@MOLECULE DB04845 77 79 1 SMALL USER_CHARGES @ATOM 1 S1 5.1053 -2.5882 -2.2401 S.3 1 noname -0.2140 2 C1 4.8732 -0.9577 -1.6149 C.2 1 noname 0.0680 3 C2 3.5000 -3.0216 -2.8388 C.2 1 noname 0.0292 4 N1 3.5597 -0.8202 -1.9211 N.2 1 noname -0.2223 5 C3 5.8058 -0.0395 -0.9679 C.3 1 noname 0.0573 6 C4 2.8347 -1.8372 -2.5193 C.2 1 noname 0.0409 7 C5 1.4769 -1.8156 -2.7140 C.2 1 noname -0.0065 8 C6 0.7560 -0.7279 -2.4190 C.2 1 noname -0.0400 9 C7 -0.6854 -0.7635 -2.3552 C.3 1 noname 0.0378 10 C8 1.4328 0.5048 -2.1595 C.3 1 noname -0.0420 11 N2 -1.3256 -0.0717 -3.4945 N.3 1 noname -0.0747 12 C9 -0.9918 0.0309 -1.0665 C.3 1 noname -0.0041 13 C10 -2.0973 -1.0052 -4.3185 C.2 1 noname 0.0404 14 C11 -1.0689 -0.7104 0.2871 C.3 1 noname 0.0890 15 O1 -2.1853 -2.2337 -4.1047 O.2 1 noname -0.2956 16 C12 -2.7868 -0.2687 -5.4856 C.3 1 noname 0.0482 17 O2 -0.2173 -0.0160 1.1988 O.3 1 noname -0.3661 18 C13 -1.6126 0.0342 1.5233 C.3 1 noname 0.0922 19 C14 -4.3472 -0.2242 -5.4889 C.3 1 noname 0.0743 20 C15 -1.9308 1.5570 1.6538 C.3 1 noname -0.0215 21 C16 -1.7785 -0.8368 2.7778 C.3 1 noname -0.0332 22 O3 -4.8939 -1.5225 -5.2986 O.3 1 noname -0.3915 23 C17 -5.1833 0.7954 -4.6593 C.3 1 noname 0.0501 24 C18 -3.3847 1.9365 2.0473 C.3 1 noname -0.0501 25 C19 -4.5483 1.5232 -3.4580 C.2 1 noname 0.1423 26 C20 -5.8162 1.8218 -5.6010 C.3 1 noname -0.0504 27 C21 -6.4121 0.0730 -4.1032 C.3 1 noname -0.0504 28 C22 -3.8892 3.2460 1.3900 C.3 1 noname -0.0481 29 O4 -3.3335 1.8135 -3.5072 O.2 1 noname -0.2946 30 C23 -5.3613 1.9135 -2.1800 C.3 1 noname 0.0417 31 C24 -4.9381 2.9982 0.2666 C.3 1 noname -0.0174 32 C25 -4.3624 2.4950 -1.1108 C.3 1 noname 0.0661 33 C26 -6.1627 0.6996 -1.6496 C.3 1 noname -0.0530 34 C27 -5.7848 4.2723 0.1112 C.3 1 noname -0.0600 35 O5 -3.3544 1.5153 -0.8811 O.3 1 noname -0.3920 36 H1 3.0083 -3.8676 -3.3190 H 1 noname 0.0762 37 H2 5.7134 -0.1305 0.1143 H 1 noname 0.0304 38 H3 6.8246 -0.2855 -1.2675 H 1 noname 0.0304 39 H4 5.5758 0.9830 -1.2675 H 1 noname 0.0304 40 H5 0.9568 -2.6861 -3.1138 H 1 noname 0.0645 41 H6 -1.0221 -1.7985 -2.4135 H 1 noname 0.0517 42 H7 1.5150 0.6545 -1.0830 H 1 noname 0.0277 43 H8 2.4298 0.4714 -2.5989 H 1 noname 0.0277 44 H9 0.8695 1.3280 -2.5989 H 1 noname 0.0277 45 H10 -1.2456 0.9166 -3.6863 H 1 noname 0.1316 46 H11 -0.1485 0.7129 -0.9580 H 1 