@MOLECULE 50093075 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.0238 -2.2978 2.3481 O.2 1 noname -0.2675 2 C1 2.4670 -1.1469 2.1445 C.2 1 noname 0.1491 3 N1 2.0904 -0.3676 0.9701 N.3 1 noname -0.0924 4 C2 3.4532 -0.4565 3.1260 C.3 1 noname 0.0760 5 C3 2.2823 0.9975 0.9157 C.2 1 noname 0.0581 6 C4 1.5974 -1.0064 -0.2246 C.3 1 noname 0.0239 7 N2 3.5409 0.9645 2.9562 N.3 1 noname -0.0862 8 N3 1.8491 1.7876 -0.1094 N.2 1 noname -0.2075 9 C5 2.9888 1.6775 1.9403 C.2 1 noname 0.0756 10 C6 0.4249 -2.0474 -0.0763 C.3 1 noname -0.0341 11 C7 2.8162 -1.3982 -1.1240 C.3 1 noname -0.0341 12 C8 2.0045 3.1477 -0.1937 C.2 1 noname 0.0189 13 N4 3.1360 3.0235 1.9053 N.2 1 noname -0.2380 14 C9 0.5580 -3.3275 -0.9562 C.3 1 noname -0.0255 15 C10 3.2050 -2.8861 -0.9421 C.3 1 noname -0.0255 16 C11 1.5100 3.8549 -1.3323 C.2 1 noname 0.0076 17 C12 2.6683 3.7938 0.8858 C.2 1 noname 0.0317 18 C13 2.0132 -3.8730 -1.1534 C.3 1 noname 0.0542 19 C14 1.4804 3.2079 -2.5984 C.2 1 noname 0.0328 20 C15 1.0530 5.2007 -1.2148 C.2 1 noname -0.0078 21 O2 2.2089 -4.9984 -0.3092 O.3 1 noname -0.3930 22 N5 0.9980 3.9409 -3.6414 N.2 1 noname -0.2209 23 C16 1.9415 1.8335 -2.7716 C.3 1 noname 0.0385 24 C17 0.5725 5.9459 -2.2949 C.2 1 noname 0.0058 25 C18 0.5379 5.2282 -3.5181 C.2 1 noname 0.0412 26 C19 0.2138 5.8171 -4.7264 C.2 1 noname 0.1001 27 N6 -0.4939 5.1945 -5.6745 N.2 1 noname -0.2603 28 N7 0.8324 6.8894 -5.2304 N.2 1 noname -0.1799 29 N8 -0.1387 5.7251 -6.7914 N.3 1 noname 0.0008 30 C20 0.6806 6.7697 -6.5585 C.2 1 noname -0.0083 31 H1 3.0523 -0.5828 4.1317 H 1 noname 0.0529 32 H2 4.4538 -0.8178 2.8888 H 1 noname 0.0529 33 H3 1.0416 -0.1880 -0.6821 H 1 noname 0.0477 34 H4 4.0475 1.5252 3.6264 H 1 noname 0.1303 35 H5 0.4710 -2.3997 0.9542 H 1 noname 0.0284 36 H6 -0.4688 -1.5397 -0.4392 H 1 noname 0.0284 37 H7 2.4841 -1.2960 -2.1571 H 1 noname 0.0284 38 H8 3.6655 -0.8171 -0.7646 H 1 noname 0.0284 39 H9 0.0260 -4.1074 -0.4115 H 1 noname 0.0293 40 H10 0.2215 -3.0300 -1.9494 H 1 noname 0.0293 41 H11 3.9208 -3.1037 -1.7349 H 1 noname 0.0293 42 H12 3.5002 -2.9891 0.1020 H 1 noname 0.0293 43 H13 2.8177 4.8726 0.9314 H 1 noname 0.0863 44 H14 2.0692 -4.2094 -2.1887 H 1 noname 0.0600 45 H15 1.0721 5.6892 -0.2406 H 1 noname 0.0631 46 H16 2.1609 -4.7220 0.6089 H 1 noname 0.2104 47 H17 2.0950 1.3759 -1.7943 H 1 noname 0.0296 48 H18 1.1930 1.2661 -3.3249 H 1 noname 0.0296 49 H19 2.8806 1.8323 -3.3249 H 1 noname 0.0296 50 H20 0.2561 6.9840 -2.1932 H 1 noname 0.0646 51 H21 -0.4477 5.3830 -7.6901 H 1 noname 0.1766 52 H22 1.1407 7.4072 -7.3135 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 9 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 17 1 19 18 14 1 20 15 18 1 21 16 19 2 22 16 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 2 27 22 25 2 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 30 1 35 4 31 1 36 4 32 1 37 6 33 1 38 7 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 14 39 1 44 14 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1