@MOLECULE 76958453 47 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.9813 6.7588 2.6378 Cl 1 noname -0.0858 2 O1 0.2172 -1.4876 -1.3155 O.3 1 noname -0.2641 3 O2 -0.2051 -2.1619 1.4710 O.3 1 noname -0.1980 4 O3 -1.6636 -0.4658 1.2098 O.2 1 noname -0.2421 5 C1 -1.0731 -1.6340 -0.7410 C.3 1 noname 0.1569 6 C2 -2.0326 -0.6274 -1.3789 C.3 1 noname -0.0167 7 C3 -1.5842 -3.0544 -0.9905 C.3 1 noname -0.0255 8 C4 -0.9965 -1.3898 0.6964 C.2 1 noname 0.1568 9 C5 -2.1129 -0.8833 -2.8852 C.3 1 noname -0.0621 10 C6 0.6682 -0.2343 -1.0954 C.2 1 noname -0.0034 11 C7 1.5968 2.3465 -0.6421 C.2 1 noname -0.0643 12 C8 2.0846 3.7019 -0.4041 C.3 1 noname 0.0352 13 C9 0.3994 0.7726 -2.0152 C.2 1 noname -0.0292 14 C10 1.4013 0.0492 0.0510 C.2 1 noname -0.0292 15 C11 0.8637 2.0630 -1.7885 C.2 1 noname -0.0494 16 C12 1.8657 1.3396 0.2776 C.2 1 noname -0.0494 17 C13 1.0830 4.4549 0.3452 C.2 1 noname -0.0504 18 C14 -0.5527 -2.3990 2.8272 C.3 1 noname 0.0537 19 C15 -0.1122 3.8476 0.7122 C.2 1 noname -0.0499 20 C16 1.3247 5.7792 0.6916 C.2 1 noname -0.0499 21 C17 0.5028 -3.2977 3.4746 C.3 1 noname -0.0409 22 C18 -1.0657 4.5645 1.4256 C.2 1 noname -0.0273 23 C19 0.3712 6.4961 1.4050 C.2 1 noname -0.0273 24 C20 -0.8240 5.8887 1.7720 C.2 1 noname -0.0174 25 H1 -3.0231 -0.7398 -0.9380 H 1 noname 0.0299 26 H2 -1.6685 0.3845 -1.2012 H 1 noname 0.0299 27 H3 -2.5747 -3.1668 -0.5495 H 1 noname 0.0265 28 H4 -1.6414 -3.2367 -2.0636 H 1 noname 0.0265 29 H5 -0.9006 -3.7716 -0.5360 H 1 noname 0.0265 30 H6 -2.7965 -0.1662 -3.3397 H 1 noname 0.0231 31 H7 -2.4770 -1.8952 -3.0629 H 1 noname 0.0231 32 H8 -1.1224 -0.7709 -3.3262 H 1 noname 0.0231 33 H9 2.2701 4.1942 -1.3588 H 1 noname 0.0365 34 H10 3.0109 3.6593 0.1688 H 1 noname 0.0365 35 H11 -0.1386 0.5645 -2.8564 H 1 noname 0.0650 36 H12 1.5986 -0.6897 0.7260 H 1 noname 0.0650 37 H13 0.6664 2.8019 -2.4635 H 1 noname 0.0626 38 H14 2.4037 1.5476 1.1189 H 1 noname 0.0626 39 H15 -1.5250 -2.8896 2.8727 H 1 noname 0.0570 40 H16 -0.5992 -1.4501 3.3616 H 1 noname 0.0570 41 H17 -0.2896 2.8758 0.4580 H 1 noname 0.0626 42 H18 2.2018 6.2248 0.4223 H 1 noname 0.0626 43 H19 0.2359 -3.4797 4.5157 H 1 noname 0.0254 44 H20 0.5492 -4.2466 2.9402 H 1 noname 0.0254 45 H21 1.4751 -2.8072 3.4292 H 1 noname 0.0254 46 H22 -1.9428 4.1188 1.6948 H 1 noname 0.0638 47 H23 0.5486 7.4678 1.6592 H 1 noname 0.0638 @BOND 1 1 24 1 2 5 2 1 3 2 10 1 4 3 8 1 5 3 18 1 6 4 8 2 7 5 6 1 8 5 7 1 9 5 8 1 10 6 9 1 11 6 25 1 12 6 26 1 13 7 27 1 14 7 28 1 15 7 29 1 16 9 30 1 17 9 31 1 18 9 32 1 19 10 13 2 20 10 14 1 21 11 12 1 22 11 15 2 23 11 16 1 24 12 17 1 25 12 33 1 26 12 34 1 27 13 15 1 28 13 35 1 29 14 16 2 30 14 36 1 31 15 37 1 32 16 38 1 33 17 19 2 34 17 20 1 35 18 21 1 36 18 39 1 37 18 40 1 38 19 22 1 39 19 41 1 40 20 23 2 41 20 42 1 42 21 43 1 43 21 44 1 44 21 45 1 45 22 24 2 46 22 46 1 47 23 24 1 48 23 47 1 @SUBSTRUCTURE 1 noname 1