@MOLECULE DB06956 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8937 1.3207 0.0779 Cl 1 noname -0.0735 2 C1 2.2072 1.2893 0.0508 C.2 1 noname 0.0054 3 C2 1.4439 2.5039 -0.0182 C.2 1 noname 0.0416 4 C3 1.4893 0.0499 0.0959 C.2 1 noname 0.0098 5 O1 2.1047 3.6755 -0.1324 O.3 1 noname -0.2758 6 C4 0.0111 2.5272 0.0288 C.2 1 noname 0.0108 7 C5 0.0435 0.0167 0.0403 C.2 1 noname -0.0087 8 C6 -0.6691 1.2726 0.0786 C.2 1 noname 0.0293 9 C7 -0.7367 -1.1598 -0.2367 C.2 1 noname -0.0036 10 O2 -2.0163 1.2600 0.1640 O.3 1 noname -0.2797 11 N1 -2.0742 -1.2642 -0.1073 N.3 1 noname 0.0215 12 C8 -0.3345 -2.3239 -0.8901 C.2 1 noname 0.0491 13 N2 -2.5280 -2.3488 -0.6619 N.2 1 noname -0.2857 14 C9 0.9687 -2.6996 -1.1942 C.2 1 noname 0.1049 15 C10 -1.4970 -3.0365 -1.1782 C.2 1 noname 0.0476 16 O3 1.9235 -1.9588 -0.8746 O.2 1 noname -0.2731 17 N3 1.2016 -3.8559 -1.8300 N.3 1 noname -0.1346 18 C11 2.4580 -4.2181 -2.1232 C.2 1 noname -0.0030 19 C12 2.6996 -5.4176 -2.7827 C.2 1 noname -0.0233 20 C13 3.5197 -3.3944 -1.7677 C.2 1 noname -0.0233 21 C14 4.0028 -5.7933 -3.0868 C.2 1 noname -0.0117 22 C15 4.8229 -3.7701 -2.0718 C.2 1 noname -0.0117 23 C16 5.0645 -4.9696 -2.7313 C.2 1 noname -0.0200 24 C17 6.3678 -5.3453 -3.0354 C.2 1 noname 0.0915 25 O4 7.3225 -4.6045 -2.7158 O.2 1 noname -0.2988 26 C18 6.6215 -6.6052 -3.7282 C.3 1 noname -0.0010 27 H1 2.0509 -0.8811 0.1736 H 1 noname 0.0647 28 H2 2.2989 4.0200 0.7423 H 1 noname 0.2182 29 H3 -0.5420 3.4664 0.0267 H 1 noname 0.0678 30 H4 -2.2785 1.2575 1.0875 H 1 noname 0.2182 31 H5 -2.6747 -0.5982 0.3575 H 1 noname 0.1754 32 H6 -1.5855 -3.9785 -1.7194 H 1 noname 0.0865 33 H7 0.4302 -4.4545 -2.0883 H 1 noname 0.1374 34 H8 1.8670 -6.0636 -3.0614 H 1 noname 0.0639 35 H9 3.3302 -2.4538 -1.2505 H 1 noname 0.0639 36 H10 4.1923 -6.7339 -3.6040 H 1 noname 0.0630 37 H11 5.6555 -3.1241 -1.7931 H 1 noname 0.0630 38 H12 6.7809 -7.3967 -2.9959 H 1 noname 0.0313 39 H13 5.7641 -6.8554 -4.3529 H 1 noname 0.0313 40 H14 7.5090 -6.5040 -4.3529 H 1 noname 0.0313 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 15 2 17 14 16 2 18 14 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 4 27 1 30 5 28 1 31 6 29 1 32 10 30 1 33 11 31 1 34 15 32 1 35 17 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 26 38 1 41 26 39 1 42 26 40 1 @SUBSTRUCTURE 1 noname 1