@MOLECULE 109374076 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1536 0.3862 3.8593 Cl 1 noname -0.1160 2 Cl2 1.4957 -2.8420 1.2635 Cl 1 noname -0.1209 3 F1 -1.1885 2.3614 -0.6557 F 1 noname -0.2424 4 O1 3.8007 0.9821 4.5737 O.3 1 noname -0.3327 5 O2 4.1836 3.0726 3.5417 O.3 1 noname -0.3436 6 O3 5.7966 -0.9595 4.4757 O.2 1 noname -0.2767 7 O4 7.3321 1.6616 2.6042 O.3 1 noname -0.2014 8 O5 -5.1034 -0.2165 0.6176 O.2 1 noname -0.3030 9 O6 8.7288 3.1125 1.5959 O.2 1 noname -0.2538 10 C1 3.4568 -0.2504 2.4493 C.3 1 noname 0.0113 11 C2 2.4779 0.8813 1.9760 C.3 1 noname -0.0253 12 C3 1.1835 0.4135 1.2463 C.3 1 noname -0.0128 13 C4 4.4564 0.6629 3.3093 C.3 1 noname 0.1636 14 C5 0.2615 -0.4222 2.2478 C.3 1 noname 0.0768 15 C6 4.4265 2.0568 2.5628 C.3 1 noname 0.0982 16 C7 3.3531 2.0242 1.4528 C.3 1 noname -0.0194 17 C8 2.6338 -1.3670 3.1796 C.3 1 noname -0.0260 18 C9 1.1996 -1.6976 2.5901 C.3 1 noname 0.0549 19 C10 -1.2959 -0.5878 1.7063 C.3 1 noname 0.0310 20 C11 0.4477 1.6054 0.6128 C.3 1 noname -0.0128 21 C12 4.2211 -0.9936 1.2983 C.3 1 noname -0.0560 22 C13 5.7862 0.0458 3.7271 C.2 1 noname 0.1770 23 C14 3.9389 2.3878 4.7882 C.3 1 noname 0.1645 24 C15 -0.7255 1.1371 -0.2240 C.3 1 noname 0.1229 25 C16 -1.6815 0.3448 0.5533 C.2 1 noname -0.0060 26 C17 -1.5632 -2.0611 1.2592 C.3 1 noname -0.0504 27 C18 -2.4022 -0.4134 2.7195 C.2 1 noname -0.0385 28 C19 7.1599 0.5170 3.3968 C.3 1 noname 0.1180 29 C20 2.6610 2.9341 5.4280 C.3 1 noname -0.0107 30 C21 5.1705 2.5953 5.6719 C.3 1 noname -0.0107 31 C22 -2.9876 0.5155 0.2153 C.2 1 noname 0.0329 32 C23 -3.6706 -0.0901 2.3891 C.2 1 noname 0.0171 33 C24 -3.9700 0.0518 1.0550 C.2 1 noname 0.0666 34 C25 8.5753 2.0926 2.3021 C.2 1 noname 0.1420 35 C26 9.7405 1.3675 2.8003 C.3 1 noname 0.0308 36 C27 10.5853 2.2978 3.6731 C.3 1 noname -0.0560 37 H1 2.0831 1.4418 2.8176 H 1 noname 0.0314 38 H2 1.4961 -0.2074 0.4022 H 1 noname 0.0326 39 H3 5.2960 2.3117 1.9598 H 1 noname 0.0640 40 H4 2.7847 2.9541 1.4696 H 1 noname 0.0297 41 H5 3.7995 1.7583 0.4946 H 1 noname 0.0297 42 H6 2.5436 -1.1190 4.2372 H 1 noname 0.0289 43 H7 3.2244 -2.2831 3.1883 H 1 noname 0.0289 44 H8 0.7071 -2.3073 3.3491 H 1 noname 0.0490 45 H9 0.0908 2.2713 1.3985 H 1 noname 0.0303 46 H10 1.1257 2.1580 -0.0377 H 1 noname 0.0303 47 H11 4.8714 -1.7560 1.7272 H 1 noname 0.0237 48 H12 3.5010 -1.4647 0.6292 H 1 noname 0.0237 49 H13 4.8217 -0.2764 0.7389 H 1 noname 0.0237 50 H14 -0.3957 0.5749 -1.0979 H 1 noname 0.0709 51 H15 -2.5904 -2.1530 0.9063 H 1 noname 0.0243 52 H16 -1.4081 -2.7313 2.1047 H 1 noname 0.0243 53 H17 -0.8775 -2.3267 0.4546 H 1 noname 0.0243 54 H18 -2.2576 -0.5210 3.6855 H 1 noname 0.0587 55 H19 7.7350 -0.3072 2.9748 H 1 noname 0.0657 56 H20 7.6914 0.6591 4.3378 H 1 noname 0.0657 57 H21 2.7664 4.0066 5.5916 H 1 noname 0.0285 58 H22 1.8153 2.7490 4.7657 H 1 noname 0.0285 59 H23 2.4908 2.4359 6.3824 H 1 noname 0.0285 60 H24 5.3089 3.6604 5.8580 H 1 noname 0.0285 61 H25 5.0292 2.0761 6.6198 H 1 noname 0.0285 62 H26 6.0510 2.1973 5.1673 H 1 noname 0.0285 63 H27 -3.2778 1.0442 -0.5759 H 1 noname 0.0664 64 H28 -4.3585 0.0671 3.0881 H 1 noname 0.0660 65 H29 9.4112 0.5135 3.3923 H 1 noname 0.0369 66 H30 10.3378 1.0174 1.9584 H 1 noname 0.0369 67 H31 11.4552 1.7564 4.0450 H 1 noname 0.0236 68 H32 9.9879 2.6479 4.5150 H 1 noname 0.0236 69 H33 10.9145 3.1517 3.0812 H 1 noname 0.0236 @BOND 1 14 1 1 2 18 2 1 3 24 3 1 4 4 13 1 5 4 23 1 6 5 15 1 7 5 23 1 8 6 22 2 9 7 28 1 10 7 34 1 11 8 33 2 12 9 34 2 13 10 11 1 14 10 13 1 15 10 17 1 16 10 21 1 17 11 12 1 18 11 16 1 19 11 37 1 20 12 14 1 21 12 20 1 22 12 38 1 23 13 15 1 24 13 22 1 25 14 18 1 26 14 19 1 27 15 16 1 28 15 39 1 29 16 40 1 30 16 41 1 31 17 18 1 32 17 42 1 33 17 43 1 34 18 44 1 35 19 25 1 36 19 26 1 37 19 27 1 38 20 24 1 39 20 45 1 40 20 46 1 41 21 47 1 42 21 48 1 43 21 49 1 44 22 28 1 45 23 29 1 46 23 30 1 47 24 25 1 48 24 50 1 49 25 31 2 50 26 51 1 51 26 52 1 52 26 53 1 53 27 32 2 54 27 54 1 55 28 55 1 56 28 56 1 57 29 57 1 58 29 58 1 59 29 59 1 60 30 60 1 61 30 61 1 62 30 62 1 63 31 33 1 64 31 63 1 65 32 33 1 66 32 64 1 67 34 35 1 68 35 36 1 69 35 65 1 70 35 66 1 71 36 67 1 72 36 68 1 73 36 69 1 @SUBSTRUCTURE 1 noname 1