@MOLECULE 57339449 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.8676 -5.1831 1.4134 Cl 1 noname -0.0838 2 O1 -0.2484 0.8648 0.9525 O.3 1 noname -0.3292 3 O2 1.3227 -0.3048 -0.1689 O.3 1 noname -0.3404 4 O3 1.4338 3.5040 -0.9644 O.3 1 noname -0.3870 5 O4 -0.2437 -0.3470 -2.5487 O.3 1 noname -0.3842 6 O5 -1.4106 2.6686 -2.2272 O.3 1 noname -0.3872 7 O6 0.0197 3.4936 2.2775 O.3 1 noname -0.3930 8 O7 3.3583 -7.6654 1.5936 O.3 1 noname -0.2760 9 C1 0.7711 1.8403 0.6939 C.3 1 noname 0.1467 10 C2 -0.0979 -0.0883 -0.1199 C.3 1 noname 0.2252 11 C3 0.3284 2.7342 -0.5152 C.3 1 noname 0.1163 12 C4 -0.6973 0.4574 -1.4701 C.3 1 noname 0.1410 13 C5 -0.2912 1.9533 -1.7256 C.3 1 noname 0.1145 14 C6 1.9346 0.8886 0.3805 C.3 1 noname 0.0848 15 C7 1.1583 2.7572 1.8560 C.3 1 noname 0.0774 16 C8 -0.8050 -1.3889 0.2715 C.2 1 noname -0.0246 17 C9 -0.4055 -2.0823 1.4080 C.2 1 noname -0.0294 18 C10 -1.8463 -1.8762 -0.5098 C.2 1 noname -0.0349 19 C11 -1.0473 -3.2629 1.7634 C.2 1 noname -0.0148 20 C12 -2.4881 -3.0569 -0.1545 C.2 1 noname -0.0218 21 C13 -2.0886 -3.7502 0.9821 C.2 1 noname -0.0125 22 C14 -0.6278 -3.9912 2.9572 C.3 1 noname 0.0431 23 C15 0.4133 -4.9508 2.6010 C.2 1 noname -0.0654 24 C16 0.9724 -5.7648 3.5793 C.2 1 noname -0.0494 25 C17 0.8455 -5.0505 1.2837 C.2 1 noname -0.0494 26 C18 1.9635 -6.6784 3.2403 C.2 1 noname -0.0307 27 C19 1.8366 -5.9641 0.9446 C.2 1 noname -0.0307 28 C20 2.3957 -6.7781 1.9229 C.2 1 noname -0.0038 29 C21 4.6318 -7.0490 1.7150 C.3 1 noname 0.0505 30 C22 5.7228 -8.0547 1.3418 C.3 1 noname -0.0410 31 H1 -0.4566 3.4009 -0.1584 H 1 noname 0.0661 32 H2 -1.7850 0.4300 -1.4054 H 1 noname 0.0690 33 H3 0.5020 1.9094 -2.4720 H 1 noname 0.0658 34 H4 2.4570 0.6370 1.3035 H 1 noname 0.0600 35 H5 2.6667 1.3315 -0.2947 H 1 noname 0.0600 36 H6 1.5293 2.1554 2.6856 H 1 noname 0.0595 37 H7 1.9371 3.4469 1.5307 H 1 noname 0.0595 38 H8 1.1570 4.0629 -1.7204 H 1 noname 0.2107 39 H9 -0.6166 -0.0074 -3.3889 H 1 noname 0.2108 40 H10 -1.1240 3.5575 -2.5242 H 1 noname 0.2106 41 H11 0.3586 -1.7247 1.9813 H 1 noname 0.0631 42 H12 -2.1394 -1.3674 -1.3438 H 1 noname 0.0628 43 H13 0.2677 4.0808 3.0219 H 1 noname 0.2101 44 H14 -3.2522 -3.4144 -0.7277 H 1 noname 0.0638 45 H15 -1.4819 -4.5214 3.3783 H 1 noname 0.0366 46 H16 -0.2376 -3.2883 3.6932 H 1 noname 0.0366 47 H17 0.6553 -5.6917 4.5460 H 1 noname 0.0626 48 H18 0.4352 -4.4532 0.5658 H 1 noname 0.0626 49 H19 2.3738 -7.2757 3.9581 H 1 noname 0.0650 50 H20 2.1538 -6.0373 -0.0221 H 1 noname 0.0650 51 H21 4.6850 -6.1902 1.0459 H 1 noname 0.0568 52 H22 4.7789 -6.7183 2.7431 H 1 noname 0.0568 53 H23 6.7003 -7.5815 1.4350 H 1 noname 0.0254 54 H24 5.5758 -8.3854 0.3136 H 1 noname 0.0254 55 H25 5.6696 -8.9135 2.0109 H 1 noname 0.0254 @BOND 1 1 21 1 2 2 9 1 3 2 10 1 4 3 10 1 5 3 14 1 6 11 4 1 7 4 38 1 8 12 5 1 9 5 39 1 10 13 6 1 11 6 40 1 12 7 15 1 13 7 43 1 14 8 28 1 15 8 29 1 16 9 11 1 17 9 14 1 18 9 15 1 19 10 12 1 20 10 16 1 21 11 13 1 22 11 31 1 23 12 13 1 24 12 32 1 25 13 33 1 26 14 34 1 27 14 35 1 28 15 36 1 29 15 37 1 30 16 17 2 31 16 18 1 32 17 19 1 33 17 41 1 34 18 20 2 35 18 42 1 36 19 21 2 37 19 22 1 38 20 21 1 39 20 44 1 40 22 23 1 41 22 45 1 42 22 46 1 43 23 24 2 44 23 25 1 45 24 26 1 46 24 47 1 47 25 27 2 48 25 48 1 49 26 28 2 50 26 49 1 51 27 28 1 52 27 50 1 53 29 30 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1