@MOLECULE 111748 52 55 1 SMALL USER_CHARGES @ATOM 1 N1 -3.2863 -2.0292 2.5989 N.2 1 noname -0.2403 2 C1 -3.5433 -1.6312 1.3076 C.2 1 noname 0.0564 3 C2 -3.0451 -3.3273 2.9253 C.2 1 noname 0.0410 4 N2 -3.6296 -0.2944 1.0758 N.3 1 noname -0.0882 5 C3 -3.5933 -2.5695 0.2389 C.2 1 noname 0.0229 6 N3 -3.0738 -4.2308 1.9040 N.2 1 noname -0.2610 7 C4 -4.8820 0.4375 0.9510 C.3 1 noname 0.0178 8 C5 -2.3676 0.3908 1.1635 C.3 1 noname 0.0178 9 C6 -3.8425 -2.2240 -0.9938 C.1 1 noname -0.0112 10 C7 -3.3352 -3.9114 0.5991 C.2 1 noname 0.0319 11 C8 -4.9227 1.5732 2.0435 C.3 1 noname 0.0178 12 C9 -2.4718 1.1758 2.4974 C.3 1 noname 0.0178 13 C10 -4.0790 -1.8905 -2.1115 C.1 1 noname -0.0264 14 C11 -3.3474 -4.9565 -0.4203 C.3 1 noname 0.0469 15 N4 -3.5873 2.1049 2.3853 N.3 1 noname -0.0978 16 C12 -4.3304 -1.5320 -3.3095 C.2 1 noname -0.0258 17 C13 -1.9431 -5.1126 -1.0074 C.3 1 noname -0.0597 18 C14 -3.3677 3.4674 2.5956 C.2 1 noname 0.0240 19 C15 -4.4040 -0.1457 -3.6321 C.2 1 noname 0.0130 20 C16 -4.5356 -2.5281 -4.3179 C.2 1 noname -0.0243 21 N5 -4.3533 4.2227 3.2068 N.2 1 noname -0.2668 22 C17 -2.1646 4.1507 2.1801 C.2 1 noname -0.0352 23 N6 -4.6778 0.1877 -4.9409 N.2 1 noname -0.2633 24 C18 -4.8182 -2.1516 -5.6676 C.2 1 noname -0.0315 25 C19 -4.3201 5.5875 3.4236 C.2 1 noname -0.0083 26 C20 -2.0921 5.5568 2.3744 C.2 1 noname -0.0460 27 C21 -4.8817 -0.7540 -5.9416 C.2 1 noname 0.0173 28 C22 -3.1591 6.2770 2.9781 C.2 1 noname -0.0604 29 N7 -5.1432 -0.3406 -7.1891 N.3 1 noname -0.1209 30 H1 -2.8393 -3.6281 3.9525 H 1 noname 0.1062 31 H2 -4.8469 0.9100 -0.0307 H 1 noname 0.0448 32 H3 -5.6657 -0.2845 1.1806 H 1 noname 0.0448 33 H4 -1.5978 -0.3751 1.2589 H 1 noname 0.0448 34 H5 -2.3332 1.0978 0.3346 H 1 noname 0.0448 35 H6 -5.4542 2.4194 1.6080 H 1 noname 0.0448 36 H7 -5.2841 1.1190 2.9661 H 1 noname 0.0448 37 H8 -2.7437 0.4727 3.2847 H 1 noname 0.0448 38 H9 -1.5774 1.7902 2.6004 H 1 noname 0.0448 39 H10 -3.5906 -5.8818 0.1019 H 1 noname 0.0329 40 H11 -3.9980 -4.5922 -1.2154 H 1 noname 0.0329 41 H12 -1.2178 -5.1933 -0.1979 H 1 noname 0.0234 42 H13 -1.9040 -6.0124 -1.6213 H 1 noname 0.0234 43 H14 -1.7073 -4.2434 -1.6213 H 1 noname 0.0234 44 H15 -4.2541 0.6423 -2.8941 H 1 noname 0.0853 45 H16 -4.4761 -3.5843 -4.0554 H 1 noname 0.0637 46 H17 -1.3286 3.6161 1.7291 H 1 noname 0.0656 47 H18 -4.9775 -2.8939 -6.4497 H 1 noname 0.0656 48 H19 -5.1553 6.0875 3.9140 H 1 noname 0.0839 49 H20 -1.1995 6.0940 2.0537 H 1 noname 0.0624 50 H21 -3.0870 7.3579 3.0994 H 1 noname 0.0638 51 H22 -6.0978 -0.1848 -7.4797 H 1 noname 0.1257 52 H23 -4.3857 -0.1848 -7.8387 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 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 27 29 1 33 3 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1