@MOLECULE DB02474 50 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.5859 0.9597 -0.9551 O.3 1 noname -0.3451 2 C1 1.4255 -0.0885 -1.5382 C.3 1 noname 0.1794 3 C2 0.2854 2.1792 -1.7077 C.3 1 noname 0.1119 4 N1 0.6296 -1.1136 -1.9925 N.2 1 noname -0.2076 5 C3 2.3949 0.3572 -2.6718 C.3 1 noname 0.1291 6 C4 0.4200 2.0846 -3.2561 C.3 1 noname 0.1111 7 C5 -1.1186 2.6684 -1.3468 C.3 1 noname 0.0722 8 C6 0.7707 -2.2885 -1.5179 C.2 1 noname 0.0281 9 O2 3.5291 0.9936 -2.1017 O.3 1 noname -0.3854 10 C7 1.7124 1.3243 -3.6890 C.3 1 noname 0.1129 11 O3 -0.7185 1.4255 -3.7908 O.3 1 noname -0.3874 12 O4 -1.1808 2.9436 0.0449 O.3 1 noname -0.3934 13 O5 1.6808 -2.5208 -0.5905 O.3 1 noname -0.2638 14 C8 -0.0570 -3.3546 -1.9903 C.3 1 noname 0.0116 15 O6 1.4710 0.6361 -4.9075 O.3 1 noname -0.3873 16 C9 0.6171 -4.0328 -3.1847 C.3 1 noname -0.0457 17 C10 -0.2685 -5.1735 -3.6902 C.3 1 noname -0.0511 18 C11 0.4056 -5.8517 -4.8845 C.3 1 noname -0.0333 19 C12 -0.4800 -6.9923 -5.3900 C.3 1 noname 0.0439 20 N2 0.1258 -7.6018 -6.4634 N.2 1 noname -0.1840 21 C13 -0.4432 -8.5845 -7.0432 C.2 1 noname 0.0292 22 O7 0.1384 -9.1696 -8.0736 O.3 1 noname -0.2192 23 O8 -1.6139 -9.0167 -6.6130 O.3 1 noname -0.2275 24 C14 -0.2715 -8.5311 -9.2739 C.3 1 noname 0.0460 25 H1 1.9869 -0.4835 -0.6915 H 1 noname 0.0894 26 H2 1.0708 2.8479 -1.3553 H 1 noname 0.0657 27 H3 2.7862 -0.5178 -3.1907 H 1 noname 0.0677 28 H4 0.4055 3.0828 -3.6937 H 1 noname 0.0657 29 H5 -1.2795 3.6269 -1.8402 H 1 noname 0.0591 30 H6 -1.8154 1.8466 -1.5121 H 1 noname 0.0591 31 H7 3.4678 0.9592 -1.1443 H 1 noname 0.2107 32 H8 2.4507 2.1005 -3.8900 H 1 noname 0.0657 33 H9 -1.2699 1.1062 -3.0728 H 1 noname 0.2106 34 H10 -1.2026 2.1176 0.5337 H 1 noname 0.2101 35 H11 1.2853 -2.4199 0.2784 H 1 noname 0.2195 36 H12 -0.0993 -4.0763 -1.1746 H 1 noname 0.0353 37 H13 -0.9715 -2.8800 -2.3462 H 1 noname 0.0353 38 H14 1.5018 -0.3106 -4.7518 H 1 noname 0.2106 39 H15 0.6622 -3.2920 -3.9830 H 1 noname 0.0271 40 H16 1.5343 -4.4883 -2.8114 H 1 noname 0.0271 41 H17 -0.3136 -5.9143 -2.8919 H 1 noname 0.0267 42 H18 -1.1857 -4.7180 -4.0634 H 1 noname 0.0267 43 H19 0.4507 -5.1109 -5.6828 H 1 noname 0.0285 44 H20 1.3228 -6.3072 -4.5113 H 1 noname 0.0285 45 H21 -0.5272 -7.7626 -4.6202 H 1 noname 0.0516 46 H22 -1.3993 -6.5663 -5.7918 H 1 noname 0.0516 47 H23 -1.6210 -9.0194 -5.6531 H 1 noname 0.2220 48 H24 -0.5257 -9.2856 -10.0183 H 1 noname 0.0536 49 H25 -1.1439 -7.9088 -9.0747 H 1 noname 0.0536 50 H26 0.5405 -7.9088 -9.6500 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 14 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 2 22 21 22 1 23 21 23 1 24 22 24 1 25 2 25 1 26 3 26 1 27 5 27 1 28 6 28 1 29 7 29 1 30 7 30 1 31 9 31 1 32 10 32 1 33 11 33 1 34 12 34 1 35 13 35 1 36 14 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 17 41 1 42 17 42 1 43 18 43 1 44 18 44 1 45 19 45 1 46 19 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 @SUBSTRUCTURE 1 noname 1