@MOLECULE DB02873 53 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.6528 -0.2559 -3.1602 Cl 1 noname -0.0721 2 C1 -6.7921 -0.6021 -1.5150 C.2 1 noname 0.0243 3 C2 -5.7102 -1.1332 -0.8225 C.2 1 noname 0.0442 4 C3 -7.9888 -0.3563 -0.8519 C.2 1 noname -0.0194 5 N1 -4.5566 -1.3702 -1.4617 N.3 1 noname -0.1035 6 C4 -5.8250 -1.4184 0.5331 C.2 1 noname 0.0243 7 C5 -8.1035 -0.6415 0.5036 C.2 1 noname -0.0414 8 C6 -4.6194 -1.7003 -2.8480 C.2 1 noname 0.0528 9 C7 -3.4001 -1.2796 -0.7429 C.2 1 noname -0.0053 10 Cl2 -4.5119 -2.0630 1.3735 Cl 1 noname -0.0721 11 C8 -7.0216 -1.1726 1.1961 C.2 1 noname -0.0194 12 O1 -5.7060 -1.7631 -3.4628 O.2 1 noname -0.2699 13 N2 -3.3207 -1.9654 -3.5206 N.3 1 noname -0.0515 14 C9 -2.1200 -1.4658 -1.3462 C.2 1 noname -0.0281 15 C10 -3.5120 -0.9592 0.6447 C.2 1 noname -0.0270 16 C11 -2.0383 -1.8648 -2.7688 C.3 1 noname 0.0313 17 C12 -0.9094 -1.2412 -0.6149 C.2 1 noname -0.0227 18 C13 -2.3076 -0.7998 1.3904 C.2 1 noname -0.0177 19 C14 0.3342 -1.3404 -1.2278 C.2 1 noname 0.0069 20 C15 -1.0305 -0.9121 0.7651 C.2 1 noname -0.0407 21 N3 -2.3764 -0.5397 2.7031 N.3 1 noname -0.1315 22 C16 1.4917 -1.1166 -0.4915 C.2 1 noname 0.0487 23 C17 0.4203 -1.6634 -2.5770 C.2 1 noname -0.0179 24 C18 -2.3884 -1.7523 3.4225 C.3 1 noname 0.0157 25 C19 -3.5563 0.1816 2.9781 C.3 1 noname 0.0157 26 F1 1.4112 -0.8143 0.7713 F 1 noname -0.1602 27 C20 2.7353 -1.2158 -1.1044 C.2 1 noname 0.0452 28 C21 1.6639 -1.7626 -3.1900 C.2 1 noname -0.0085 29 C22 -2.4669 -1.4553 4.9214 C.3 1 noname 0.0084 30 C23 -3.6349 0.4786 4.4769 C.3 1 noname 0.0084 31 C24 2.8214 -1.5388 -2.4537 C.2 1 noname 0.0365 32 N4 -2.5589 -0.0713 5.2208 N.3 1 noname -0.3141 33 F2 3.9854 -1.6317 -3.0273 F 1 noname -0.1636 34 H1 -8.8372 0.0602 -1.3950 H 1 noname 0.0638 35 H2 -9.0419 -0.4487 1.0236 H 1 noname 0.0623 36 H3 -7.1117 -1.3963 2.2591 H 1 noname 0.0638 37 H4 -3.3095 -2.2166 -4.4989 H 1 noname 0.1327 38 H5 -4.4858 -0.8401 1.1197 H 1 noname 0.0656 39 H6 -1.6338 -2.8768 -2.7547 H 1 noname 0.0484 40 H7 -1.4829 -1.0626 -3.2549 H 1 noname 0.0484 41 H8 -0.1288 -0.7430 1.3537 H 1 noname 0.0645 42 H9 -0.4874 -1.8388 -3.1544 H 1 noname 0.0631 43 H10 -3.3097 -2.2541 3.1268 H 1 noname 0.0447 44 H11 -1.4243 -2.2183 3.2186 H 1 noname 0.0447 45 H12 -3.4455 1.1283 2.4494 H 1 noname 0.0447 46 H13 -4.3732 -0.4932 2.7221 H 1 noname 0.0447 47 H14 3.6431 -1.0403 -0.5271 H 1 noname 0.0684 48 H15 1.7314 -2.0159 -4.2480 H 1 noname 0.0653 49 H16 -3.4040 -1.8755 5.2866 H 1 noname 0.0441 50 H17 -1.5208 -1.7671 5.3638 H 1 noname 0.0441 51 H18 -3.5280 1.5563 4.6000 H 1 noname 0.0441 52 H19 -4.5193 -0.0289 4.8622 H 1 noname 0.0441 53 H20 -1.9599 0.4364 5.8560 H 1 noname 0.1223 @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 5 8 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 2 15 9 15 1 16 13 16 1 17 14 17 1 18 14 16 1 19 15 18 2 20 17 19 1 21 17 20 2 22 18 21 1 23 18 20 1 24 19 22 2 25 19 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 2 31 24 29 1 32 25 30 1 33 27 31 2 34 28 31 1 35 29 32 1 36 30 32 1 37 31 33 1 38 4 34 1 39 7 35 1 40 11 36 1 41 13 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 20 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 27 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 32 53 1 @SUBSTRUCTURE 1 noname 1