@MOLECULE 50092772 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.9908 -2.2932 2.3520 O.2 1 noname -0.2675 2 C1 2.4412 -1.1440 2.1546 C.2 1 noname 0.1491 3 N1 2.0807 -0.3577 0.9777 N.3 1 noname -0.0924 4 C2 3.4222 -0.4565 3.1457 C.3 1 noname 0.0760 5 C3 2.2888 1.0095 0.9096 C.2 1 noname 0.0580 6 C4 1.5945 -1.0009 -0.2189 C.3 1 noname 0.0239 7 N2 3.5263 0.9657 2.9725 N.3 1 noname -0.0862 8 N3 1.8756 1.7946 -0.1289 N.2 1 noname -0.2077 9 C5 2.9886 1.6875 1.9404 C.2 1 noname 0.0755 10 C6 0.4103 -2.0317 -0.0909 C.3 1 noname -0.0341 11 C7 2.8258 -1.3985 -1.0974 C.3 1 noname -0.0341 12 C8 2.0398 3.1433 -0.2002 C.2 1 noname 0.0187 13 N4 3.1288 3.0323 1.8863 N.2 1 noname -0.2381 14 C9 0.5475 -3.3142 -0.9611 C.3 1 noname -0.0255 15 C10 3.2046 -2.8851 -0.9150 C.3 1 noname -0.0255 16 C11 1.5749 3.8413 -1.3292 C.2 1 noname 0.0065 17 C12 2.6793 3.7944 0.8676 C.2 1 noname 0.0315 18 C13 2.0042 -3.8675 -1.1286 C.3 1 noname 0.0542 19 C14 1.5487 3.1903 -2.6122 C.2 1 noname 0.0259 20 C15 1.1231 5.2067 -1.2183 C.2 1 noname -0.0113 21 O2 2.1796 -4.9990 -0.2899 O.3 1 noname -0.3930 22 N5 1.0895 3.9232 -3.6829 N.2 1 noname -0.2322 23 C16 0.6602 5.9397 -2.3424 C.2 1 noname -0.0041 24 C17 0.6607 5.2378 -3.5776 C.2 1 noname 0.0243 25 C18 0.1935 5.9246 -4.7782 C.3 1 noname 0.1010 26 O3 -0.9189 5.2275 -5.3196 O.3 1 noname -0.3840 27 C19 1.3205 5.9681 -5.8121 C.3 1 noname -0.0306 28 C20 -0.2246 7.3519 -4.4192 C.3 1 noname -0.0306 29 H1 3.0079 -0.5755 4.1468 H 1 noname 0.0529 30 H2 4.4222 -0.8282 2.9220 H 1 noname 0.0529 31 H3 1.0403 -0.1848 -0.6826 H 1 noname 0.0477 32 H4 4.0325 1.5180 3.6499 H 1 noname 0.1303 33 H5 0.4325 -2.3814 0.9412 H 1 noname 0.0284 34 H6 -0.4718 -1.5182 -0.4735 H 1 noname 0.0284 35 H7 2.5123 -1.2926 -2.1360 H 1 noname 0.0284 36 H8 3.6724 -0.8235 -0.7224 H 1 noname 0.0284 37 H9 0.0006 -4.0876 -0.4217 H 1 noname 0.0293 38 H10 0.2296 -3.0188 -1.9610 H 1 noname 0.0293 39 H11 3.9210 -3.1051 -1.7065 H 1 noname 0.0293 40 H12 3.4981 -2.9875 0.1297 H 1 noname 0.0293 41 H13 2.8244 4.8740 0.9051 H 1 noname 0.0863 42 H14 2.0726 -4.2096 -2.1612 H 1 noname 0.0600 43 H15 1.8707 2.1610 -2.7701 H 1 noname 0.0846 44 H16 1.1317 5.7034 -0.2482 H 1 noname 0.0630 45 H17 2.1372 -4.7257 0.6294 H 1 noname 0.2104 46 H18 0.3262 6.9742 -2.2624 H 1 noname 0.0643 47 H19 -1.4620 4.8872 -4.6049 H 1 noname 0.2113 48 H20 2.2820 6.0052 -5.3001 H 1 noname 0.0263 49 H21 1.2754 5.0757 -6.4364 H 1 noname 0.0263 50 H22 1.2068 6.8543 -6.4364 H 1 noname 0.0263 51 H23 -0.2561 7.4594 -3.3350 H 1 noname 0.0263 52 H24 0.4963 8.0567 -4.8334 H 1 noname 0.0263 53 H25 -1.2119 7.5564 -4.8334 H 1 noname 0.0263 @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 20 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 25 28 1 32 4 29 1 33 4 30 1 34 6 31 1 35 7 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 23 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1