noname 0.0313 47 H12 -1.9960 0.4260 -1.2204 H 1 noname 0.0313 48 H13 -1.2473 -1.7207 -0.0810 H 1 noname 0.0634 49 H14 -2.4701 0.7694 -5.3852 H 1 noname 0.0388 50 H15 -2.5139 -0.8383 -6.3740 H 1 noname 0.0388 51 H16 -4.5251 0.0997 -6.5143 H 1 noname 0.0615 52 H17 -1.3120 1.9104 2.4787 H 1 noname 0.0297 53 H18 -1.7913 1.9667 0.6534 H 1 noname 0.0297 54 H19 -1.7413 -1.8893 2.4968 H 1 noname 0.0260 55 H20 -0.9736 -0.6196 3.4800 H 1 noname 0.0260 56 H21 -2.7382 -0.6196 3.2467 H 1 noname 0.0260 57 H22 -4.9699 -1.7032 -4.3588 H 1 noname 0.2104 58 H23 -4.0179 1.1426 1.6514 H 1 noname 0.0268 59 H24 -3.3622 2.1322 3.1194 H 1 noname 0.0268 60 H25 -6.2985 2.6040 -5.0147 H 1 noname 0.0241 61 H26 -5.0430 2.2635 -6.2296 H 1 noname 0.0241 62 H27 -6.5581 1.3293 -6.2296 H 1 noname 0.0241 63 H28 -6.3819 0.0907 -3.0138 H 1 noname 0.0241 64 H29 -7.3159 0.5740 -4.4499 H 1 noname 0.0241 65 H30 -6.4138 -0.9604 -4.4499 H 1 noname 0.0241 66 H31 -4.4108 3.7932 2.1752 H 1 noname 0.0270 67 H32 -3.0215 3.6889 0.9011 H 1 noname 0.0270 68 H33 -6.1088 2.6702 -2.4179 H 1 noname 0.0407 69 H34 -5.5682 2.1729 0.5981 H 1 noname 0.0326 70 H35 -3.8929 3.3719 -1.5565 H 1 noname 0.0610 71 H36 -6.1568 0.7085 -0.5596 H 1 noname 0.0238 72 H37 -7.1905 0.7582 -2.0079 H 1 noname 0.0238 73 H38 -5.7051 -0.2225 -2.0079 H 1 noname 0.0238 74 H39 -6.0423 4.6598 1.0969 H 1 noname 0.0234 75 H40 -5.2149 5.0227 -0.4367 H 1 noname 0.0234 76 H41 -6.6973 4.0375 -0.4367 H 1 noname 0.0234 77 H42 -3.2326 1.3969 0.0637 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 6 7 1 8 7 8 2 9 9 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 16 19 1 20 18 17 1 21 18 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 23 25 1 27 23 26 1 28 23 27 1 29 24 28 1 30 25 29 2 31 25 30 1 32 28 31 1 33 30 32 1 34 30 33 1 35 31 34 1 36 31 32 1 37 32 35 1 38 3 36 1 39 5 37 1 40 5 38 1 41 5 39 1 42 7 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 10 44 1 47 11 45 1 48 12 46 1 49 12 47 1 50 14 48 1 51 16 49 1 52 16 50 1 53 19 51 1 54 20 52 1 55 20 53 1 56 21 54 1 57 21 55 1 58 21 56 1 59 22 57 1 60 24 58 1 61 24 59 1 62 26 60 1 63 26 61 1 64 26 62 1 65 27 63 1 66 27 64 1 67 27 65 1 68 28 66 1 69 28 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 33 73 1 76 34 74 1 77 34 75 1 78 34 76 1 79 35 77 1 @SUBSTRUCTURE 1 noname 1