@MOLECULE 76957702 53 54 1 SMALL USER_CHARGES @ATOM 1 S1 6.7446 4.7938 -1.6651 S.3 1 noname -0.1048 2 O1 2.4194 6.9255 -2.7233 O.3 1 noname -0.3959 3 O2 1.2967 2.6343 -0.0979 O.2 1 noname -0.2972 4 O3 6.7162 8.6403 -3.8960 O.2 1 noname -0.2996 5 N1 3.7074 2.3799 -0.1033 N.3 1 noname 0.0172 6 N2 0.1455 -0.2318 0.2380 N.2 1 noname -0.2456 7 N3 0.2519 0.9096 2.2800 N.2 1 noname -0.2690 8 N4 1.9897 -0.5632 -1.1050 N.3 1 noname -0.1140 9 C1 3.6541 1.0978 0.6964 C.3 1 noname 0.0400 10 C2 4.8896 3.0553 -0.5685 C.2 1 noname -0.0622 11 C3 5.0682 4.2089 -1.3449 C.2 1 noname -0.0112 12 C4 2.2883 0.5503 1.0309 C.2 1 noname -0.0073 13 C5 4.1217 5.1364 -2.0991 C.3 1 noname 0.0031 14 C6 6.1213 2.3070 -0.1784 C.3 1 noname -0.0282 15 C7 2.7644 5.8403 -1.8422 C.3 1 noname 0.0478 16 C8 1.4928 -0.1347 0.0697 C.2 1 noname 0.0442 17 C9 1.5998 1.0445 2.1683 C.2 1 noname 0.0155 18 C10 2.4767 2.9317 -0.3800 C.2 1 noname 0.0588 19 C11 -0.4797 0.2816 1.3272 C.2 1 noname 0.0526 20 C12 6.8866 6.2652 -2.5660 C.2 1 noname 0.0009 21 C13 -1.9294 0.1588 1.4798 C.3 1 noname 0.0664 22 C14 7.9677 6.9144 -2.9908 C.2 1 noname 0.0385 23 C15 8.9554 8.8717 -4.1746 C.2 1 noname -0.0173 24 C16 7.8532 8.1399 -3.6863 C.2 1 noname 0.0665 25 C17 8.7522 10.0982 -4.8647 C.2 1 noname -0.0201 26 C18 10.2803 8.4095 -3.9939 C.2 1 noname -0.0201 27 C19 9.8460 10.8253 -5.3513 C.2 1 noname -0.0481 28 C20 11.3679 9.1330 -4.4781 C.2 1 noname -0.0481 29 C21 11.1493 10.3396 -5.1559 C.2 1 noname -0.0432 30 H1 4.1940 0.2920 0.1824 H 1 noname 0.0491 31 H2 4.1839 1.2586 1.6443 H 1 noname 0.0491 32 H3 4.4566 6.1204 -1.9815 H 1 noname 0.0345 33 H4 4.2942 5.0005 -3.1667 H 1 noname 0.0345 34 H5 6.3776 1.5950 -0.9629 H 1 noname 0.0290 35 H6 5.9411 1.7713 0.7536 H 1 noname 0.0290 36 H7 6.9443 3.0083 -0.0411 H 1 noname 0.0290 37 H8 1.9645 5.1000 -1.8470 H 1 noname 0.0567 38 H9 2.7934 6.2220 -0.8216 H 1 noname 0.0567 39 H10 2.0840 1.6172 2.8625 H 1 noname 0.0844 40 H11 2.4151 3.7168 -0.8875 H 1 noname 0.1237 41 H12 6.0838 6.7057 -2.8206 H 1 noname 0.0701 42 H13 1.2656 -0.8863 -1.6637 H 1 noname 0.1258 43 H14 2.4407 0.1700 -1.5520 H 1 noname 0.1258 44 H15 -2.4257 0.6498 0.6427 H 1 noname 0.0312 45 H16 -2.2378 0.6309 2.4126 H 1 noname 0.0312 46 H17 -2.2049 -0.8956 1.4978 H 1 noname 0.0312 47 H18 2.3772 6.5968 -3.6455 H 1 noname 0.2100 48 H19 8.8393 6.4927 -2.7938 H 1 noname 0.0669 49 H20 7.8144 10.4818 -5.0251 H 1 noname 0.0630 50 H21 10.5067 7.5433 -3.5119 H 1 noname 0.0630 51 H22 9.6837 11.7042 -5.8449 H 1 noname 0.0622 52 H23 12.3082 8.7645 -4.3269 H 1 noname 0.0622 53 H24 11.9467 10.8637 -5.5071 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 20 1 3 2 15 1 4 2 47 1 5 3 18 2 6 4 24 2 7 5 9 1 8 5 10 1 9 5 18 1 10 6 16 2 11 6 19 1 12 7 17 1 13 7 19 2 14 8 16 1 15 8 42 1 16 8 43 1 17 9 12 1 18 9 30 1 19 9 31 1 20 10 11 2 21 10 14 1 22 11 13 1 23 12 16 1 24 12 17 2 25 13 15 1 26 13 32 1 27 13 33 1 28 14 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 17 39 1 34 18 40 1 35 19 21 1 36 20 22 2 37 20 41 1 38 21 44 1 39 21 45 1 40 21 46 1 41 22 24 1 42 22 48 1 43 23 24 1 44 23 25 2 45 23 26 1 46 25 27 1 47 25 49 1 48 26 28 2 49 26 50 1 50 27 29 2 51 27 51 1 52 28 29 1 53 28 52 1 54 29 53 1 @SUBSTRUCTURE 1 noname 1