@MOLECULE 71587064 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.3654 -0.0062 -1.9782 O.3 1 noname -0.3653 2 N1 0.0261 -1.4222 -0.4141 N.3 1 noname -0.2974 3 C1 -0.3153 -0.2072 -1.1833 C.3 1 noname 0.0124 4 C2 0.8375 -0.9207 0.7025 C.3 1 noname 0.0124 5 C3 -0.7120 0.8053 -0.0934 C.3 1 noname -0.0359 6 C4 -0.0134 0.2767 1.1807 C.3 1 noname -0.0359 7 C5 0.9343 0.2205 -2.0218 C.3 1 noname -0.0109 8 C6 2.2598 -0.5521 0.1370 C.3 1 noname -0.0109 9 C7 2.2474 0.3297 -1.1699 C.3 1 noname 0.0619 10 C8 -1.1978 -2.0289 0.1069 C.3 1 noname -0.0040 11 C9 -0.8445 -3.2867 0.9033 C.3 1 noname -0.0524 12 C10 3.4395 0.8880 -3.0788 C.3 1 noname 0.1080 13 C11 4.5891 0.5426 -3.9100 C.2 1 noname -0.0404 14 C12 3.5880 2.2544 -2.5865 C.2 1 noname -0.0404 15 C13 2.6335 3.2144 -2.9019 C.2 1 noname -0.0477 16 C14 4.4029 0.1886 -5.2412 C.2 1 noname -0.0477 17 C15 4.6839 2.5954 -1.8024 C.2 1 noname -0.0477 18 C16 5.8697 0.5677 -3.3700 C.2 1 noname -0.0477 19 C17 2.7748 4.5153 -2.4332 C.2 1 noname -0.0580 20 C18 5.4974 -0.1403 -6.0325 C.2 1 noname -0.0580 21 C19 4.8252 3.8964 -1.3336 C.2 1 noname -0.0580 22 C20 6.9641 0.2388 -4.1613 C.2 1 noname -0.0580 23 C21 3.8707 4.8563 -1.6490 C.2 1 noname -0.0610 24 C22 6.7780 -0.1152 -5.4926 C.2 1 noname -0.0610 25 H1 -1.1790 -0.4171 -1.8169 H 1 noname 0.0468 26 H2 0.9828 -1.6375 1.5107 H 1 noname 0.0468 27 H3 -1.7924 0.7818 0.0483 H 1 noname 0.0283 28 H4 -0.3721 1.7985 -0.3870 H 1 noname 0.0283 29 H5 -0.7649 -0.0716 1.8892 H 1 noname 0.0283 30 H6 0.6433 1.0159 1.6395 H 1 noname 0.0283 31 H7 0.7360 1.1758 -2.5078 H 1 noname 0.0309 32 H8 1.0912 -0.5635 -2.7626 H 1 noname 0.0309 33 H9 2.8258 -1.4654 -0.0464 H 1 noname 0.0309 34 H10 2.8328 -0.0407 0.9104 H 1 noname 0.0309 35 H11 2.3000 1.3650 -0.8327 H 1 noname 0.0604 36 H12 -1.8525 -2.2961 -0.7226 H 1 noname 0.0427 37 H13 -1.7073 -1.3181 0.7576 H 1 noname 0.0427 38 H14 -1.7569 -3.7391 1.2917 H 1 noname 0.0243 39 H15 -0.3350 -3.9975 0.2526 H 1 noname 0.0243 40 H16 -0.1898 -3.0195 1.7328 H 1 noname 0.0243 41 H17 2.5274 0.8121 -3.6707 H 1 noname 0.0707 42 H18 1.8293 2.9642 -3.4773 H 1 noname 0.0626 43 H19 3.4632 0.1702 -5.6374 H 1 noname 0.0626 44 H20 5.3843 1.8910 -1.5709 H 1 noname 0.0626 45 H21 6.0063 0.8274 -2.3932 H 1 noname 0.0626 46 H22 2.0744 5.2197 -2.6646 H 1 noname 0.0622 47 H23 5.3607 -0.4000 -7.0093 H 1 noname 0.0622 48 H24 5.6294 4.1466 -0.7582 H 1 noname 0.0622 49 H25 7.9039 0.2573 -3.7651 H 1 noname 0.0622 50 H26 3.9744 5.8109 -1.3051 H 1 noname 0.0622 51 H27 7.5811 -0.3565 -6.0732 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 10 1 6 3 5 1 7 3 7 1 8 3 25 1 9 4 6 1 10 4 8 1 11 4 26 1 12 5 6 1 13 5 27 1 14 5 28 1 15 6 29 1 16 6 30 1 17 7 9 1 18 7 31 1 19 7 32 1 20 8 9 1 21 8 33 1 22 8 34 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 38 1 28 11 39 1 29 11 40 1 30 12 13 1 31 12 14 1 32 12 41 1 33 13 16 2 34 13 18 1 35 14 15 2 36 14 17 1 37 15 19 1 38 15 42 1 39 16 20 1 40 16 43 1 41 17 21 2 42 17 44 1 43 18 22 2 44 18 45 1 45 19 23 2 46 19 46 1 47 20 24 2 48 20 47 1 49 21 23 1 50 21 48 1 51 22 24 1 52 22 49 1 53 23 50 1 54 24 51 1 @SUBSTRUCTURE 1 noname 1