@MOLECULE DB01852 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 2.0563 -1.0817 -0.0004 O.2 1 noname -0.2770 2 C1 1.4165 -0.0082 0.0289 C.2 1 noname 0.1157 3 C2 2.1086 1.2219 -0.1202 C.2 1 noname 0.0687 4 C3 0.0095 -0.0383 0.2107 C.2 1 noname 0.0286 5 O2 3.4519 1.2404 -0.2528 O.3 1 noname -0.2595 6 C4 1.3680 2.4310 -0.1277 C.2 1 noname 0.0312 7 C5 -0.7099 1.2161 0.1896 C.2 1 noname 0.0614 8 C6 -0.6810 -1.2645 0.3641 C.2 1 noname 0.0581 9 O3 -0.0084 2.3899 -0.0008 O.3 1 noname -0.1848 10 C7 2.0216 3.6503 -0.2619 C.2 1 noname -0.0375 11 C8 -2.1151 1.2544 0.3306 C.2 1 noname 0.0030 12 O4 -0.0181 -2.4405 0.3649 O.3 1 noname -0.2746 13 C9 -2.0937 -1.2200 0.5173 C.2 1 noname 0.0003 14 C10 1.2916 4.8332 -0.2687 C.2 1 noname -0.0182 15 C11 3.4053 3.6869 -0.3891 C.2 1 noname -0.0182 16 C12 -2.8013 0.0232 0.5040 C.2 1 noname 0.0360 17 C13 1.9452 6.0525 -0.4029 C.2 1 noname -0.0219 18 C14 4.0590 4.9062 -0.5233 C.2 1 noname -0.0219 19 O5 -4.1424 0.0261 0.6588 O.3 1 noname -0.2804 20 C15 3.3289 6.0891 -0.5302 C.2 1 noname 0.0111 21 O6 3.9638 7.2733 -0.6604 O.3 1 noname -0.2846 22 H1 3.8593 1.2461 0.6165 H 1 noname 0.2184 23 H2 -2.6522 2.2025 0.3063 H 1 noname 0.0678 24 H3 0.1388 -2.7188 1.2702 H 1 noname 0.2182 25 H4 -2.6423 -2.1529 0.6469 H 1 noname 0.0677 26 H5 0.2066 4.8045 -0.1689 H 1 noname 0.0630 27 H6 3.9778 2.7593 -0.3837 H 1 noname 0.0630 28 H7 1.3728 6.9801 -0.4083 H 1 noname 0.0650 29 H8 5.1440 4.9349 -0.6231 H 1 noname 0.0650 30 H9 -4.3565 0.0265 1.5946 H 1 noname 0.2181 31 H10 4.1555 7.6311 0.2095 H 1 noname 0.2181 @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 6 9 1 9 6 10 1 10 7 11 1 11 7 9 1 12 8 12 1 13 8 13 2 14 10 14 2 15 10 15 1 16 11 16 2 17 13 16 1 18 14 17 1 19 15 18 2 20 16 19 1 21 17 20 2 22 18 20 1 23 20 21 1 24 5 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 32 19 30 1 33 21 31 1 @SUBSTRUCTURE 1 noname 1