@MOLECULE 76971804 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9153 0.5405 0.3062 Cl 1 noname -0.0845 2 O1 1.4921 -6.4046 3.3344 O.3 1 noname -0.3786 3 O2 -1.2435 -2.2235 -0.1845 O.3 1 noname -0.3673 4 N1 -0.4938 -4.3952 2.6583 N.3 1 noname -0.2964 5 C1 -0.9752 -5.7404 3.0627 C.3 1 noname 0.0220 6 C2 0.9653 -4.0332 2.7262 C.3 1 noname 0.0220 7 C3 -1.0847 -4.1249 1.3612 C.3 1 noname 0.0220 8 C4 0.1272 -6.5364 3.8397 C.3 1 noname 0.0595 9 C5 1.8527 -5.2872 2.4873 C.3 1 noname 0.0595 10 C6 -1.2422 -2.6135 1.1911 C.3 1 noname 0.0607 11 C7 -0.9358 -0.8119 -0.3428 C.3 1 noname 0.1077 12 C8 0.5270 -0.5159 -0.0848 C.2 1 noname -0.0363 13 C9 -1.3704 -0.4206 -1.7257 C.2 1 noname -0.0404 14 C10 0.9181 0.7745 0.4247 C.2 1 noname -0.0372 15 C11 1.5383 -1.4716 -0.4684 C.2 1 noname -0.0372 16 C12 -2.7464 -0.6404 -2.1046 C.2 1 noname -0.0477 17 C13 -0.4657 0.1719 -2.6882 C.2 1 noname -0.0477 18 C14 2.2998 1.1113 0.5565 C.2 1 noname -0.0233 19 C15 2.9220 -1.1433 -0.3401 C.2 1 noname -0.0233 20 C16 -3.2103 -0.2880 -3.4065 C.2 1 noname -0.0580 21 C17 -0.9134 0.5334 -3.9905 C.2 1 noname -0.0580 22 C18 3.2812 0.1456 0.1657 C.2 1 noname -0.0119 23 C19 -2.2830 0.2932 -4.3245 C.2 1 noname -0.0610 24 H1 1.1895 -3.6105 3.7056 H 1 noname 0.0454 25 H2 1.2107 -3.2751 1.9824 H 1 noname 0.0454 26 H3 -1.8593 -5.6360 3.6917 H 1 noname 0.0454 27 H4 -1.2185 -6.2807 2.1478 H 1 noname 0.0454 28 H5 -2.0633 -4.6012 1.3014 H 1 noname 0.0454 29 H6 -0.4695 -4.5225 0.5540 H 1 noname 0.0454 30 H7 -0.1456 -7.5911 3.8785 H 1 noname 0.0579 31 H8 0.1457 -6.1038 4.8399 H 1 noname 0.0579 32 H9 1.7841 -5.5870 1.4416 H 1 noname 0.0579 33 H10 2.9030 -5.0338 2.6314 H 1 noname 0.0579 34 H11 -2.1706 -2.2897 1.6614 H 1 noname 0.0580 35 H12 -0.4112 -2.0926 1.6667 H 1 noname 0.0580 36 H13 -1.5626 -0.2312 0.3612 H 1 noname 0.0706 37 H14 0.2037 1.4512 0.6929 H 1 noname 0.0627 38 H15 1.2638 -2.3841 -0.8323 H 1 noname 0.0627 39 H16 -3.3943 -1.0526 -1.4332 H 1 noname 0.0626 40 H17 0.5077 0.3328 -2.4293 H 1 noname 0.0626 41 H18 2.5813 2.0212 0.9215 H 1 noname 0.0638 42 H19 3.6417 -1.8160 -0.6043 H 1 noname 0.0638 43 H20 -4.1812 -0.4472 -3.6756 H 1 noname 0.0622 44 H21 -0.2749 0.9523 -4.6667 H 1 noname 0.0622 45 H22 -2.6111 0.5472 -5.2563 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 8 1 3 2 9 1 4 3 10 1 5 11 3 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 8 1 10 5 26 1 11 5 27 1 12 6 9 1 13 6 24 1 14 6 25 1 15 7 10 1 16 7 28 1 17 7 29 1 18 8 30 1 19 8 31 1 20 9 32 1 21 9 33 1 22 10 34 1 23 10 35 1 24 11 12 1 25 11 13 1 26 11 36 1 27 12 14 2 28 12 15 1 29 13 16 2 30 13 17 1 31 14 18 1 32 14 37 1 33 15 19 2 34 15 38 1 35 16 20 1 36 16 39 1 37 17 21 2 38 17 40 1 39 18 22 2 40 18 41 1 41 19 22 1 42 19 42 1 43 20 23 2 44 20 43 1 45 21 23 1 46 21 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1