@MOLECULE DB06726 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 0.9923 1.9088 -0.7920 O.3 1 noname -0.3510 2 C1 -0.0788 2.7223 -0.6736 C.2 1 noname 0.0345 3 C2 1.9867 2.4051 -0.0106 C.2 1 noname 0.0551 4 C3 -1.3618 2.6292 -1.2795 C.2 1 noname -0.0006 5 C4 0.2657 3.7910 0.1833 C.2 1 noname 0.0052 6 C5 1.5620 3.5727 0.6274 C.2 1 noname 0.0164 7 C6 3.3088 1.8044 0.1405 C.3 1 noname 0.1132 8 C7 -2.3014 3.6730 -0.9803 C.2 1 noname -0.0450 9 C8 -1.7083 1.5220 -2.1659 C.3 1 noname 0.0191 10 C9 -0.6148 4.8798 0.4223 C.2 1 noname -0.0390 11 O2 3.9508 1.7486 -1.1248 O.3 1 noname -0.3848 12 C10 4.1469 2.6508 1.1008 C.3 1 noname 0.0280 13 C11 -1.9239 4.7978 -0.1636 C.2 1 noname -0.0528 14 C12 -1.3500 1.8909 -3.6068 C.3 1 noname -0.0612 15 N1 5.4708 2.0493 1.2521 N.3 1 noname -0.3090 16 C13 6.2716 2.8582 2.1696 C.3 1 noname 0.0099 17 C14 7.6571 2.2287 2.3280 C.3 1 noname -0.0474 18 C15 6.4159 4.2741 1.6081 C.3 1 noname -0.0474 19 C16 5.5799 2.9182 3.5330 C.3 1 noname -0.0474 20 H1 2.1266 4.1875 1.3283 H 1 noname 0.0655 21 H2 3.1919 0.7746 0.4782 H 1 noname 0.0686 22 H3 -3.3142 3.6107 -1.3782 H 1 noname 0.0626 23 H4 -1.0690 0.6901 -1.8704 H 1 noname 0.0314 24 H5 -2.7924 1.4223 -2.1114 H 1 noname 0.0314 25 H6 -0.3024 5.7334 1.0237 H 1 noname 0.0629 26 H7 4.0794 0.8317 -1.3783 H 1 noname 0.2110 27 H8 4.3095 3.6197 0.6286 H 1 noname 0.0459 28 H9 3.6778 2.5952 2.0831 H 1 noname 0.0459 29 H10 -2.6403 5.5999 0.0139 H 1 noname 0.0622 30 H11 -1.2051 0.9812 -4.1895 H 1 noname 0.0234 31 H12 -2.1585 2.4772 -4.0435 H 1 noname 0.0234 32 H13 -0.4311 2.4772 -3.6140 H 1 noname 0.0234 33 H14 5.7838 1.2055 0.7936 H 1 noname 0.1228 34 H15 7.8893 2.1232 3.3877 H 1 noname 0.0249 35 H16 7.6664 1.2469 1.8545 H 1 noname 0.0249 36 H17 8.4026 2.8675 1.8545 H 1 noname 0.0249 37 H18 6.4884 4.9855 2.4308 H 1 noname 0.0249 38 H19 7.3164 4.3325 0.9968 H 1 noname 0.0249 39 H20 5.5456 4.5130 0.9968 H 1 noname 0.0249 40 H21 5.3973 1.9056 3.8927 H 1 noname 0.0249 41 H22 6.2184 3.4459 4.2415 H 1 noname 0.0249 42 H23 4.6310 3.4459 3.4361 H 1 noname 0.0249 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 7 12 1 13 8 13 2 14 9 14 1 15 10 13 1 16 12 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 16 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 17 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 @SUBSTRUCTURE 1 noname 1