@MOLECULE DB07203 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.2902 -1.3668 -4.4440 Cl 1 noname -0.0836 2 C1 -3.1149 -0.9290 -3.3157 C.2 1 noname -0.0137 3 C2 -2.5247 -1.9154 -2.4568 C.2 1 noname -0.0217 4 C3 -2.6905 0.4297 -3.1991 C.2 1 noname -0.0466 5 C4 -1.5298 -1.5189 -1.5073 C.2 1 noname -0.0200 6 C5 -1.6978 0.8535 -2.2606 C.2 1 noname -0.0520 7 N1 -0.9957 -2.5015 -0.7049 N.3 1 noname 0.0284 8 C6 -1.1158 -0.1325 -1.4111 C.2 1 noname -0.0513 9 C7 -0.0611 -2.2337 0.2313 C.2 1 noname 0.0725 10 N2 1.2272 -2.1632 -0.1820 N.2 1 noname -0.2059 11 N3 -0.4500 -1.6902 1.4193 N.2 1 noname -0.2037 12 C8 2.1618 -1.5310 0.5717 C.2 1 noname 0.0714 13 C9 0.4699 -1.0619 2.1949 C.2 1 noname 0.1009 14 O1 3.4112 -1.5056 0.0928 O.3 1 noname -0.2339 15 C10 1.7911 -0.9585 1.8028 C.2 1 noname 0.0301 16 N4 0.3416 -0.4430 3.3715 N.2 1 noname -0.1889 17 C11 3.6458 -0.3168 -0.6648 C.3 1 noname 0.0580 18 N5 2.4794 -0.2998 2.7476 N.3 1 noname -0.0084 19 C12 1.5739 0.0056 3.6986 C.2 1 noname -0.0222 20 C13 5.1446 -0.3469 -0.9956 C.3 1 noname -0.0172 21 C14 5.5119 0.8188 -1.9623 C.3 1 noname -0.0482 22 C15 5.9589 -0.4223 0.3352 C.3 1 noname -0.0482 23 C16 6.9206 1.4568 -1.7374 C.3 1 noname -0.0529 24 C17 6.5075 0.9225 0.8600 C.3 1 noname -0.0529 25 C18 7.2851 1.7207 -0.2339 C.3 1 noname -0.0533 26 H1 -2.8302 -2.9595 -2.5253 H 1 noname 0.0655 27 H2 -3.1430 1.1744 -3.8539 H 1 noname 0.0638 28 H3 -1.3936 1.8981 -2.1947 H 1 noname 0.0623 29 H4 -1.3022 -3.4584 -0.8073 H 1 noname 0.1373 30 H5 -0.3570 0.1724 -0.6905 H 1 noname 0.0639 31 H6 3.0793 -0.4204 -1.5903 H 1 noname 0.0575 32 H7 3.4498 0.5220 0.0031 H 1 noname 0.0575 33 H8 3.4654 -0.0811 2.7437 H 1 noname 0.1539 34 H9 1.8084 0.5464 4.6154 H 1 noname 0.1014 35 H10 5.3996 -1.2474 -1.5542 H 1 noname 0.0326 36 H11 5.5487 0.3714 -2.9556 H 1 noname 0.0270 37 H12 4.7945 1.6109 -1.7475 H 1 noname 0.0270 38 H13 5.2524 -0.7587 1.0940 H 1 noname 0.0270 39 H14 6.8405 -1.0215 0.1074 H 1 noname 0.0270 40 H15 7.6376 0.7155 -2.0902 H 1 noname 0.0267 41 H16 6.8759 2.4389 -2.2081 H 1 noname 0.0267 42 H17 5.6339 1.5228 1.1141 H 1 noname 0.0267 43 H18 7.2363 0.6679 1.6295 H 1 noname 0.0267 44 H19 8.3206 1.3956 -0.1329 H 1 noname 0.0266 45 H20 7.0217 2.7637 -0.0580 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 1 20 16 19 2 21 17 20 1 22 18 19 1 23 20 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 25 1 29 3 26 1 30 4 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 17 31 1 35 17 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1