@MOLECULE DB07419 41 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4521 2.9212 6.0497 Cl 1 noname -0.0680 2 C1 1.6025 3.1990 4.3926 C.2 1 noname 0.0235 3 C2 0.6948 2.6296 3.5072 C.2 1 noname 0.0610 4 C3 2.6342 3.9973 3.9125 C.2 1 noname -0.0046 5 F1 -0.2708 1.8824 3.9565 F 1 noname -0.1560 6 C4 0.8187 2.8585 2.1418 C.2 1 noname 0.0296 7 C5 2.7581 4.2263 2.5471 C.2 1 noname -0.0240 8 C6 1.8503 3.6569 1.6617 C.2 1 noname 0.0168 9 O1 1.9707 3.8792 0.3356 O.3 1 noname -0.2707 10 C7 1.2287 5.0366 -0.0195 C.3 1 noname 0.0905 11 C8 1.3650 5.2886 -1.5224 C.3 1 noname 0.1587 12 O2 2.7333 5.4855 -1.8471 O.3 1 noname -0.3783 13 C9 0.6021 6.4787 -1.8876 C.2 1 noname 0.1466 14 C10 0.8267 4.0814 -2.2929 C.3 1 noname -0.0251 15 O3 -0.3285 6.3941 -2.7178 O.2 1 noname -0.2637 16 N1 0.8995 7.6616 -1.3327 N.3 1 noname -0.1301 17 C11 0.1993 8.7538 -1.6679 C.2 1 noname -0.0033 18 C12 0.5078 9.9808 -1.0923 C.2 1 noname 0.0112 19 C13 -0.8356 8.6597 -2.5911 C.2 1 noname -0.0207 20 C14 -0.2186 11.1138 -1.4399 C.2 1 noname 0.0383 21 C15 -1.5619 9.7927 -2.9387 C.2 1 noname -0.0023 22 C16 -1.2534 11.0198 -2.3631 C.2 1 noname 0.0266 23 C17 0.1055 12.4027 -0.8354 C.3 1 noname 0.4174 24 C18 -1.9286 12.0729 -2.6863 C.1 1 noname 0.0684 25 F2 -0.6264 12.5660 0.3124 F 1 noname -0.1661 26 F3 1.4424 12.4431 -0.5345 F 1 noname -0.1661 27 F4 -0.1954 13.4092 -1.7163 F 1 noname -0.1661 28 N2 -2.5285 13.0086 -2.9734 N.1 1 noname -0.1827 29 H1 3.3460 4.4439 4.6068 H 1 noname 0.0640 30 H2 0.1069 2.4120 1.4475 H 1 noname 0.0681 31 H3 3.5671 4.8523 2.1707 H 1 noname 0.0650 32 H4 0.1875 4.7897 0.1883 H 1 noname 0.0607 33 H5 1.7084 5.8622 0.5062 H 1 noname 0.0607 34 H6 3.2465 5.5593 -1.0392 H 1 noname 0.2116 35 H7 0.4880 3.3221 -1.5880 H 1 noname 0.0266 36 H8 -0.0086 4.3935 -2.9198 H 1 noname 0.0266 37 H9 1.6170 3.6685 -2.9198 H 1 noname 0.0266 38 H10 1.6515 7.7299 -0.6619 H 1 noname 0.1372 39 H11 1.3193 10.0546 -0.3683 H 1 noname 0.0646 40 H12 -1.0775 7.6975 -3.0424 H 1 noname 0.0639 41 H13 -2.3735 9.7189 -3.6627 H 1 noname 0.0637 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 18 20 1 21 19 21 2 22 20 22 2 23 20 23 1 24 21 22 1 25 22 24 1 26 23 25 1 27 23 26 1 28 23 27 1 29 24 28 3 30 4 29 1 31 6 30 1 32 7 31 1 33 10 32 1 34 10 33 1 35 12 34 1 36 14 35 1 37 14 36 1 38 14 37 1 39 16 38 1 40 18 39 1 41 19 40 1 42 21 41 1 @SUBSTRUCTURE 1 noname 1