@MOLECULE DB07354 40 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.5613 -2.5718 2.0170 O.3 1 noname -0.2449 2 C1 1.9203 -1.5737 1.3884 C.2 1 noname 0.0380 3 C2 1.5397 -3.5829 2.0875 C.3 1 noname 0.1587 4 C3 0.5935 -1.9211 1.0737 C.2 1 noname 0.0472 5 C4 2.4966 -0.3261 1.0428 C.2 1 noname 0.0255 6 O2 0.3025 -3.1683 1.4794 O.3 1 noname -0.2438 7 C5 -0.3096 -1.0422 0.4315 C.2 1 noname -0.0047 8 C6 1.6093 0.5315 0.3530 C.2 1 noname -0.0133 9 C7 0.2531 0.2105 0.1085 C.2 1 noname -0.0083 10 C8 1.8901 1.7006 -0.3309 C.2 1 noname 0.1359 11 C9 -0.4585 1.2780 -0.5704 C.3 1 noname 0.0658 12 N1 3.0856 2.3032 -0.5728 N.2 1 noname -0.0757 13 C10 0.6895 2.1404 -0.9038 C.2 1 noname 0.0308 14 C11 3.2161 3.3530 -1.4432 C.2 1 noname 0.1247 15 C12 0.7501 3.2395 -1.7980 C.2 1 noname -0.0020 16 C13 2.0521 3.8071 -2.1182 C.2 1 noname -0.0029 17 C14 -0.4357 3.7342 -2.4233 C.2 1 noname 0.0159 18 C15 2.1714 4.8226 -3.1179 C.2 1 noname 0.0324 19 C16 -0.3101 4.7669 -3.3826 C.2 1 noname 0.0556 20 C17 0.9770 5.2826 -3.7398 C.2 1 noname 0.0530 21 O3 -1.4169 5.2719 -3.9679 O.3 1 noname -0.2645 22 O4 1.0600 6.2332 -4.6947 O.3 1 noname -0.2643 23 C18 -1.9017 6.3640 -3.2007 C.3 1 noname 0.0424 24 C19 1.2101 5.6164 -5.9649 C.3 1 noname 0.0424 25 H1 1.9028 -4.4206 1.4921 H 1 noname 0.0892 26 H2 1.3240 -3.7203 3.1471 H 1 noname 0.0892 27 H3 3.5237 -0.0525 1.2844 H 1 noname 0.0659 28 H4 -1.3430 -1.3058 0.2064 H 1 noname 0.0654 29 H5 -0.8887 0.8828 -1.4907 H 1 noname 0.0368 30 H6 -1.0937 1.7908 0.1519 H 1 noname 0.0368 31 H7 3.9036 1.9597 -0.0901 H 1 noname 0.2935 32 H8 4.1971 3.8045 -1.5913 H 1 noname 0.1269 33 H9 -1.4172 3.3315 -2.1733 H 1 noname 0.0657 34 H10 3.1418 5.2331 -3.3969 H 1 noname 0.0659 35 H11 -1.8004 6.1360 -2.1396 H 1 noname 0.0535 36 H12 -1.3249 7.2583 -3.4367 H 1 noname 0.0535 37 H13 -2.9518 6.5361 -3.4367 H 1 noname 0.0535 38 H14 1.1962 4.5329 -5.8465 H 1 noname 0.0535 39 H15 0.3910 5.9214 -6.6160 H 1 noname 0.0535 40 H16 2.1586 5.9214 -6.4070 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 2 9 7 9 2 10 8 10 1 11 8 9 1 12 9 11 1 13 10 12 1 14 10 13 2 15 11 13 1 16 12 14 2 17 13 15 1 18 14 16 1 19 15 17 2 20 15 16 1 21 16 18 2 22 17 19 1 23 18 20 1 24 19 21 1 25 19 20 2 26 20 22 1 27 21 23 1 28 22 24 1 29 3 25 1 30 3 26 1 31 5 27 1 32 7 28 1 33 11 29 1 34 11 30 1 35 12 31 1 36 14 32 1 37 17 33 1 38 18 34 1 39 23 35 1 40 23 36 1 41 23 37 1 42 24 38 1 43 24 39 1 44 24 40 1 @SUBSTRUCTURE 1 noname 1