@MOLECULE 59119386 62 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.9926 2.6585 0.2711 Cl 1 noname -0.0735 2 O1 -0.1950 3.7273 -0.0715 O.3 1 noname -0.3046 3 O2 3.3869 1.1263 0.2972 O.2 1 noname -0.2673 4 O3 5.7590 -2.2012 -0.0331 O.2 1 noname -0.2746 5 O4 9.5201 -1.3048 -2.3502 O.3 1 noname -0.2644 6 O5 12.0959 -2.3742 1.6370 O.3 1 noname -0.2644 7 O6 12.0051 -1.5531 -1.0582 O.3 1 noname -0.2581 8 N1 1.4134 -0.0772 0.0127 N.3 1 noname -0.1092 9 N2 0.8542 4.4618 0.1907 N.2 1 noname -0.1628 10 N3 7.2686 -2.6613 1.6154 N.3 1 noname -0.1377 11 C1 0.0123 -0.0180 -0.1199 C.2 1 noname 0.0278 12 C2 -0.6594 1.2586 -0.1510 C.2 1 noname 0.0352 13 C3 1.4924 2.3480 0.1971 C.2 1 noname 0.1002 14 C4 0.1328 2.4127 -0.0242 C.2 1 noname 0.1530 15 C5 2.0788 -1.3121 0.0566 C.2 1 noname -0.0152 16 C6 2.1388 1.0881 0.1645 C.2 1 noname 0.1252 17 C7 1.9101 3.6577 0.4310 C.2 1 noname 0.0960 18 C8 -0.8613 -1.1571 -0.1719 C.2 1 noname -0.0194 19 C9 3.0340 -1.5879 1.0739 C.2 1 noname -0.0221 20 C10 -2.0863 1.3191 -0.2385 C.2 1 noname 0.0311 21 C11 3.5992 -2.8805 1.2014 C.2 1 noname -0.0415 22 C12 1.8120 -2.3626 -0.8658 C.2 1 noname -0.0287 23 C13 4.8420 -3.0622 1.9767 C.3 1 noname 0.0468 24 C14 -2.2443 -1.0728 -0.4545 C.2 1 noname -0.0249 25 C15 -2.8656 0.1803 -0.5016 C.2 1 noname -0.0169 26 C16 3.1926 -3.9468 0.3625 C.2 1 noname -0.0499 27 C17 2.3096 -3.6752 -0.7014 C.2 1 noname -0.0502 28 C18 3.2120 4.1624 0.9108 C.3 1 noname 0.0553 29 C19 5.9830 -2.6057 1.1393 C.2 1 noname 0.1311 30 C20 8.4574 -2.3787 0.9747 C.2 1 noname -0.0168 31 C21 9.7028 -2.5140 1.6432 C.2 1 noname -0.0107 32 C22 8.4691 -1.9666 -0.3849 C.2 1 noname -0.0107 33 C23 9.6461 -1.6881 -1.0738 C.2 1 noname 0.0404 34 C24 10.9221 -2.2393 0.9726 C.2 1 noname 0.0404 35 C25 10.8762 -1.8255 -0.3880 C.2 1 noname 0.0478 36 C26 9.5491 -2.4475 -3.1926 C.3 1 noname 0.0424 37 C27 12.5794 -3.7000 1.4793 C.3 1 noname 0.0424 38 C28 12.3279 -0.1790 -0.9030 C.3 1 noname 0.0425 39 H1 -0.5416 -2.1163 -0.0265 H 1 noname 0.0639 40 H2 3.3353 -0.8410 1.7003 H 1 noname 0.0642 41 H3 1.1627 -2.2092 -1.6420 H 1 noname 0.0639 42 H4 4.7947 -2.4615 2.8850 H 1 noname 0.0411 43 H5 5.0475 -4.1028 2.2278 H 1 noname 0.0411 44 H6 -2.7859 -1.9205 -0.6231 H 1 noname 0.0623 45 H7 -3.8582 0.2645 -0.7212 H 1 noname 0.0638 46 H8 3.5329 -4.8944 0.5257 H 1 noname 0.0625 47 H9 2.0331 -4.4167 -1.3450 H 1 noname 0.0623 48 H10 3.4477 3.7042 1.8713 H 1 noname 0.0296 49 H11 3.1615 5.2450 1.0273 H 1 noname 0.0296 50 H12 3.9881 3.9106 0.1880 H 1 noname 0.0296 51 H13 7.3546 -2.9411 2.5402 H 1 noname 0.1371 52 H14 9.7209 -2.8126 2.6183 H 1 noname 0.0668 53 H15 7.5800 -1.8711 -0.8755 H 1 noname 0.0668 54 H16 9.4465 -2.1354 -4.2319 H 1 noname 0.0535 55 H17 8.7268 -3.1132 -2.9304 H 1 noname 0.0535 56 H18 10.4962 -2.9710 -3.0623 H 1 noname 0.0535 57 H19 13.5233 -3.8085 2.0136 H 1 noname 0.0535 58 H20 11.8506 -4.4030 1.8828 H 1 noname 0.0535 59 H21 12.7356 -3.9062 0.4204 H 1 noname 0.0535 60 H22 13.2456 0.0424 -1.4478 H 1 noname 0.0535 61 H23 11.5154 0.4318 -1.2965 H 1 noname 0.0535 62 H24 12.4705 0.0435 0.1545 H 1 noname 0.0535 @BOND 1 1 20 1 2 2 9 1 3 2 14 1 4 3 16 2 5 4 29 2 6 5 33 1 7 5 36 1 8 6 34 1 9 6 37 1 10 7 35 1 11 7 38 1 12 8 11 1 13 8 15 1 14 8 16 1 15 9 17 2 16 10 29 1 17 10 30 1 18 10 51 1 19 11 12 2 20 11 18 1 21 12 14 1 22 12 20 1 23 13 14 2 24 13 16 1 25 13 17 1 26 15 19 1 27 15 22 2 28 17 28 1 29 18 24 2 30 18 39 1 31 19 21 2 32 19 40 1 33 20 25 2 34 21 23 1 35 21 26 1 36 22 27 1 37 22 41 1 38 23 29 1 39 23 42 1 40 23 43 1 41 24 25 1 42 24 44 1 43 25 45 1 44 26 27 2 45 26 46 1 46 27 47 1 47 28 48 1 48 28 49 1 49 28 50 1 50 30 31 2 51 30 32 1 52 31 34 1 53 31 52 1 54 32 33 2 55 32 53 1 56 33 35 1 57 34 35 2 58 36 54 1 59 36 55 1 60 36 56 1 61 37 57 1 62 37 58 1 63 37 59 1 64 38 60 1 65 38 61 1 66 38 62 1 @SUBSTRUCTURE 1 noname 1