@MOLECULE 91800114 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7389 4.1120 0.7868 Cl 1 noname -0.0842 2 O1 0.5769 -5.1680 -2.6180 O.3 1 noname -0.3331 3 O2 0.4490 -3.6388 -0.8323 O.3 1 noname -0.3158 4 O3 4.3653 -3.8832 -3.7062 O.3 1 noname -0.3873 5 O4 2.2236 -2.0321 -3.2423 O.3 1 noname -0.3849 6 O5 3.1947 -6.6490 -4.1852 O.3 1 noname -0.3869 7 O6 0.7146 -6.8329 -0.1537 O.3 1 noname -0.2098 8 O7 2.8343 -6.1837 -0.2349 O.2 1 noname -0.2442 9 O8 -0.7328 -3.3249 1.4255 O.2 1 noname -0.2558 10 N1 -0.2210 -1.0452 1.8776 N.3 1 noname -0.1169 11 N2 1.8159 -1.9345 -0.0963 N.2 1 noname -0.2310 12 C1 3.0011 -4.2978 -3.6035 C.3 1 noname 0.1139 13 C2 2.2620 -3.3281 -2.6496 C.3 1 noname 0.1335 14 C3 2.9634 -5.7643 -3.0885 C.3 1 noname 0.1186 15 C4 0.8147 -3.7909 -2.2387 C.3 1 noname 0.1900 16 C5 1.6301 -6.1215 -2.3317 C.3 1 noname 0.1743 17 C6 0.4750 -2.2986 -0.2378 C.3 1 noname 0.2256 18 C7 1.7691 -6.3722 -0.8668 C.2 1 noname 0.1515 19 C8 -0.1938 -2.2275 1.0912 C.2 1 noname 0.1600 20 C9 0.5162 0.1714 1.5713 C.2 1 noname 0.0066 21 C10 2.4471 -0.8743 0.2583 C.2 1 noname 0.0127 22 C11 1.6856 0.2372 0.7158 C.2 1 noname 0.0058 23 C12 3.8876 -0.9633 0.1496 C.2 1 noname -0.0298 24 C13 -1.0814 -1.1334 3.0540 C.3 1 noname -0.0005 25 C14 0.0982 1.4382 2.1238 C.2 1 noname -0.0168 26 C15 2.1038 1.5240 0.2977 C.2 1 noname 0.0045 27 C16 0.7890 2.6531 1.9349 C.2 1 noname -0.0130 28 C17 1.8616 2.6846 1.0419 C.2 1 noname -0.0052 29 C18 4.5380 -2.2407 0.3538 C.2 1 noname -0.0345 30 C19 4.8005 0.1150 -0.1605 C.2 1 noname -0.0345 31 C20 5.9457 -2.3982 0.3219 C.2 1 noname -0.0532 32 C21 6.2092 -0.0326 -0.1675 C.2 1 noname -0.0532 33 C22 6.7840 -1.2904 0.0822 C.2 1 noname -0.0523 34 H1 2.5531 -4.2297 -4.5989 H 1 noname 0.0658 35 H2 2.9038 -3.2642 -1.7754 H 1 noname 0.0682 36 H3 3.8275 -5.9094 -2.4352 H 1 noname 0.0662 37 H4 0.0824 -3.2162 -2.8162 H 1 noname 0.0952 38 H5 1.2501 -7.0526 -2.7562 H 1 noname 0.0743 39 H6 -0.0616 -1.6103 -0.9033 H 1 noname 0.0968 40 H7 4.8465 -4.4889 -4.3079 H 1 noname 0.2106 41 H8 3.1385 -1.7143 -3.3924 H 1 noname 0.2108 42 H9 3.1723 -7.5758 -3.8676 H 1 noname 0.2107 43 H10 0.6261 -6.6022 0.7946 H 1 noname 0.2214 44 H11 -2.1059 -1.3345 2.7406 H 1 noname 0.0403 45 H12 -1.0471 -0.1910 3.6007 H 1 noname 0.0403 46 H13 -0.7337 -1.9404 3.6989 H 1 noname 0.0403 47 H14 -0.7564 1.5096 2.6847 H 1 noname 0.0640 48 H15 2.5662 1.6514 -0.5815 H 1 noname 0.0645 49 H16 0.4549 3.5045 2.4029 H 1 noname 0.0638 50 H17 4.0379 -3.1131 0.5463 H 1 noname 0.0629 51 H18 4.5346 1.0587 -0.3996 H 1 noname 0.0629 52 H19 6.3556 -3.3198 0.4736 H 1 noname 0.0622 53 H20 6.8060 0.7733 -0.3537 H 1 noname 0.0622 54 H21 7.7980 -1.4008 0.0900 H 1 noname 0.0622 @BOND 1 1 28 1 2 2 15 1 3 2 16 1 4 15 3 1 5 17 3 1 6 12 4 1 7 4 40 1 8 13 5 1 9 5 41 1 10 14 6 1 11 6 42 1 12 7 18 1 13 7 43 1 14 8 18 2 15 9 19 2 16 10 19 1 17 10 20 1 18 10 24 1 19 11 17 1 20 11 21 2 21 12 13 1 22 12 14 1 23 12 34 1 24 13 15 1 25 13 35 1 26 14 16 1 27 14 36 1 28 15 37 1 29 16 18 1 30 16 38 1 31 17 19 1 32 17 39 1 33 20 22 2 34 20 25 1 35 21 22 1 36 21 23 1 37 22 26 1 38 23 29 2 39 23 30 1 40 24 44 1 41 24 45 1 42 24 46 1 43 25 27 2 44 25 47 1 45 26 28 2 46 26 48 1 47 27 28 1 48 27 49 1 49 29 31 1 50 29 50 1 51 30 32 2 52 30 51 1 53 31 33 2 54 31 52 1 55 32 33 1 56 32 53 1 57 33 54 1 @SUBSTRUCTURE 1 noname 1