@MOLECULE 71316597 55 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.2536 4.2619 -2.7213 Cl 1 noname -0.0845 2 F1 -2.0664 1.5248 12.0884 F 1 noname -0.1639 3 O1 -3.5933 -0.1997 -1.5188 O.3 1 noname -0.3849 4 O2 -4.4345 -0.9246 6.8503 O.2 1 noname -0.2978 5 N1 -2.4545 -1.0601 2.2446 N.3 1 noname -0.3030 6 C1 -2.6550 0.2053 -0.5159 C.3 1 noname 0.0922 7 C2 -1.8056 -1.0906 -0.2264 C.3 1 noname -0.0070 8 C3 -3.6084 0.6129 0.6742 C.3 1 noname -0.0070 9 C4 -3.7381 -0.4144 1.8153 C.3 1 noname 0.0013 10 C5 -1.3472 -1.2145 1.2380 C.3 1 noname 0.0013 11 C6 -1.9028 -0.5457 3.5157 C.3 1 noname -0.0014 12 C7 -1.7412 1.3110 -1.0143 C.2 1 noname -0.0370 13 C8 -2.8972 -0.8133 4.6524 C.3 1 noname -0.0331 14 C9 -1.5594 1.4819 -2.4055 C.2 1 noname -0.0376 15 C10 -0.9798 2.1237 -0.1277 C.2 1 noname -0.0376 16 C11 -2.3604 -0.2538 5.9410 C.3 1 noname 0.0120 17 C12 -0.6089 2.3716 -2.9027 C.2 1 noname -0.0234 18 C13 -0.0531 3.0588 -0.6344 C.2 1 noname -0.0234 19 C14 -3.3264 -0.3674 7.0421 C.2 1 noname 0.0921 20 C15 0.1527 3.1739 -2.0238 C.2 1 noname -0.0119 21 C16 -2.9889 0.1363 8.3184 C.2 1 noname -0.0241 22 C17 -3.9290 -0.0439 9.3617 C.2 1 noname -0.0084 23 C18 -1.7616 0.7924 8.5926 C.2 1 noname -0.0125 24 C19 -3.6406 0.4245 10.6644 C.2 1 noname 0.0068 25 C20 -1.4680 1.2512 9.8772 C.2 1 noname 0.0017 26 C21 -4.6621 0.2366 11.7180 C.3 1 noname 0.0210 27 C22 -2.4000 1.0651 10.9087 C.2 1 noname 0.0323 28 C23 -5.5847 1.4619 11.7848 C.3 1 noname -0.0612 29 H1 -2.3819 -1.9938 -0.4612 H 1 noname 0.0312 30 H2 -0.9107 -1.1093 -0.8463 H 1 noname 0.0312 31 H3 -4.6385 0.7790 0.3247 H 1 noname 0.0312 32 H4 -3.3133 1.5686 1.1154 H 1 noname 0.0312 33 H5 -0.8683 -2.1917 1.3824 H 1 noname 0.0431 34 H6 -0.5607 -0.4653 1.3829 H 1 noname 0.0431 35 H7 -4.4601 -1.2012 1.6000 H 1 noname 0.0431 36 H8 -4.1995 0.2047 2.5713 H 1 noname 0.0431 37 H9 -1.6854 0.5232 3.3926 H 1 noname 0.0430 38 H10 -0.9520 -1.0540 3.7731 H 1 noname 0.0430 39 H11 -3.8337 -0.2775 4.5148 H 1 noname 0.0284 40 H12 -3.0595 -1.8843 4.7792 H 1 noname 0.0284 41 H13 -3.0612 -0.7360 -2.1131 H 1 noname 0.2113 42 H14 -2.0962 0.9449 -3.0677 H 1 noname 0.0627 43 H15 -1.0665 2.0607 0.8965 H 1 noname 0.0627 44 H16 -2.0928 0.7932 5.7989 H 1 noname 0.0350 45 H17 -1.4201 -0.7248 6.2277 H 1 noname 0.0350 46 H18 -0.4510 2.4372 -3.9135 H 1 noname 0.0638 47 H19 0.4745 3.6522 -0.0032 H 1 noname 0.0638 48 H20 -4.8305 -0.5110 9.1738 H 1 noname 0.0634 49 H21 -1.0356 0.9558 7.8793 H 1 noname 0.0631 50 H22 -5.2535 -0.6518 11.4963 H 1 noname 0.0314 51 H23 -4.1724 0.1836 12.6904 H 1 noname 0.0314 52 H24 -0.5678 1.7163 10.0289 H 1 noname 0.0653 53 H25 -6.3322 1.3119 12.5638 H 1 noname 0.0234 54 H26 -6.0825 1.5947 10.8243 H 1 noname 0.0234 55 H27 -4.9943 2.3491 12.0138 H 1 noname 0.0234 @BOND 1 1 20 1 2 2 27 1 3 3 6 1 4 3 41 1 5 4 19 2 6 5 9 1 7 5 10 1 8 5 11 1 9 6 7 1 10 6 8 1 11 6 12 1 12 7 10 1 13 7 29 1 14 7 30 1 15 8 9 1 16 8 31 1 17 8 32 1 18 9 35 1 19 9 36 1 20 10 33 1 21 10 34 1 22 11 13 1 23 11 37 1 24 11 38 1 25 12 14 2 26 12 15 1 27 13 16 1 28 13 39 1 29 13 40 1 30 14 17 1 31 14 42 1 32 15 18 2 33 15 43 1 34 16 19 1 35 16 44 1 36 16 45 1 37 17 20 2 38 17 46 1 39 18 20 1 40 18 47 1 41 19 21 1 42 21 22 2 43 21 23 1 44 22 24 1 45 22 48 1 46 23 25 2 47 23 49 1 48 24 26 1 49 24 27 2 50 25 27 1 51 25 52 1 52 26 28 1 53 26 50 1 54 26 51 1 55 28 53 1 56 28 54 1 57 28 55 1 @SUBSTRUCTURE 1 noname 1