@MOLECULE 76970318 40 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.0462 1.5950 3.6157 Cl 1 noname -0.0274 2 O1 8.2408 -0.6989 0.6771 O.3 1 noname -0.3892 3 O2 5.6961 -0.0509 1.5180 O.3 1 noname -0.1898 4 N1 8.5697 -3.3641 -0.5026 N.3 1 noname -0.3006 5 N2 4.6556 0.5953 1.3226 N.2 1 noname -0.1737 6 N3 1.1368 2.8688 0.7707 N.2 1 noname -0.2430 7 C1 9.0818 -3.9672 -1.7958 C.3 1 noname -0.0017 8 C2 8.3976 -4.2886 0.6912 C.3 1 noname -0.0017 9 C3 9.5555 -5.4512 -1.7845 C.3 1 noname -0.0403 10 C4 7.9060 -5.7083 0.3222 C.3 1 noname -0.0403 11 C5 8.8004 -6.3662 -0.7701 C.3 1 noname -0.0509 12 C6 7.4022 -2.4641 -0.7512 C.3 1 noname 0.0267 13 C7 7.1118 -1.5331 0.4398 C.3 1 noname 0.0928 14 C8 5.8488 -0.7098 0.2669 C.3 1 noname 0.1044 15 C9 4.2114 1.4115 2.1961 C.2 1 noname 0.0726 16 C10 3.0703 2.1411 2.0031 C.2 1 noname 0.0132 17 C11 2.6790 3.0197 3.0583 C.2 1 noname -0.0042 18 C12 2.2608 2.0751 0.8243 C.2 1 noname 0.0332 19 C13 1.5131 3.8304 2.9803 C.2 1 noname -0.0147 20 C14 0.7466 3.7211 1.7824 C.2 1 noname 0.0114 21 H1 8.3382 -3.8291 -2.5806 H 1 noname 0.0430 22 H2 9.8867 -3.3334 -2.1681 H 1 noname 0.0430 23 H3 7.7059 -3.8381 1.4029 H 1 noname 0.0430 24 H4 9.3951 -4.4440 1.1023 H 1 noname 0.0430 25 H5 9.4656 -5.8689 -2.7872 H 1 noname 0.0279 26 H6 10.5944 -5.4319 -1.4553 H 1 noname 0.0279 27 H7 6.8772 -5.6554 -0.0339 H 1 noname 0.0279 28 H8 7.8643 -6.3391 1.2102 H 1 noname 0.0279 29 H9 8.2200 -7.1109 -1.3148 H 1 noname 0.0267 30 H10 9.5914 -6.9124 -0.2563 H 1 noname 0.0267 31 H11 6.5189 -3.0656 -0.9659 H 1 noname 0.0458 32 H12 7.6072 -1.8620 -1.6364 H 1 noname 0.0458 33 H13 6.9137 -2.1246 1.3286 H 1 noname 0.0639 34 H14 5.0014 -1.3749 0.1007 H 1 noname 0.0622 35 H15 5.9031 -0.0166 -0.5726 H 1 noname 0.0622 36 H16 8.4227 -0.1605 -0.1213 H 1 noname 0.2106 37 H17 3.2561 3.0676 3.8979 H 1 noname 0.0631 38 H18 2.5086 1.4602 0.0492 H 1 noname 0.0846 39 H19 1.2403 4.4553 3.7388 H 1 noname 0.0638 40 H20 -0.0998 4.2796 1.6728 H 1 noname 0.0839 @BOND 1 1 15 1 2 13 2 1 3 2 36 1 4 3 5 1 5 3 14 1 6 4 7 1 7 4 8 1 8 4 12 1 9 5 15 2 10 6 18 1 11 6 20 2 12 7 9 1 13 7 21 1 14 7 22 1 15 8 10 1 16 8 23 1 17 8 24 1 18 9 11 1 19 9 25 1 20 9 26 1 21 10 11 1 22 10 27 1 23 10 28 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 31 1 28 12 32 1 29 13 14 1 30 13 33 1 31 14 34 1 32 14 35 1 33 15 16 1 34 16 17 1 35 16 18 2 36 17 19 2 37 17 37 1 38 18 38 1 39 19 20 1 40 19 39 1 41 20 40 1 @SUBSTRUCTURE 1 noname 1