@MOLECULE DB02450 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6458 3.2813 6.8737 O.2 1 noname -0.2544 2 C1 -0.9904 3.6742 5.7382 C.2 1 noname 0.1370 3 O2 -1.9148 4.6501 5.6134 O.3 1 noname -0.2177 4 C2 -0.3646 3.0490 4.4898 C.3 1 noname 0.0613 5 C3 0.3168 4.0834 3.7169 C.3 1 noname 0.0613 6 C4 -1.4613 2.4121 3.6340 C.3 1 noname -0.0148 7 C5 -0.6455 5.1066 3.3186 C.2 1 noname 0.1370 8 C6 1.4135 4.7203 4.5728 C.3 1 noname -0.0149 9 C7 -0.8641 1.8155 2.4427 C.2 1 noname -0.0538 10 O3 -0.4769 5.7434 2.2562 O.2 1 noname -0.2544 11 O4 -1.7174 5.3649 4.0976 O.3 1 noname -0.2177 12 C8 2.3758 3.6971 4.9711 C.2 1 noname -0.0546 13 C9 -0.7227 2.6030 1.2555 C.2 1 noname -0.0140 14 C10 -0.4301 0.4555 2.4798 C.2 1 noname -0.0561 15 C11 3.4685 4.0398 5.7589 C.2 1 noname -0.0570 16 C12 2.1992 2.3803 4.5627 C.2 1 noname -0.0570 17 C13 -0.1064 1.9805 0.1380 C.2 1 noname 0.0315 18 C14 0.1569 -0.1630 1.3300 C.2 1 noname -0.0172 19 C15 4.3847 3.0657 6.1381 C.2 1 noname -0.0605 20 C16 3.1153 1.4062 4.9419 C.2 1 noname -0.0605 21 O5 0.1709 2.5604 -1.0401 O.3 1 noname -0.2451 22 C17 0.3142 0.6434 0.1720 C.2 1 noname 0.0304 23 C18 4.2081 1.7489 5.7296 C.2 1 noname -0.0616 24 C19 0.5735 1.4109 -1.8109 C.3 1 noname 0.1587 25 O6 0.8795 0.2690 -0.9863 O.3 1 noname -0.2453 26 H1 -2.1914 4.9423 6.4850 H 1 noname 0.2213 27 H2 0.3879 2.3099 4.7648 H 1 noname 0.0420 28 H3 0.7183 3.6240 2.8137 H 1 noname 0.0420 29 H4 -1.8846 1.5847 4.2035 H 1 noname 0.0324 30 H5 -2.1070 3.2140 3.2761 H 1 noname 0.0324 31 H6 1.9621 5.4175 3.9395 H 1 noname 0.0324 32 H7 0.9497 5.0708 5.4948 H 1 noname 0.0324 33 H8 -1.4637 5.3038 5.0215 H 1 noname 0.2213 34 H9 -1.0702 3.6348 1.2044 H 1 noname 0.0654 35 H10 -0.5485 -0.1187 3.3987 H 1 noname 0.0626 36 H11 3.6070 5.0725 6.0792 H 1 noname 0.0625 37 H12 1.3423 2.1115 3.9450 H 1 noname 0.0625 38 H13 0.4716 -1.2066 1.3359 H 1 noname 0.0651 39 H14 5.2416 3.3345 6.7558 H 1 noname 0.0622 40 H15 2.9769 0.3735 4.6216 H 1 noname 0.0622 41 H16 4.9265 0.9850 6.0270 H 1 noname 0.0622 42 H17 -0.2936 1.1287 -2.4081 H 1 noname 0.0892 43 H18 1.5065 1.6879 -2.3017 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 9 13 2 13 9 14 1 14 12 15 2 15 12 16 1 16 13 17 1 17 14 18 2 18 15 19 1 19 16 20 2 20 17 21 1 21 17 22 2 22 18 22 1 23 19 23 2 24 20 23 1 25 21 24 1 26 22 25 1 27 24 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 8 31 1 34 8 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1