@MOLECULE 73211917 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 -10.2629 -6.9087 1.4866 O.3 1 noname -0.3786 2 O2 -0.8294 -4.6925 -1.1999 O.3 1 noname -0.2430 3 O3 -0.5985 -1.7976 4.3714 O.3 1 noname -0.2877 4 O4 0.0378 -2.4119 -0.1122 O.2 1 noname -0.2932 5 O5 -2.5737 -8.8337 -1.6485 O.2 1 noname -0.2878 6 N1 -7.6554 -6.5916 2.7647 N.3 1 noname -0.2944 7 N2 -0.8083 -5.8716 -1.7670 N.3 1 noname 0.0010 8 N3 -0.9327 -8.1227 -2.8620 N.3 1 noname -0.0708 9 C1 -8.7994 -7.0992 3.5727 C.3 1 noname 0.0222 10 C2 -7.8989 -6.0738 1.3564 C.3 1 noname 0.0222 11 C3 -6.7319 -7.7450 2.8864 C.3 1 noname 0.0236 12 C4 -9.3936 -5.8371 1.0146 C.3 1 noname 0.0595 13 C5 -9.9817 -7.6450 2.7178 C.3 1 noname 0.0595 14 C6 -5.4255 -7.5027 2.2588 C.2 1 noname -0.0377 15 C7 -3.1376 -6.5878 0.7676 C.2 1 noname -0.0354 16 C8 -2.0191 -6.1649 -0.0451 C.2 1 noname 0.0355 17 C9 -4.4689 -6.6734 2.8619 C.2 1 noname -0.0455 18 C10 -5.2426 -7.9060 0.9237 C.2 1 noname -0.0455 19 C11 -1.2486 -4.9986 0.0370 C.2 1 noname 0.0341 20 C12 -3.3868 -6.2191 2.1169 C.2 1 noname -0.0343 21 C13 -4.1878 -7.3594 0.1761 C.2 1 noname -0.0343 22 C14 -0.8216 -4.6324 4.7732 C.3 1 noname -0.0193 23 C15 -0.7636 -4.2655 1.0743 C.2 1 noname 0.0617 24 C16 -0.6918 -4.0051 3.4650 C.2 1 noname -0.0007 25 C17 -1.5751 -6.7523 -1.1657 C.2 1 noname 0.0211 26 C18 -0.6579 -4.7848 2.3535 C.2 1 noname 0.0108 27 C19 -0.5633 -2.6304 3.3329 C.2 1 noname -0.0098 28 C20 -0.3183 -2.9206 0.9742 C.2 1 noname 0.0978 29 C21 0.5694 -4.9357 5.3336 C.3 1 noname -0.0586 30 C22 -1.5584 -3.6851 5.7222 C.3 1 noname -0.0586 31 C23 -0.3415 -2.0986 2.1124 C.2 1 noname 0.0648 32 C24 -1.7666 -7.9257 -1.8318 C.2 1 noname 0.0335 33 C25 -1.3534 -8.8795 -3.9748 C.3 1 noname 0.0002 34 C26 -1.2910 -8.0128 -5.2341 C.3 1 noname -0.0522 35 H1 -7.4665 -6.7667 0.6346 H 1 noname 0.0454 36 H2 -7.3096 -5.1722 1.1893 H 1 noname 0.0454 37 H3 -9.1606 -6.3072 4.2287 H 1 noname 0.0454 38 H4 -8.4572 -7.9019 4.2260 H 1 noname 0.0454 39 H5 -7.1913 -8.6269 2.4402 H 1 noname 0.0481 40 H6 -6.6339 -7.9131 3.9589 H 1 noname 0.0481 41 H7 -10.8829 -7.6878 3.3295 H 1 noname 0.0579 42 H8 -9.7188 -4.8895 1.4441 H 1 noname 0.0579 43 H9 -9.5138 -5.7059 -0.0608 H 1 noname 0.0579 44 H10 -9.6777 -8.6424 2.4001 H 1 noname 0.0579 45 H11 -4.5708 -6.3279 3.8192 H 1 noname 0.0626 46 H12 -5.9092 -8.5167 0.4520 H 1 noname 0.0626 47 H13 -2.8621 -5.5347 2.6112 H 1 noname 0.0629 48 H14 -4.2750 -7.4787 -0.8256 H 1 noname 0.0629 49 H15 -1.3847 -5.5607 4.6767 H 1 noname 0.0347 50 H16 -0.6001 -5.7769 2.4169 H 1 noname 0.0635 51 H17 -1.0774 -5.7889 -2.6952 H 1 noname 0.1619 52 H18 0.4723 -5.4051 6.3126 H 1 noname 0.0236 53 H19 1.0944 -5.6105 4.6575 H 1 noname 0.0236 54 H20 1.1326 -4.0074 5.4301 H 1 noname 0.0236 55 H21 -1.6555 -4.1546 6.7011 H 1 noname 0.0236 56 H22 -2.5494 -3.4691 5.3229 H 1 noname 0.0236 57 H23 -0.9953 -2.7569 5.8186 H 1 noname 0.0236 58 H24 -0.1859 -1.1135 2.0180 H 1 noname 0.0691 59 H25 -0.0396 -7.7446 -2.8423 H 1 noname 0.1313 60 H26 -0.4894 -0.8764 4.0552 H 1 noname 0.2182 61 H27 -2.3773 -9.2186 -3.8175 H 1 noname 0.0430 62 H28 -0.6992 -9.7430 -4.0953 H 1 noname 0.0430 63 H29 -1.6162 -8.5979 -6.0944 H 1 noname 0.0243 64 H30 -1.9452 -7.1493 -5.1137 H 1 noname 0.0243 65 H31 -0.2671 -7.6737 -5.3914 H 1 noname 0.0243 @BOND 1 1 12 1 2 1 13 1 3 2 7 1 4 2 19 1 5 3 27 1 6 3 60 1 7 4 28 2 8 5 32 2 9 6 9 1 10 6 10 1 11 6 11 1 12 7 25 1 13 7 51 1 14 8 32 1 15 8 33 1 16 8 59 1 17 9 13 1 18 9 37 1 19 9 38 1 20 10 12 1 21 10 35 1 22 10 36 1 23 11 14 1 24 11 39 1 25 11 40 1 26 12 42 1 27 12 43 1 28 13 41 1 29 13 44 1 30 14 17 2 31 14 18 1 32 15 16 1 33 15 20 2 34 15 21 1 35 16 19 1 36 16 25 2 37 17 20 1 38 17 45 1 39 18 21 2 40 18 46 1 41 19 23 2 42 20 47 1 43 21 48 1 44 22 24 1 45 22 29 1 46 22 30 1 47 22 49 1 48 23 26 1 49 23 28 1 50 24 26 2 51 24 27 1 52 25 32 1 53 26 50 1 54 27 31 2 55 28 31 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 33 34 1 64 33 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 34 65 1 @SUBSTRUCTURE 1 noname 1