@MOLECULE DB02115 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -6.3544 5.2806 -2.2144 O.2 1 noname -0.2912 2 C1 -7.0998 4.8167 -1.3246 C.2 1 noname 0.0873 3 C2 -7.9705 5.7152 -0.6439 C.2 1 noname 0.0455 4 C3 -7.0298 3.4433 -1.0555 C.2 1 noname 0.0065 5 C4 -8.0281 7.1277 -1.0089 C.2 1 noname -0.0475 6 C5 -8.7591 5.1409 0.4103 C.2 1 noname 0.0178 7 C6 -7.9439 2.9419 -0.0633 C.2 1 noname 0.0524 8 C7 -6.1413 2.6221 -1.7842 C.2 1 noname 0.0022 9 C8 -8.8935 8.0409 -0.2961 C.2 1 noname -0.0249 10 C9 -7.2180 7.6700 -2.0869 C.2 1 noname -0.0249 11 O2 -8.7284 3.7967 0.6624 O.3 1 noname -0.2014 12 C10 -8.0173 1.5601 0.1748 C.2 1 noname 0.0199 13 C11 -6.1631 1.2453 -1.4793 C.2 1 noname -0.0220 14 C12 -8.9492 9.4286 -0.6289 C.2 1 noname -0.0248 15 C13 -7.2612 9.0542 -2.4324 C.2 1 noname -0.0248 16 C14 -7.0442 0.7414 -0.4707 C.2 1 noname 0.0295 17 C15 -8.1291 9.9079 -1.6926 C.2 1 noname 0.0101 18 O3 -6.8847 -0.5315 0.0127 O.3 1 noname -0.2483 19 O4 -8.1770 11.2192 -2.0102 O.3 1 noname -0.2850 20 C16 -5.8777 -0.6241 1.0865 C.3 1 noname 0.1922 21 O5 -5.6320 -2.0492 1.3333 O.3 1 noname -0.3409 22 C17 -6.2186 0.2226 2.3754 C.3 1 noname 0.1338 23 C18 -5.3984 -2.5586 2.6898 C.3 1 noname 0.1124 24 O6 -5.0172 0.5514 3.0572 O.3 1 noname -0.3849 25 C19 -7.1096 -0.6473 3.2918 C.3 1 noname 0.1134 26 C20 -6.3373 -1.9218 3.7678 C.3 1 noname 0.1112 27 C21 -5.5679 -4.0791 2.6998 C.3 1 noname 0.0722 28 O7 -8.2771 -1.0381 2.5842 O.3 1 noname -0.3873 29 O8 -5.5820 -1.6112 4.9294 O.3 1 noname -0.3874 30 O9 -4.6329 -4.6656 1.8064 O.3 1 noname -0.3934 31 H1 -9.4058 5.7485 1.0433 H 1 noname 0.0908 32 H2 -5.4733 3.0299 -2.5429 H 1 noname 0.0632 33 H3 -9.5217 7.6728 0.5150 H 1 noname 0.0630 34 H4 -6.5560 7.0167 -2.6553 H 1 noname 0.0630 35 H5 -8.7876 1.1456 0.8251 H 1 noname 0.0678 36 H6 -5.5000 0.5717 -2.0222 H 1 noname 0.0650 37 H7 -9.6039 10.1076 -0.0825 H 1 noname 0.0650 38 H8 -6.6466 9.4496 -3.2412 H 1 noname 0.0650 39 H9 -8.1961 11.7428 -1.2058 H 1 noname 0.2181 40 H10 -4.9464 -0.2137 0.6962 H 1 noname 0.0956 41 H11 -6.6726 1.1898 2.1600 H 1 noname 0.0682 42 H12 -4.3674 -2.2710 2.8960 H 1 noname 0.0657 43 H13 -5.1656 0.5108 4.0048 H 1 noname 0.2108 44 H14 -7.4743 -0.0624 4.1361 H 1 noname 0.0658 45 H15 -7.0658 -2.6710 4.0777 H 1 noname 0.0657 46 H16 -5.2921 -4.4431 3.6896 H 1 noname 0.0591 47 H17 -6.5497 -4.3121 2.2875 H 1 noname 0.0591 48 H18 -8.9679 -1.2693 3.2095 H 1 noname 0.2106 49 H19 -5.3039 -2.4244 5.3571 H 1 noname 0.2106 50 H20 -3.9398 -5.1003 2.3086 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 7 12 1 12 7 11 1 13 8 13 2 14 9 14 1 15 10 15 2 16 12 16 2 17 13 16 1 18 14 17 2 19 15 17 1 20 16 18 1 21 17 19 1 22 20 18 1 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 23 27 1 30 25 28 1 31 25 26 1 32 26 29 1 33 27 30 1 34 6 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 19 39 1 43 20 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1