@MOLECULE 50184774 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.7464 -1.4100 -2.1684 O.3 1 noname -0.3510 2 C1 1.5929 -1.8074 -1.4418 C.3 1 noname 0.1748 3 C2 3.5819 -0.6202 -1.3350 C.3 1 noname 0.0471 4 O2 1.9859 -2.5676 -0.3086 O.3 1 noname -0.3510 5 C3 0.6926 -2.6584 -2.3396 C.3 1 noname 0.0149 6 C4 4.8248 -0.1921 -2.1179 C.3 1 noname -0.0414 7 C5 2.6968 -3.7204 -0.7354 C.3 1 noname 0.0471 8 N1 -0.4527 -3.0529 -1.6182 N.3 1 noname 0.0323 9 C6 3.1202 -4.5395 0.4855 C.3 1 noname -0.0414 10 N2 -1.3314 -2.2475 -1.0814 N.2 1 noname -0.2993 11 C7 -0.8231 -4.3171 -1.3678 C.2 1 noname 0.1193 12 C8 -2.3188 -2.9344 -0.4539 C.2 1 noname 0.0515 13 N3 -0.1995 -5.4959 -1.6755 N.2 1 noname -0.2413 14 C9 -2.0367 -4.2759 -0.6872 C.2 1 noname 0.0014 15 C10 -3.3830 -2.4003 0.3104 C.2 1 noname -0.0257 16 C11 -0.8086 -6.6793 -1.3497 C.2 1 noname 0.0606 17 C12 -2.6714 -5.4989 -0.3704 C.2 1 noname 0.0617 18 C13 -3.2274 -1.1616 0.9861 C.2 1 noname 0.0221 19 C14 -4.6389 -3.0806 0.3711 C.2 1 noname -0.0029 20 N4 -2.0301 -6.6540 -0.7250 N.2 1 noname -0.2585 21 N5 -3.8568 -5.5254 0.2538 N.3 1 noname -0.1091 22 N6 -4.2589 -0.6675 1.7484 N.2 1 noname -0.2474 23 C15 -5.6978 -2.4738 1.0635 C.2 1 noname -0.0049 24 C16 -5.4499 -1.3271 1.7993 C.2 1 noname 0.0721 25 C17 -7.0324 -2.8058 1.1549 C.2 1 noname -0.0325 26 N7 -6.5899 -0.9862 2.4109 N.3 1 noname -0.0402 27 C18 -7.5732 -1.8350 1.9992 C.2 1 noname -0.1143 28 H1 1.1106 -0.9013 -1.0750 H 1 noname 0.0939 29 H2 3.0024 0.2741 -1.1061 H 1 noname 0.0564 30 H3 3.9012 -1.2834 -0.5311 H 1 noname 0.0564 31 H4 0.3218 -2.0260 -3.1463 H 1 noname 0.0544 32 H5 1.2206 -3.5835 -2.5712 H 1 noname 0.0544 33 H6 5.6171 0.0809 -1.4209 H 1 noname 0.0254 34 H7 5.1612 -1.0175 -2.7453 H 1 noname 0.0254 35 H8 4.5815 0.6654 -2.7453 H 1 noname 0.0254 36 H9 1.9790 -4.3103 -1.3054 H 1 noname 0.0564 37 H10 3.5984 -3.3437 -1.2185 H 1 noname 0.0564 38 H11 3.0405 -5.6020 0.2556 H 1 noname 0.0254 39 H12 4.1518 -4.3001 0.7437 H 1 noname 0.0254 40 H13 2.4701 -4.3001 1.3269 H 1 noname 0.0254 41 H14 -0.3276 -7.6288 -1.5846 H 1 noname 0.1062 42 H15 -2.3058 -0.5835 0.9189 H 1 noname 0.0847 43 H16 -4.7873 -4.0501 -0.1046 H 1 noname 0.0637 44 H17 -4.3232 -4.6610 0.4890 H 1 noname 0.1258 45 H18 -4.2840 -6.4099 0.4890 H 1 noname 0.1258 46 H19 -7.5409 -3.6406 0.6726 H 1 noname 0.0643 47 H20 -6.6902 -0.2243 3.0663 H 1 noname 0.1537 48 H21 -8.6187 -1.7513 2.2958 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 10 12 2 12 11 13 2 13 11 14 1 14 12 15 1 15 12 14 1 16 13 16 1 17 14 17 2 18 15 18 2 19 15 19 1 20 16 20 2 21 17 21 1 22 17 20 1 23 18 22 1 24 19 23 2 25 22 24 2 26 23 25 1 27 23 24 1 28 24 26 1 29 25 27 2 30 26 27 1 31 2 28 1 32 3 29 1 33 3 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 9 38 1 42 9 39 1 43 9 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 21 44 1 48 21 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1