@MOLECULE DB04770 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0935 -2.1686 2.4271 O.3 1 noname -0.2250 2 C1 -2.6145 -0.9709 2.0291 C.2 1 noname 0.0984 3 C2 -2.6361 -3.1795 1.5409 C.3 1 noname 0.0802 4 N1 -3.3049 -0.1788 1.1519 N.2 1 noname -0.2326 5 C3 -1.3743 -0.4752 2.4997 C.2 1 noname 0.0069 6 C4 -3.1542 -4.4749 1.9714 C.2 1 noname -0.0434 7 C5 -2.8754 1.0591 0.7247 C.2 1 noname 0.0900 8 N2 -0.4966 -0.9524 3.3919 N.2 1 noname -0.2198 9 C6 -0.9227 0.7619 2.0372 C.2 1 noname 0.1321 10 C7 -2.2754 -5.4970 2.3104 C.2 1 noname -0.0497 11 C8 -4.5263 -4.6859 2.0420 C.2 1 noname -0.0497 12 N3 -1.6633 1.5250 1.1686 N.2 1 noname -0.2371 13 N4 -3.6264 1.7932 -0.1077 N.3 1 noname -0.0649 14 C9 0.5085 -0.0505 3.4413 C.2 1 noname -0.0391 15 N5 0.2792 0.9861 2.6037 N.3 1 noname 0.0298 16 C10 -2.7686 -6.7303 2.7202 C.2 1 noname -0.0585 17 C11 -5.0195 -5.9192 2.4518 C.2 1 noname -0.0585 18 C12 -3.2901 1.4830 -1.4414 C.3 1 noname 0.0371 19 C13 1.1305 2.0854 2.3692 C.3 1 noname -0.0348 20 C14 -4.1407 -6.9413 2.7909 C.2 1 noname -0.0611 21 C15 -4.1476 2.3212 -2.3917 C.3 1 noname 0.0590 22 C16 -3.5465 -0.0030 -1.6996 C.3 1 noname -0.0379 23 C17 2.0782 1.7591 1.2133 C.3 1 noname -0.0463 24 C18 0.2910 3.3129 2.0094 C.3 1 noname -0.0463 25 O2 -3.9096 3.7005 -2.1520 O.3 1 noname -0.3946 26 C19 -3.1815 -0.3396 -3.1469 C.3 1 noname -0.0638 27 H1 -3.0809 -2.9596 0.5704 H 1 noname 0.0624 28 H2 -1.5520 -3.2129 1.6485 H 1 noname 0.0624 29 H3 -1.1994 -5.3315 2.2550 H 1 noname 0.0626 30 H4 -5.2154 -3.8844 1.7762 H 1 noname 0.0626 31 H5 -4.3177 2.4570 0.2111 H 1 noname 0.1316 32 H6 1.3902 -0.1468 4.0748 H 1 noname 0.1016 33 H7 -2.0795 -7.5318 2.9861 H 1 noname 0.0622 34 H8 -6.0954 -6.0847 2.5073 H 1 noname 0.0622 35 H9 -2.2322 1.7294 -1.5326 H 1 noname 0.0493 36 H10 1.6725 2.2300 3.3038 H 1 noname 0.0504 37 H11 -4.5275 -7.9084 3.1122 H 1 noname 0.0622 38 H12 -3.8010 2.1388 -3.4089 H 1 noname 0.0580 39 H13 -5.1942 2.1578 -2.1350 H 1 noname 0.0580 40 H14 -2.8554 -0.5567 -1.0640 H 1 noname 0.0280 41 H15 -4.6208 -0.1587 -1.6017 H 1 noname 0.0280 42 H16 2.1643 0.6776 1.1083 H 1 noname 0.0249 43 H17 1.6846 2.1836 0.2897 H 1 noname 0.0249 44 H18 3.0610 2.1836 1.4183 H 1 noname 0.0249 45 H19 -0.0448 3.8038 2.9228 H 1 noname 0.0249 46 H20 0.8944 4.0070 1.4245 H 1 noname 0.0249 47 H21 -0.5748 3.0022 1.4245 H 1 noname 0.0249 48 H22 -3.8820 3.8607 -1.2059 H 1 noname 0.2100 49 H23 -3.1501 -1.4220 -3.2714 H 1 noname 0.0231 50 H24 -3.9301 0.0818 -3.8177 H 1 noname 0.0231 51 H25 -2.2042 0.0818 -3.3825 H 1 noname 0.0231 @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 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 2 14 9 15 1 15 9 12 1 16 10 16 1 17 11 17 2 18 18 13 1 19 14 15 1 20 15 19 1 21 16 20 2 22 17 20 1 23 18 21 1 24 18 22 1 25 19 23 1 26 19 24 1 27 21 25 1 28 22 26 1 29 3 27 1 30 3 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1