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 3.4517 7.6333 -4.1843 S.3 1 noname -0.1592 2 C1 1.9487 8.6834 -3.9842 C.3 1 noname 0.0062 3 C2 3.0309 5.8654 -3.9160 C.3 1 noname 0.0062 4 C3 0.9142 7.9355 -3.1106 C.3 1 noname 0.0077 5 C4 1.5575 5.7191 -4.3238 C.3 1 noname 0.0077 6 N1 0.5711 6.5440 -3.5338 N.3 1 noname -0.2973 7 C5 0.0155 5.8221 -2.3649 C.3 1 noname 0.0250 8 C6 -0.6371 4.5676 -2.7591 C.2 1 noname -0.0294 9 C7 -0.0693 3.3342 -2.3817 C.2 1 noname 0.0174 10 C8 -1.7971 4.6138 -3.5591 C.2 1 noname 0.0031 11 N2 -0.6656 2.1943 -2.8229 N.2 1 noname -0.2456 12 C9 -2.4000 3.4327 -4.0558 C.2 1 noname 0.0130 13 C10 -1.7729 2.2138 -3.6317 C.2 1 noname 0.0633 14 C11 -3.5085 3.5240 -4.9651 C.2 1 noname 0.0827 15 N3 -2.0747 1.0123 -4.1683 N.3 1 noname 0.0131 16 N4 -4.0896 2.3873 -5.4667 N.2 1 noname -0.2172 17 N5 -4.0210 4.7444 -5.3468 N.2 1 noname -0.2386 18 C12 -1.4682 0.6129 -5.3150 C.2 1 noname -0.0101 19 C13 -5.1863 2.4485 -6.2741 C.2 1 noname 0.0964 20 C14 -5.1186 4.8310 -6.1492 C.2 1 noname 0.0686 21 C15 -1.8011 -0.6560 -5.8580 C.2 1 noname 0.0077 22 C16 -0.5048 1.4120 -6.0200 C.2 1 noname -0.0265 23 N6 -5.6944 3.6752 -6.5882 N.2 1 noname -0.2274 24 N7 -5.7521 1.3301 -6.7482 N.3 1 noname -0.0771 25 C17 -5.6654 6.1301 -6.5301 C.3 1 noname 0.0696 26 N8 -1.1886 -1.0541 -7.0224 N.2 1 noname -0.2277 27 C18 0.1203 0.9899 -7.2226 C.2 1 noname 0.0028 28 C19 -0.2643 -0.2945 -7.7047 C.2 1 noname 0.0326 29 O1 0.2832 -0.7721 -8.8425 O.3 1 noname -0.2487 30 C20 1.4612 -1.5014 -8.5312 C.3 1 noname 0.0440 31 H1 2.1936 9.5670 -3.3950 H 1 noname 0.0393 32 H2 1.4453 8.7913 -4.9450 H 1 noname 0.0393 33 H3 3.5754 5.2367 -4.6205 H 1 noname 0.0393 34 H4 3.0466 5.6311 -2.8516 H 1 noname 0.0393 35 H5 1.3775 7.8180 -2.1310 H 1 noname 0.0439 36 H6 -0.0189 8.4902 -3.2091 H 1 noname 0.0439 37 H7 1.4933 6.1005 -5.3429 H 1 noname 0.0439 38 H8 1.2934 4.6829 -4.1121 H 1 noname 0.0439 39 H9 0.8656 5.5387 -1.7443 H 1 noname 0.0481 40 H10 -0.7707 6.4563 -1.9554 H 1 noname 0.0481 41 H11 0.8204 3.2628 -1.7560 H 1 noname 0.0843 42 H12 -2.2367 5.5821 -3.7984 H 1 noname 0.0635 43 H13 -2.7509 0.4152 -3.7141 H 1 noname 0.1358 44 H14 -2.5230 -1.3209 -5.3837 H 1 noname 0.0857 45 H15 -0.2338 2.3897 -5.6215 H 1 noname 0.0641 46 H16 -6.7458 1.3034 -6.9268 H 1 noname 0.1273 47 H17 -5.1848 0.5138 -6.9268 H 1 noname 0.1273 48 H18 -5.9055 6.7004 -5.6328 H 1 noname 0.0312 49 H19 -4.9292 6.6751 -7.1209 H 1 noname 0.0312 50 H20 -6.5698 5.9845 -7.1209 H 1 noname 0.0312 51 H21 0.8489 1.6120 -7.7424 H 1 noname 0.0667 52 H22 1.5710 -1.5694 -7.4489 H 1 noname 0.0535 53 H23 1.3899 -2.5040 -8.9529 H 1 noname 0.0535 54 H24 2.3269 -0.9906 -8.9529 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 14 1 15 12 13 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 29 30 1 34 2 31 1 35 2 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 7 39 1 43 7 40 1 44 9 41 1 45 10 42 1 46 15 43 1 47 21 44 1 48 22 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 27 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1