@MOLECULE 76971191 63 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.1851 -4.5046 2.1452 Cl 1 noname -0.0838 2 O1 -1.1817 0.0217 -5.8411 O.3 1 noname -0.2041 3 O2 0.1604 1.8301 -5.8697 O.2 1 noname -0.2515 4 N1 -1.1845 -1.8156 -2.6456 N.3 1 noname -0.2984 5 N2 -1.9849 -2.4729 -0.0170 N.3 1 noname -0.1323 6 C1 -1.5879 -3.2145 -2.3088 C.3 1 noname 0.0116 7 C2 -1.5581 -0.6585 -1.7693 C.3 1 noname 0.0116 8 C3 -1.8387 -1.0458 -0.2741 C.3 1 noname 0.0159 9 C4 -2.5271 -3.2966 -1.0732 C.3 1 noname 0.0159 10 C5 -1.5574 -1.5202 -4.0281 C.3 1 noname 0.0225 11 C6 -1.4538 -3.1338 1.0549 C.2 1 noname -0.0241 12 C7 -0.8195 -0.2652 -4.4984 C.3 1 noname 0.0691 13 C8 -0.0288 -3.3443 1.1034 C.2 1 noname -0.0345 14 C9 -2.3293 -3.7765 2.0108 C.2 1 noname -0.0635 15 C10 -1.0228 1.3867 -7.8502 C.3 1 noname 0.0673 16 C11 -7.0184 3.2550 -9.2931 C.3 1 noname -0.0430 17 C12 -6.7159 2.2735 -8.1590 C.3 1 noname 0.0068 18 C13 -2.5324 1.6219 -7.9321 C.2 1 noname -0.0568 19 C14 -0.6504 1.0918 -6.4697 C.2 1 noname 0.1440 20 C15 -5.2754 2.0491 -8.0809 C.2 1 noname -0.0569 21 C16 0.5215 -4.2345 2.0709 C.2 1 noname -0.0164 22 C17 -1.7840 -4.6711 2.9726 C.2 1 noname -0.0546 23 C18 -3.3198 0.8084 -8.7386 C.2 1 noname -0.0550 24 C19 -3.1166 2.6490 -7.2000 C.2 1 noname -0.0550 25 C20 -0.3187 2.5844 -8.2990 C.3 1 noname -0.0489 26 C21 -4.6913 1.0220 -8.8130 C.2 1 noname -0.0624 27 C22 -4.4880 2.8626 -7.2744 C.2 1 noname -0.0624 28 C23 -0.3646 -4.8924 2.9752 C.2 1 noname -0.0579 29 C24 -8.5280 3.4901 -9.3750 C.3 1 noname -0.0624 30 C25 -6.3094 4.5831 -9.0208 C.3 1 noname -0.0624 31 H1 -2.0794 -3.6681 -3.1695 H 1 noname 0.0444 32 H2 -0.6701 -3.7541 -2.0753 H 1 noname 0.0444 33 H3 -2.4315 -0.1556 -2.1844 H 1 noname 0.0444 34 H4 -0.7942 0.1160 -1.8381 H 1 noname 0.0444 35 H5 -2.7270 -0.5206 0.0767 H 1 noname 0.0448 36 H6 -1.0239 -0.7085 0.3666 H 1 noname 0.0448 37 H7 -3.5180 -2.9330 -1.3452 H 1 noname 0.0448 38 H8 -2.5901 -4.3417 -0.7700 H 1 noname 0.0448 39 H9 -2.6329 -1.3527 -4.0864 H 1 noname 0.0454 40 H10 -1.2857 -2.3617 -4.6654 H 1 noname 0.0454 41 H11 -1.0912 0.5763 -3.8611 H 1 noname 0.0586 42 H12 0.2560 -0.4327 -4.4400 H 1 noname 0.0586 43 H13 0.5832 -2.8582 0.4480 H 1 noname 0.0654 44 H14 -3.3318 -3.5892 1.9950 H 1 noname 0.0639 45 H15 -0.7511 0.5452 -8.4875 H 1 noname 0.0456 46 H16 -6.6636 2.8404 -10.2367 H 1 noname 0.0300 47 H17 -7.2210 1.3273 -8.3530 H 1 noname 0.0318 48 H18 -7.0708 2.6881 -7.2154 H 1 noname 0.0318 49 H19 -2.3870 -5.1448 3.6452 H 1 noname 0.0623 50 H20 -2.8912 0.0547 -9.2758 H 1 noname 0.0625 51 H21 -2.5388 3.2459 -6.6082 H 1 noname 0.0625 52 H22 0.7568 2.4168 -8.2407 H 1 noname 0.0242 53 H23 -0.5967 2.8046 -9.3297 H 1 noname 0.0242 54 H24 -0.5904 3.4259 -7.6617 H 1 noname 0.0242 55 H25 -5.2690 0.4251 -9.4048 H 1 noname 0.0625 56 H26 -4.9166 3.6163 -6.7371 H 1 noname 0.0625 57 H27 0.0263 -5.5476 3.6522 H 1 noname 0.0638 58 H28 -8.7435 4.1893 -10.1829 H 1 noname 0.0233 59 H29 -9.0331 2.5439 -9.5689 H 1 noname 0.0233 60 H30 -8.8829 3.9047 -8.4314 H 1 noname 0.0233 61 H31 -6.5249 5.2823 -9.8288 H 1 noname 0.0233 62 H32 -6.6643 4.9977 -8.0773 H 1 noname 0.0233 63 H33 -5.2339 4.4156 -8.9625 H 1 noname 0.0233 @BOND 1 1 21 1 2 2 12 1 3 2 19 1 4 3 19 2 5 4 6 1 6 4 7 1 7 4 10 1 8 5 8 1 9 5 9 1 10 5 11 1 11 6 9 1 12 6 31 1 13 6 32 1 14 7 8 1 15 7 33 1 16 7 34 1 17 8 35 1 18 8 36 1 19 9 37 1 20 9 38 1 21 10 12 1 22 10 39 1 23 10 40 1 24 11 13 2 25 11 14 1 26 12 41 1 27 12 42 1 28 13 21 1 29 13 43 1 30 14 22 2 31 14 44 1 32 15 18 1 33 15 19 1 34 15 25 1 35 15 45 1 36 16 17 1 37 16 29 1 38 16 30 1 39 16 46 1 40 17 20 1 41 17 47 1 42 17 48 1 43 18 23 2 44 18 24 1 45 20 26 2 46 20 27 1 47 21 28 2 48 22 28 1 49 22 49 1 50 23 26 1 51 23 50 1 52 24 27 2 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 57 26 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 30 63 1 @SUBSTRUCTURE 1 noname 1