@MOLECULE DB06860 28 30 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9025 3.3844 -4.1893 Cl 1 noname -0.0403 2 C1 4.5291 2.0962 -3.1661 C.2 1 noname 0.0546 3 N1 5.4472 1.0967 -2.9085 N.2 1 noname -0.2168 4 C2 3.2684 2.0000 -2.5423 C.2 1 noname 0.0404 5 C3 5.2698 -0.0055 -2.0952 C.2 1 noname 0.0157 6 C4 2.9958 0.8650 -1.6687 C.2 1 noname 0.0142 7 C5 4.0237 -0.1453 -1.4488 C.2 1 noname 0.0098 8 N2 1.7557 0.7501 -1.0394 N.3 1 noname -0.0721 9 C6 1.3906 -0.3303 -0.1534 C.2 1 noname 0.1158 10 C7 0.6839 1.7052 -1.1867 C.2 1 noname 0.1168 11 O1 1.9798 -1.4174 0.0298 O.2 1 noname -0.2691 12 C8 0.1795 0.1501 0.4696 C.2 1 noname 0.0268 13 O2 0.5577 2.6033 -2.0470 O.2 1 noname -0.2692 14 C9 -0.2029 1.3746 -0.1058 C.2 1 noname 0.0333 15 C10 -0.5756 -0.4563 1.5117 C.2 1 noname 0.0050 16 C11 -1.3203 2.1237 0.3626 C.2 1 noname -0.0078 17 C12 -1.7042 0.2783 1.9957 C.2 1 noname -0.0303 18 C13 -0.2173 -1.7614 2.0594 C.3 1 noname 0.0097 19 C14 -2.0571 1.5525 1.4438 C.2 1 noname -0.0249 20 H1 2.5285 2.7782 -2.7294 H 1 noname 0.0671 21 H2 6.0744 -0.7301 -1.9697 H 1 noname 0.0840 22 H3 3.8604 -1.0061 -0.8004 H 1 noname 0.0655 23 H4 -1.5960 3.0802 -0.0813 H 1 noname 0.0630 24 H5 -2.3073 -0.1413 2.8010 H 1 noname 0.0625 25 H6 -0.2302 -1.7144 3.1484 H 1 noname 0.0280 26 H7 -0.9353 -2.5077 1.7194 H 1 noname 0.0280 27 H8 0.7812 -2.0364 1.7194 H 1 noname 0.0280 28 H9 -2.9051 2.0997 1.8557 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 8 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 12 14 2 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 2 21 17 19 1 22 4 20 1 23 5 21 1 24 7 22 1 25 16 23 1 26 17 24 1 27 18 25 1 28 18 26 1 29 18 27 1 30 19 28 1 @SUBSTRUCTURE 1 noname 1