@MOLECULE DB02759 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6798 -7.4779 -4.5525 O.2 1 noname -0.2567 2 C1 -5.1295 -6.6647 -3.7164 C.2 1 noname 0.1123 3 O2 -5.0850 -6.9590 -2.3721 O.3 1 noname -0.1489 4 C2 -5.6880 -5.4344 -4.1480 C.2 1 noname 0.0700 5 C3 -5.5679 -6.1027 -1.4018 C.2 1 noname 0.0272 6 C4 -6.2063 -4.5438 -3.1818 C.2 1 noname 0.0080 7 C5 -6.1739 -4.8523 -1.7997 C.2 1 noname -0.0109 8 C6 -5.4445 -6.4247 -0.0350 C.2 1 noname 0.0169 9 C7 -6.7882 -3.2776 -3.6173 C.3 1 noname -0.0389 10 C8 -6.7406 -3.9349 -0.8836 C.2 1 noname -0.0270 11 C9 -5.9399 -5.4539 0.8933 C.2 1 noname 0.0137 12 C10 -6.6264 -4.2752 0.4804 C.2 1 noname -0.0266 13 O3 -5.7083 -5.5972 2.2443 O.3 1 noname -0.2510 14 C11 -4.3801 -5.1357 2.6509 C.3 1 noname 0.1887 15 O4 -3.9069 -5.6466 3.9423 O.3 1 noname -0.3413 16 C12 -4.1997 -3.5917 2.4983 C.3 1 noname 0.1322 17 C13 -4.3137 -4.9459 5.1586 C.3 1 noname 0.1127 18 N1 -2.8000 -3.2429 2.2073 N.2 1 noname -0.2250 19 C14 -4.7827 -2.8899 3.7675 C.3 1 noname 0.1104 20 C15 -4.1546 -3.3710 5.1093 C.3 1 noname 0.1175 21 C16 -5.7641 -5.3018 5.4914 C.3 1 noname 0.0722 22 C17 -2.5070 -2.6290 1.1290 C.2 1 noname 0.0189 23 O5 -6.2038 -3.0566 3.8492 O.3 1 noname -0.3877 24 O6 -2.8205 -2.7793 5.2175 O.3 1 noname -0.3413 25 O7 -5.8732 -6.7031 5.6935 O.3 1 noname -0.3934 26 O8 -3.4591 -2.3063 0.2736 O.3 1 noname -0.2660 27 C18 -1.1468 -2.2900 0.8463 C.3 1 noname -0.0002 28 C19 -2.1156 -2.8470 6.4755 C.3 1 noname 0.1834 29 O9 -1.1866 -1.7365 6.6695 O.3 1 noname -0.3417 30 C20 -1.4696 -4.2491 6.5108 C.3 1 noname 0.1318 31 C21 0.1642 -1.9285 7.1918 C.3 1 noname 0.1123 32 N2 -1.4923 -4.7319 7.7981 N.2 1 noname -0.2250 33 C22 -0.0112 -4.2324 5.9916 C.3 1 noname 0.1100 34 C23 0.9134 -3.2041 6.7000 C.3 1 noname 0.1107 35 C24 1.0100 -0.6907 6.8863 C.3 1 noname 0.0722 36 C25 -2.1087 -5.8166 8.0613 C.2 1 noname 0.0189 37 O10 -0.0094 -3.9859 4.5932 O.3 1 noname -0.3878 38 O11 1.5593 -3.8275 7.8002 O.3 1 noname -0.3874 39 O12 0.4225 0.4472 7.4999 O.3 1 noname -0.3934 40 O13 -2.7249 -6.4760 7.0981 O.3 1 noname -0.2660 41 C26 -2.1323 -6.3187 9.4001 C.3 1 noname -0.0002 42 H1 -5.7184 -5.1771 -5.2068 H 1 noname 0.0689 43 H2 -4.9944 -7.3648 0.2838 H 1 noname 0.0678 44 H3 -7.0610 -2.6840 -2.7448 H 1 noname 0.0280 45 H4 -6.0603 -2.7301 -4.2161 H 1 noname 0.0280 46 H5 -7.6777 -3.4734 -4.2161 H 1 noname 0.0280 47 H6 -7.2359 -3.0202 -1.2094 H 1 noname 0.0630 48 H7 -7.0747 -3.6182 1.2256 H 1 noname 0.0650 49 H8 -3.7396 -5.6786 1.9558 H 1 noname 0.0951 50 H9 -4.6993 -3.2042 1.6104 H 1 noname 0.0634 51 H10 -3.6181 -5.3535 5.8922 H 1 noname 0.0657 52 H11 -4.6163 -1.8197 3.6451 H 1 noname 0.0653 53 H12 -4.5810 -2.9794 6.0328 H 1 noname 0.0661 54 H13 -6.0109 -4.8494 6.4519 H 1 noname 0.0591 55 H14 -6.3744 -5.0861 4.6144 H 1 noname 0.0591 56 H15 -6.4699 -3.0878 4.7711 H 1 noname 0.2106 57 H16 -5.8878 -6.8904 6.6349 H 1 noname 0.2101 58 H17 -4.2454 -2.0398 0.7555 H 1 noname 0.2195 59 H18 -0.6040 -2.1547 1.7818 H 1 noname 0.0317 60 H19 -0.6846 -3.0920 0.2707 H 1 noname 0.0317 61 H20 -1.1150 -1.3649 0.2707 H 1 noname 0.0317 62 H21 -2.8101 -2.6684 7.2964 H 1 noname 0.0946 63 H22 -2.0727 -4.9641 5.9512 H 1 noname 0.0634 64 H23 -0.0327 -2.0531 8.2566 H 1 noname 0.0657 65 H24 0.4101 -5.2285 6.1270 H 1 noname 0.0653 66 H25 1.7098 -2.9126 6.0152 H 1 noname 0.0656 67 H26 1.9782 -0.8152 7.3712 H 1 noname 0.0591 68 H27 0.9576 -0.5023 5.8140 H 1 noname 0.0591 69 H28 -0.0087 -4.8217 4.1209 H 1 noname 0.2106 70 H29 1.5036 -4.7812 7.7055 H 1 noname 0.2106 71 H30 0.4695 0.3561 8.4544 H 1 noname 0.2101 72 H31 -2.6306 -7.4199 7.2455 H 1 noname 0.2195 73 H32 -2.1320 -7.4085 9.3794 H 1 noname 0.0317 74 H33 -1.2517 -5.9651 9.9363 H 1 noname 0.0317 75 H34 -3.0314 -5.9651 9.9049 H 1 noname 0.0317 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 8 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 14 13 1 16 14 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 20 1 26 20 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 28 24 1 31 28 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 30 33 1 36 31 34 1 37 31 35 1 38 32 36 2 39 33 37 1 40 33 34 1 41 34 38 1 42 35 39 1 43 36 40 1 44 36 41 1 45 4 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 9 46 1 50 10 47 1 51 12 48 1 52 14 49 1 53 16 50 1 54 17 51 1 55 19 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 23 56 1 60 25 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 27 61 1 65 28 62 1 66 30 63 1 67 31 64 1 68 33 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 37 69 1 73 38 70 1 74 39 71 1 75 40 72 1 76 41 73 1 77 41 74 1 78 41 75 1 @SUBSTRUCTURE 1 noname 1