@MOLECULE 111649 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 2.5379 -2.5753 2.3999 O.3 1 noname -0.3897 2 C1 2.8167 -3.2587 3.6130 C.3 1 noname 0.0671 3 C2 1.7511 -4.3944 3.7626 C.3 1 noname -0.0108 4 C3 2.8785 -2.1277 4.6907 C.3 1 noname -0.0108 5 C4 4.2047 -3.8804 3.4460 C.3 1 noname -0.0269 6 C5 0.5590 -4.0949 4.7391 C.3 1 noname 0.0073 7 C6 1.9450 -2.3620 5.9124 C.3 1 noname 0.0073 8 C7 4.5800 -4.6397 4.7202 C.3 1 noname -0.0626 9 N1 0.6565 -2.8510 5.4815 N.3 1 noname -0.0899 10 C8 -0.4058 -2.0109 5.6675 C.2 1 noname 0.0559 11 N2 -0.4833 -0.9428 4.8079 N.2 1 noname -0.2414 12 C9 -1.3296 -2.1454 6.7487 C.2 1 noname 0.0211 13 C10 -1.3969 0.0562 4.9541 C.2 1 noname 0.0406 14 C11 -1.3104 -3.1564 7.5720 C.1 1 noname -0.0116 15 C12 -2.2694 -1.0940 6.8889 C.2 1 noname 0.0305 16 N3 -2.2607 -0.0502 6.0045 N.2 1 noname -0.2628 17 C13 -1.2817 -4.0888 8.3084 C.1 1 noname -0.0264 18 C14 -3.2448 -1.1246 7.9748 C.3 1 noname 0.0410 19 C15 -1.2482 -5.0922 9.0976 C.2 1 noname -0.0258 20 C16 -0.3628 -6.1749 8.8270 C.2 1 noname 0.0130 21 C17 -2.1013 -5.1175 10.2467 C.2 1 noname -0.0243 22 N4 -0.3647 -7.2328 9.7088 N.2 1 noname -0.2633 23 C18 -2.0814 -6.2288 11.1442 C.2 1 noname -0.0315 24 C19 -1.1799 -7.2872 10.8319 C.2 1 noname 0.0173 25 N5 -1.1174 -8.3560 11.6378 N.3 1 noname -0.1209 26 H1 2.3775 -3.2147 1.7020 H 1 noname 0.2108 27 H2 1.2993 -4.4966 2.7760 H 1 noname 0.0309 28 H3 2.2860 -5.2339 4.2067 H 1 noname 0.0309 29 H4 3.8935 -2.1489 5.0873 H 1 noname 0.0309 30 H5 2.5032 -1.2289 4.2015 H 1 noname 0.0309 31 H6 4.1240 -4.6212 2.6506 H 1 noname 0.0293 32 H7 4.9101 -3.0548 3.3524 H 1 noname 0.0293 33 H8 -0.3314 -3.9637 4.1242 H 1 noname 0.0436 34 H9 0.5792 -4.8633 5.5119 H 1 noname 0.0436 35 H10 2.3719 -3.1684 6.5087 H 1 noname 0.0436 36 H11 1.7446 -1.3932 6.3699 H 1 noname 0.0436 37 H12 4.5251 -5.7122 4.5336 H 1 noname 0.0231 38 H13 5.5949 -4.3739 5.0159 H 1 noname 0.0231 39 H14 3.8875 -4.3739 5.5189 H 1 noname 0.0231 40 H15 -1.4350 0.8993 4.2644 H 1 noname 0.1062 41 H16 -3.4732 -2.1597 8.2290 H 1 noname 0.0296 42 H17 -2.8327 -0.6185 8.8478 H 1 noname 0.0296 43 H18 -4.1569 -0.6185 7.6584 H 1 noname 0.0296 44 H19 0.3020 -6.1936 7.9634 H 1 noname 0.0853 45 H20 -2.7734 -4.2815 10.4403 H 1 noname 0.0637 46 H21 -2.7230 -6.2673 12.0245 H 1 noname 0.0656 47 H22 -1.9671 -8.8098 11.9415 H 1 noname 0.1257 48 H23 -0.2207 -8.7077 11.9415 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 1 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 8 39 1 42 13 40 1 43 18 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 21 45 1 48 23 46 1 49 25 47 1 50 25 48 1 @SUBSTRUCTURE 1 noname 1