@MOLECULE DB04740 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2911 -2.2857 0.4693 O.2 1 noname -0.2472 2 C1 -0.7877 -1.1386 0.4702 C.2 1 noname 0.1230 3 O2 -1.9798 -0.9197 1.0646 O.3 1 noname -0.2103 4 C2 -0.1271 -0.1111 -0.1277 C.2 1 noname 0.0919 5 N1 1.1677 -0.1836 -0.1383 N.2 1 noname -0.1996 6 C3 -0.9584 0.9639 -0.6933 C.2 1 noname 0.0205 7 C4 2.0004 0.8121 -0.7013 C.3 1 noname 0.2021 8 C5 -2.2791 1.0649 -0.5734 C.2 1 noname -0.0482 9 C6 -0.0332 1.9699 -1.4598 C.3 1 noname 0.0764 10 O3 1.3180 2.0830 -0.9158 O.3 1 noname -0.3467 11 C7 2.5708 0.3090 -2.0289 C.3 1 noname 0.2596 12 O4 3.3295 -0.8696 -1.8018 O.3 1 noname -0.3504 13 N2 3.4007 1.3013 -2.5900 N.3 1 noname -0.0454 14 C8 1.4758 0.0134 -2.9482 C.2 1 noname 0.1623 15 C9 3.8589 -1.3365 -3.0339 C.3 1 noname 0.0387 16 C10 4.4766 1.7334 -1.9183 C.2 1 noname 0.0578 17 O5 1.7222 -0.4132 -4.0971 O.2 1 noname -0.2364 18 O6 0.1972 0.2007 -2.5575 O.3 1 noname -0.2037 19 O7 4.7447 1.2567 -0.7942 O.2 1 noname -0.2881 20 C11 5.3359 2.7608 -2.4993 C.3 1 noname 0.1433 21 C12 4.5559 3.9727 -2.7327 C.2 1 noname -0.0578 22 C13 6.4309 3.0565 -1.5799 C.2 1 noname 0.1432 23 C14 4.4332 4.4830 -4.0198 C.2 1 noname -0.0421 24 C15 3.9359 4.6161 -1.6679 C.2 1 noname -0.0421 25 O8 7.6148 2.8830 -1.9417 O.2 1 noname -0.2501 26 O9 6.1648 3.5172 -0.3392 O.3 1 noname -0.2144 27 C16 3.6905 5.6368 -4.2421 C.2 1 noname -0.0297 28 C17 3.1932 5.7698 -1.8902 C.2 1 noname -0.0297 29 C18 3.0705 6.2802 -3.1773 C.2 1 noname -0.0015 30 O10 2.3493 7.4007 -3.3932 O.3 1 noname -0.2861 31 H1 -1.8704 -0.9398 2.0181 H 1 noname 0.2217 32 H2 2.7468 0.9921 0.0723 H 1 noname 0.0917 33 H3 -2.7483 2.0474 -0.5242 H 1 noname 0.0542 34 H4 -2.8923 0.1650 -0.5242 H 1 noname 0.0542 35 H5 0.1125 1.5693 -2.4630 H 1 noname 0.0619 36 H6 -0.4617 2.9633 -1.3266 H 1 noname 0.0619 37 H7 3.2200 1.7125 -3.4946 H 1 noname 0.1346 38 H8 3.8610 -2.4265 -3.0388 H 1 noname 0.0530 39 H9 3.2434 -0.9707 -3.8557 H 1 noname 0.0530 40 H10 4.8788 -0.9707 -3.1531 H 1 noname 0.0530 41 H11 0.1533 0.2072 -1.5986 H 1 noname 0.2214 42 H12 5.7423 2.4025 -3.4450 H 1 noname 0.0556 43 H13 4.9193 3.9785 -4.8548 H 1 noname 0.0626 44 H14 4.0321 4.2159 -0.6586 H 1 noname 0.0626 45 H15 6.0370 2.7756 0.2569 H 1 noname 0.2213 46 H16 3.5943 6.0370 -5.2514 H 1 noname 0.0650 47 H17 2.7071 6.2744 -1.0553 H 1 noname 0.0650 48 H18 2.0999 7.7881 -2.5509 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 7 5 1 7 6 8 2 8 6 9 1 9 7 10 1 10 7 11 1 11 9 10 1 12 11 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 16 19 2 20 20 16 1 21 20 21 1 22 20 22 1 23 21 23 2 24 21 24 1 25 22 25 2 26 22 26 1 27 23 27 1 28 24 28 2 29 27 29 2 30 28 29 1 31 29 30 1 32 3 31 1 33 7 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 13 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 18 41 1 43 20 42 1 44 23 43 1 45 24 44 1 46 26 45 1 47 27 46 1 48 28 47 1 49 30 48 1 @SUBSTRUCTURE 1 noname 1