@MOLECULE 71587833 49 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6037 -3.1196 -5.2672 Cl 1 noname -0.0817 2 F1 3.0911 1.4112 0.0937 F 1 noname -0.1589 3 F2 4.6610 -2.7832 -1.6905 F 1 noname -0.1589 4 O1 -3.7813 -10.4596 0.6318 O.3 1 noname -0.2195 5 O2 -2.5770 -9.5907 2.3250 O.2 1 noname -0.2604 6 N1 1.7297 -0.9129 0.2737 N.2 1 noname -0.2503 7 N2 -1.6731 -3.2454 -1.2208 N.2 1 noname -0.2162 8 N3 -2.7284 -2.6055 0.7800 N.2 1 noname -0.2292 9 N4 -3.7294 -4.1641 -0.6531 N.3 1 noname 0.0337 10 C1 0.5312 -2.6753 -1.9339 C.2 1 noname -0.0010 11 C2 1.7452 -1.9203 -1.9419 C.2 1 noname 0.0073 12 C3 -0.5067 -2.6077 -0.9149 C.2 1 noname 0.0402 13 C4 -0.5002 -1.9164 0.3368 C.2 1 noname -0.0008 14 C5 2.3120 -1.2104 -0.8415 C.2 1 noname 0.0338 15 C6 0.5224 -1.0568 0.8937 C.3 1 noname 0.0684 16 C7 3.6469 -0.7410 -0.8690 C.2 1 noname 0.0668 17 C8 0.3118 -3.5593 -3.0523 C.2 1 noname -0.0152 18 C9 2.4750 -1.9266 -3.1774 C.2 1 noname 0.0063 19 C10 -1.6235 -1.9387 1.1898 C.2 1 noname 0.0238 20 C11 1.2243 -3.7633 -4.1078 C.2 1 noname -0.0113 21 C12 2.3489 -2.9383 -4.1414 C.2 1 noname 0.0046 22 C13 -2.7593 -3.2466 -0.4154 C.2 1 noname 0.0902 23 C14 3.9411 0.6132 -0.4933 C.2 1 noname 0.0544 24 C15 4.7378 -1.5042 -1.4433 C.2 1 noname 0.0544 25 C16 -3.6197 -5.4524 -0.1876 C.2 1 noname -0.0040 26 C17 5.1580 1.2131 -0.8717 C.2 1 noname -0.0071 27 C18 5.9393 -0.8818 -1.8707 C.2 1 noname -0.0071 28 C19 6.1412 0.4844 -1.5943 C.2 1 noname -0.0298 29 C20 -4.6879 -6.3672 -0.4676 C.2 1 noname -0.0360 30 C21 -2.4558 -5.8579 0.5629 C.2 1 noname -0.0360 31 C22 -3.4105 -8.0610 0.7548 C.2 1 noname -0.0242 32 C23 -4.5863 -7.7066 0.0133 C.2 1 noname -0.0049 33 C24 -2.3406 -7.1759 1.0445 C.2 1 noname -0.0049 34 C25 -3.2345 -9.4078 1.2778 C.2 1 noname 0.0784 35 H1 0.0989 -0.0733 1.0973 H 1 noname 0.0567 36 H2 0.7009 -1.3952 1.9143 H 1 noname 0.0567 37 H3 -0.5474 -4.0830 -3.1741 H 1 noname 0.0630 38 H4 3.1667 -1.2032 -3.3725 H 1 noname 0.0645 39 H5 -1.6039 -1.4644 2.0926 H 1 noname 0.0844 40 H6 1.0691 -4.4818 -4.8149 H 1 noname 0.0638 41 H7 -4.5900 -3.7990 -0.3944 H 1 noname 0.1373 42 H8 5.3364 2.1862 -0.6232 H 1 noname 0.0653 43 H9 6.6480 -1.4174 -2.3719 H 1 noname 0.0653 44 H10 6.9914 0.9499 -1.9121 H 1 noname 0.0624 45 H11 -5.5042 -6.0663 -1.0000 H 1 noname 0.0639 46 H12 -1.7114 -5.1850 0.7457 H 1 noname 0.0639 47 H13 -5.3239 -8.3884 -0.1639 H 1 noname 0.0631 48 H14 -1.5256 -7.4802 1.5771 H 1 noname 0.0631 49 H15 -4.0594 -11.2531 1.1351 H 1 noname 0.2216 @BOND 1 1 21 1 2 2 23 1 3 3 24 1 4 4 34 1 5 4 49 1 6 5 34 2 7 6 14 2 8 6 15 1 9 7 12 2 10 7 22 1 11 8 19 1 12 8 22 2 13 9 22 1 14 9 25 1 15 9 41 1 16 10 11 2 17 10 12 1 18 10 17 1 19 11 14 1 20 11 18 1 21 12 13 1 22 13 15 1 23 13 19 2 24 14 16 1 25 15 35 1 26 15 36 1 27 16 23 2 28 16 24 1 29 17 20 2 30 17 37 1 31 18 21 2 32 18 38 1 33 19 39 1 34 20 21 1 35 20 40 1 36 23 26 1 37 24 27 2 38 25 29 2 39 25 30 1 40 26 28 2 41 26 42 1 42 27 28 1 43 27 43 1 44 28 44 1 45 29 32 1 46 29 45 1 47 30 33 2 48 30 46 1 49 31 32 2 50 31 33 1 51 31 34 1 52 32 47 1 53 33 48 1 @SUBSTRUCTURE 1 noname 1