@MOLECULE 71454201 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8853 7.1870 -1.0154 Cl 1 noname -0.0846 2 F1 -0.5739 0.3545 3.9350 F 1 noname -0.2495 3 O1 -0.8993 3.5879 0.3440 O.3 1 noname -0.2081 4 O2 -1.3361 3.4796 -1.7787 O.2 1 noname -0.2526 5 N1 -0.3078 0.1587 0.9669 N.3 1 noname -0.2939 6 C1 -0.7641 0.3549 -0.4489 C.3 1 noname 0.0228 7 C2 1.0577 -0.4116 0.7419 C.3 1 noname 0.0107 8 C3 -0.0277 1.6127 -1.0979 C.3 1 noname 0.0675 9 C4 1.5631 1.5969 -0.8739 C.3 1 noname -0.0010 10 C5 2.0393 0.7166 0.3220 C.3 1 noname -0.0297 11 C6 -0.3452 -0.9674 -1.1625 C.3 1 noname -0.0352 12 C7 0.8773 -1.4756 -0.3656 C.3 1 noname -0.0360 13 C8 -1.2773 -0.5846 1.8682 C.3 1 noname 0.0274 14 C9 2.2986 2.9154 -0.8790 C.2 1 noname -0.0490 15 C10 -0.7491 2.9056 -0.8242 C.2 1 noname 0.1417 16 C11 -0.8179 -0.8424 3.3126 C.3 1 noname 0.1022 17 C12 2.9851 3.3858 -2.0209 C.2 1 noname -0.0456 18 C13 2.3772 3.7396 0.2709 C.2 1 noname -0.0456 19 C14 3.5596 4.6780 -2.0409 C.2 1 noname -0.0256 20 C15 2.7774 5.0842 0.2089 C.2 1 noname -0.0256 21 C16 3.3671 5.5658 -0.9674 C.2 1 noname -0.0125 22 C17 -0.5453 3.2503 1.6954 C.3 1 noname 0.0453 23 H1 -1.8475 0.5053 -0.5315 H 1 noname 0.0475 24 H2 1.5072 -0.8424 1.6391 H 1 noname 0.0467 25 H3 -0.1606 1.4878 -2.1888 H 1 noname 0.0431 26 H4 1.9370 1.0211 -1.7263 H 1 noname 0.0361 27 H5 2.2496 1.3537 1.1811 H 1 noname 0.0289 28 H6 3.0075 0.2778 0.0807 H 1 noname 0.0289 29 H7 -1.1551 -1.6931 -1.0874 H 1 noname 0.0283 30 H8 -0.1103 -0.7488 -2.2042 H 1 noname 0.0283 31 H9 0.6402 -2.4372 0.0896 H 1 noname 0.0283 32 H10 1.7875 -1.5307 -0.9628 H 1 noname 0.0283 33 H11 -2.2351 -0.0644 1.8789 H 1 noname 0.0457 34 H12 -1.4524 -1.5596 1.4135 H 1 noname 0.0457 35 H13 -1.5981 -1.3798 3.8516 H 1 noname 0.0637 36 H14 0.0941 -1.4393 3.3027 H 1 noname 0.0637 37 H15 3.0903 2.7826 -2.8457 H 1 noname 0.0626 38 H16 2.1527 3.3664 1.1970 H 1 noname 0.0626 39 H17 4.1247 4.9643 -2.8401 H 1 noname 0.0638 40 H18 2.6383 5.6820 1.0244 H 1 noname 0.0638 41 H19 -1.4425 3.2410 2.3145 H 1 noname 0.0536 42 H20 -0.0810 2.2643 1.7139 H 1 noname 0.0536 43 H21 0.1558 3.9894 2.0829 H 1 noname 0.0536 @BOND 1 1 21 1 2 2 16 1 3 3 15 1 4 3 22 1 5 4 15 2 6 5 6 1 7 5 7 1 8 5 13 1 9 6 8 1 10 6 11 1 11 6 23 1 12 7 10 1 13 7 12 1 14 7 24 1 15 8 9 1 16 8 15 1 17 8 25 1 18 9 10 1 19 9 14 1 20 9 26 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 31 1 27 12 32 1 28 13 16 1 29 13 33 1 30 13 34 1 31 14 17 2 32 14 18 1 33 16 35 1 34 16 36 1 35 17 19 1 36 17 37 1 37 18 20 2 38 18 38 1 39 19 21 2 40 19 39 1 41 20 21 1 42 20 40 1 43 22 41 1 44 22 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1