@MOLECULE 50362934 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0331 1.2750 -3.8032 O.2 1 noname -0.2499 2 C1 -2.0553 2.4837 -3.4854 C.2 1 noname 0.1387 3 N1 -1.3298 3.0392 -2.4983 N.3 1 noname -0.0778 4 N2 -2.8147 3.4355 -4.0832 N.3 1 noname -0.0857 5 C2 -1.6058 4.3537 -2.4814 C.2 1 noname 0.0949 6 C3 -0.5517 2.3129 -1.5474 C.3 1 noname 0.0166 7 C4 -2.5437 4.5996 -3.4733 C.2 1 noname 0.0846 8 N3 -1.2365 5.4129 -1.6838 N.2 1 noname -0.2004 9 C5 -1.3929 1.9512 -0.3077 C.3 1 noname -0.0276 10 N4 -3.0402 5.8469 -3.6856 N.2 1 noname -0.2043 11 C6 -1.7070 6.6841 -1.8539 C.2 1 noname 0.0500 12 C7 -0.6509 0.9529 0.6625 C.3 1 noname -0.0492 13 C8 -2.0195 3.2375 0.3494 C.3 1 noname -0.0492 14 C9 -2.6521 6.9051 -2.9125 C.2 1 noname 0.0376 15 C10 -1.2173 7.7325 -0.9895 C.2 1 noname -0.0219 16 C11 -0.9209 1.1983 2.1898 C.3 1 noname -0.0530 17 C12 -1.1873 3.7849 1.5289 C.3 1 noname -0.0530 18 C13 -0.9281 7.4539 0.3884 C.2 1 noname -0.0250 19 C14 -1.0106 9.0477 -1.5403 C.2 1 noname -0.0250 20 C15 -0.9552 2.7033 2.6266 C.3 1 noname -0.0533 21 C16 -0.5290 8.5245 1.2492 C.2 1 noname -0.0319 22 C17 -0.6187 10.1009 -0.6932 C.2 1 noname -0.0319 23 C18 -0.4294 9.8568 0.7163 C.2 1 noname -0.0258 24 C19 -0.2679 11.0163 1.5695 C.2 1 noname 0.0099 25 C20 0.1326 12.3108 1.2283 C.2 1 noname 0.0275 26 C21 -0.6249 11.1259 2.9192 C.2 1 noname -0.0738 27 N5 -0.0199 13.1010 2.2908 N.2 1 noname -0.2990 28 N6 -0.4660 12.4000 3.2889 N.3 1 noname -0.0305 29 H1 -3.4645 3.3016 -4.8447 H 1 noname 0.1401 30 H2 -0.2835 1.3841 -2.0509 H 1 noname 0.0443 31 H3 0.2278 3.0059 -1.2307 H 1 noname 0.0443 32 H4 -2.2479 1.3706 -0.6540 H 1 noname 0.0316 33 H5 -1.0656 -0.0319 0.4469 H 1 noname 0.0270 34 H6 0.4137 1.1390 0.5202 H 1 noname 0.0270 35 H7 -1.9936 4.0154 -0.4137 H 1 noname 0.0270 36 H8 -2.9717 2.9288 0.7808 H 1 noname 0.0270 37 H9 -3.0784 7.8842 -3.1311 H 1 noname 0.0863 38 H10 -1.9256 0.8182 2.3745 H 1 noname 0.0267 39 H11 -0.0689 0.7626 2.7117 H 1 noname 0.0267 40 H12 -0.2057 4.0252 1.1203 H 1 noname 0.0267 41 H13 -1.7924 4.5662 1.9888 H 1 noname 0.0267 42 H14 -1.0109 6.4391 0.7775 H 1 noname 0.0629 43 H15 -1.1513 9.2469 -2.6027 H 1 noname 0.0629 44 H16 -1.8200 2.7862 3.2849 H 1 noname 0.0266 45 H17 0.0440 2.9081 3.0110 H 1 noname 0.0266 46 H18 -0.3036 8.3276 2.2973 H 1 noname 0.0629 47 H19 -0.4642 11.0908 -1.1224 H 1 noname 0.0629 48 H20 0.5116 12.6563 0.2664 H 1 noname 0.0863 49 H21 -0.9749 10.3360 3.5838 H 1 noname 0.0813 50 H22 -0.6581 12.7831 4.2034 H 1 noname 0.1747 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 2 30 25 27 2 31 26 28 1 32 27 28 1 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 25 48 1 53 26 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1