@MOLECULE 76962721 61 60 1 SMALL USER_CHARGES @ATOM 1 O1 7.0360 -6.1875 0.5339 O.2 1 noname -0.2963 2 O2 8.8914 -1.8124 1.8077 O.3 1 noname -0.2148 3 O3 6.7197 -1.8677 1.2136 O.2 1 noname -0.2506 4 N1 6.8274 -4.0539 -0.1272 N.3 1 noname -0.0734 5 C1 -7.2013 -2.4518 1.3430 C.3 1 noname -0.0533 6 C2 1.9873 -2.9842 -0.6800 C.3 1 noname -0.0533 7 C3 0.4686 -3.1694 -0.6944 C.3 1 noname -0.0530 8 C4 -6.2632 -2.7867 0.1816 C.3 1 noname -0.0530 9 C5 -8.0568 -3.6756 1.6767 C.3 1 noname -0.0533 10 C6 2.6564 -4.2911 -0.2497 C.3 1 noname -0.0528 11 C7 -0.2005 -1.8625 -1.1247 C.3 1 noname -0.0498 12 C8 -5.4077 -1.5629 -0.1520 C.3 1 noname -0.0498 13 C9 -8.9949 -3.3408 2.8381 C.3 1 noname -0.0535 14 C10 4.1751 -4.1059 -0.2353 C.3 1 noname -0.0450 15 C11 -1.7192 -2.0477 -1.1391 C.3 1 noname -0.0350 16 C12 -4.4696 -1.8977 -1.3135 C.3 1 noname -0.0350 17 C13 -9.8504 -4.5645 3.1717 C.3 1 noname -0.0561 18 C14 4.8442 -5.4128 0.1950 C.3 1 noname 0.0212 19 C15 -2.3446 -0.8262 -1.5413 C.2 1 noname -0.0885 20 C16 -3.6700 -0.7540 -1.6253 C.2 1 noname -0.0885 21 C17 -10.7885 -4.2297 4.3331 C.3 1 noname -0.0654 22 C18 6.2934 -5.2361 0.2087 C.2 1 noname 0.0399 23 C19 8.0498 -3.6446 0.4439 C.3 1 noname 0.0888 24 C20 7.8518 -2.3961 1.1745 C.2 1 noname 0.1423 25 H1 -7.8488 -1.6222 1.0594 H 1 noname 0.0266 26 H2 -6.6125 -2.1711 2.2163 H 1 noname 0.0266 27 H3 2.2501 -2.1931 0.0222 H 1 noname 0.0266 28 H4 2.3296 -2.7123 -1.6785 H 1 noname 0.0266 29 H5 0.1262 -3.4413 0.3041 H 1 noname 0.0267 30 H6 0.2057 -3.9606 -1.3966 H 1 noname 0.0267 31 H7 -6.8520 -3.0674 -0.6917 H 1 noname 0.0267 32 H8 -5.6157 -3.6163 0.4652 H 1 noname 0.0267 33 H9 -8.6456 -3.9563 0.8034 H 1 noname 0.0266 34 H10 -7.4093 -4.5053 1.9602 H 1 noname 0.0266 35 H11 2.3140 -4.5630 0.7488 H 1 noname 0.0267 36 H12 2.3935 -5.0823 -0.9519 H 1 noname 0.0267 37 H13 0.0623 -1.0714 -0.4225 H 1 noname 0.0270 38 H14 0.1418 -1.5906 -2.1232 H 1 noname 0.0270 39 H15 -6.0552 -0.7332 -0.4356 H 1 noname 0.0270 40 H16 -4.8189 -1.2822 0.7212 H 1 noname 0.0270 41 H17 -9.6424 -2.5111 2.5545 H 1 noname 0.0266 42 H18 -8.4061 -3.0601 3.7114 H 1 noname 0.0266 43 H19 4.4379 -3.3148 0.4669 H 1 noname 0.0271 44 H20 4.5174 -3.8340 -1.2338 H 1 noname 0.0271 45 H21 -2.0616 -2.3196 -0.1406 H 1 noname 0.0309 46 H22 -1.9821 -2.8389 -1.8413 H 1 noname 0.0309 47 H23 -5.0584 -2.1784 -2.1867 H 1 noname 0.0309 48 H24 -3.8221 -2.7274 -1.0299 H 1 noname 0.0309 49 H25 -10.4392 -4.8452 2.2984 H 1 noname 0.0264 50 H26 -9.2029 -5.3942 3.4553 H 1 noname 0.0264 51 H27 4.5018 -5.6847 1.1935 H 1 noname 0.0361 52 H28 4.5813 -6.2039 -0.5072 H 1 noname 0.0361 53 H29 -1.7910 -0.0344 -1.7572 H 1 noname 0.0572 54 H30 -4.1029 0.0917 -1.9037 H 1 noname 0.0572 55 H31 -11.3980 -5.1015 4.5708 H 1 noname 0.0230 56 H32 -11.4360 -3.4000 4.0496 H 1 noname 0.0230 57 H33 -10.1997 -3.9490 5.2064 H 1 noname 0.0230 58 H34 6.3730 -3.4797 -0.7634 H 1 noname 0.1315 59 H35 8.4063 -4.4138 1.1290 H 1 noname 0.0541 60 H36 8.7861 -3.4911 -0.3450 H 1 noname 0.0541 61 H37 8.7364 -1.2783 2.6146 H 1 noname 0.2213 @BOND 1 1 22 2 2 2 24 1 3 2 61 1 4 3 24 2 5 4 22 1 6 4 23 1 7 4 58 1 8 5 8 1 9 5 9 1 10 5 25 1 11 5 26 1 12 6 7 1 13 6 10 1 14 6 27 1 15 6 28 1 16 7 11 1 17 7 29 1 18 7 30 1 19 8 12 1 20 8 31 1 21 8 32 1 22 9 13 1 23 9 33 1 24 9 34 1 25 10 14 1 26 10 35 1 27 10 36 1 28 11 15 1 29 11 37 1 30 11 38 1 31 12 16 1 32 12 39 1 33 12 40 1 34 13 17 1 35 13 41 1 36 13 42 1 37 14 18 1 38 14 43 1 39 14 44 1 40 15 19 1 41 15 45 1 42 15 46 1 43 16 20 1 44 16 47 1 45 16 48 1 46 17 21 1 47 17 49 1 48 17 50 1 49 18 22 1 50 18 51 1 51 18 52 1 52 19 20 2 53 19 53 1 54 20 54 1 55 21 55 1 56 21 56 1 57 21 57 1 58 23 24 1 59 23 59 1 60 23 60 1 @SUBSTRUCTURE 1 noname 1