@MOLECULE DB01772 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 4.1223 0.9505 -1.2492 F 1 noname -0.1647 2 C1 3.1414 0.5875 -0.4754 C.2 1 noname 0.0321 3 C2 1.8805 1.2417 -0.5913 C.2 1 noname 0.0180 4 C3 3.3490 -0.4617 0.4766 C.2 1 noname 0.0048 5 C4 0.8349 0.8037 0.2732 C.2 1 noname -0.0094 6 C5 2.3162 -0.8850 1.3649 C.2 1 noname -0.0249 7 C6 1.0719 -0.2106 1.2427 C.2 1 noname -0.0809 8 C7 -0.5018 1.1761 0.3753 C.2 1 noname -0.0180 9 N1 -0.0304 -0.4080 1.9734 N.3 1 noname -0.0491 10 C8 -1.2584 2.1361 -0.3498 C.2 1 noname 0.0646 11 C9 -0.9696 0.4031 1.4700 C.2 1 noname -0.0795 12 C10 -0.1753 -1.2952 3.0597 C.3 1 noname -0.0662 13 C11 -2.2694 2.8593 0.4134 C.2 1 noname 0.0704 14 C12 -1.3302 2.5628 -1.6473 C.2 1 noname 0.0585 15 O1 -2.9671 2.4346 1.3597 O.2 1 noname -0.2861 16 N2 -2.2797 4.1732 -0.1724 N.3 1 noname 0.0784 17 C13 -0.8740 2.0181 -2.9180 C.2 1 noname -0.0386 18 C14 -2.0904 3.8061 -1.5645 C.2 1 noname 0.0690 19 C15 -0.2257 0.7381 -3.0010 C.2 1 noname -0.0427 20 C16 -1.2001 2.6396 -4.1935 C.2 1 noname -0.0652 21 O2 -2.5145 4.4566 -2.5441 O.2 1 noname -0.2863 22 C17 0.1140 0.1247 -4.2532 C.2 1 noname -0.0277 23 C18 -0.8655 2.0611 -5.4707 C.2 1 noname -0.0572 24 N3 0.7226 -1.0688 -4.2805 N.3 1 noname -0.1429 25 C19 -0.2048 0.8025 -5.4711 C.2 1 noname -0.0562 26 C20 2.1203 -0.8842 -4.2644 C.3 1 noname 0.0284 27 C21 2.8152 -2.2469 -4.2957 C.3 1 noname 0.0900 28 O3 4.2229 -2.0609 -4.2795 O.3 1 noname -0.3893 29 C22 2.4142 -2.9948 -5.5688 C.3 1 noname 0.0704 30 O4 3.0591 -4.2595 -5.5978 O.3 1 noname -0.3935 31 H1 1.7224 2.0443 -1.3116 H 1 noname 0.0660 32 H2 4.3211 -0.9522 0.5265 H 1 noname 0.0653 33 H3 2.4692 -1.6790 2.0958 H 1 noname 0.0643 34 H4 -1.9742 0.4302 1.8921 H 1 noname 0.0798 35 H5 -0.1271 -2.3225 2.6987 H 1 noname 0.0436 36 H6 0.6268 -1.1244 3.7778 H 1 noname 0.0436 37 H7 -1.1375 -1.1244 3.5424 H 1 noname 0.0436 38 H8 -2.3873 5.0787 0.2619 H 1 noname 0.1407 39 H9 0.0180 0.2120 -2.0781 H 1 noname 0.0645 40 H10 -1.7258 3.5945 -4.1922 H 1 noname 0.0629 41 H11 -1.1052 2.5611 -6.4092 H 1 noname 0.0623 42 H12 0.2209 -1.9450 -4.3082 H 1 noname 0.1282 43 H13 0.0629 0.3477 -6.4248 H 1 noname 0.0639 44 H14 2.3532 -0.3627 -5.1928 H 1 noname 0.0459 45 H15 2.3381 -0.4136 -3.3056 H 1 noname 0.0459 46 H16 2.5881 -2.8301 -3.4032 H 1 noname 0.0638 47 H17 4.5298 -2.0204 -3.3708 H 1 noname 0.2106 48 H18 1.3479 -3.2133 -5.5104 H 1 noname 0.0591 49 H19 2.8120 -2.4458 -6.4223 H 1 noname 0.0591 50 H20 3.2128 -4.5610 -4.6994 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 2 12 9 12 1 13 9 11 1 14 10 13 1 15 10 14 2 16 13 15 2 17 13 16 1 18 14 17 1 19 14 18 1 20 16 18 1 21 17 19 2 22 17 20 1 23 18 21 2 24 19 22 1 25 20 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 26 27 1 31 27 28 1 32 27 29 1 33 29 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 16 38 1 42 19 39 1 43 20 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1