@MOLECULE 112500530 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.5450 -0.9076 1.9829 Cl 1 noname -0.0906 2 F1 -6.3317 1.0930 -7.0342 F 1 noname -0.1694 3 O1 3.7214 -6.9375 -2.7489 O.2 1 noname -0.2920 4 N1 1.5200 -2.7248 -3.6723 N.3 1 noname -0.3019 5 N2 -4.6741 -2.7214 -3.3961 N.3 1 noname -0.0204 6 N3 3.9291 -5.6259 -4.8058 N.3 1 noname -0.0612 7 N4 3.0924 -7.7338 -4.9753 N.3 1 noname -0.0708 8 C1 -1.4544 -2.2423 -3.2876 C.3 1 noname -0.0308 9 C2 -2.4995 -3.2561 -2.6894 C.3 1 noname 0.0285 10 C3 -0.3776 -1.8587 -2.2103 C.3 1 noname -0.0369 11 C4 -0.8630 -2.6822 -4.6837 C.3 1 noname -0.0369 12 C5 -3.6363 -3.6479 -3.6853 C.3 1 noname 0.0153 13 C6 0.6610 -2.4413 -4.8827 C.3 1 noname -0.0015 14 C7 0.8773 -2.7557 -2.3156 C.3 1 noname -0.0015 15 C8 -3.3352 -2.6567 -1.6164 C.2 1 noname -0.0414 16 C9 -4.6721 -2.5024 -2.0655 C.2 1 noname -0.0253 17 C10 2.1276 -4.0658 -3.7578 C.3 1 noname 0.0116 18 C11 -2.9504 -2.1702 -0.3212 C.2 1 noname -0.0272 19 C12 3.3140 -4.2930 -4.7299 C.3 1 noname 0.0199 20 C13 -5.1030 -1.7961 -4.3207 C.2 1 noname -0.0319 21 C14 -5.7088 -1.9753 -1.2487 C.2 1 noname -0.0480 22 C15 -3.9576 -1.5577 0.4819 C.2 1 noname -0.0375 23 C16 -5.3120 -1.4878 0.0310 C.2 1 noname -0.0326 24 C17 4.3930 -6.0966 -6.1088 C.3 1 noname 0.0202 25 C18 -5.9872 -2.1500 -5.3994 C.2 1 noname -0.0405 26 C19 -4.6388 -0.4329 -4.1996 C.2 1 noname -0.0405 27 C20 3.5997 -6.7892 -3.9841 C.2 1 noname -0.0353 28 C21 4.0060 -7.5894 -6.1156 C.3 1 noname 0.0173 29 C22 -6.4147 -1.1494 -6.3317 C.2 1 noname -0.0093 30 C23 -5.0533 0.5669 -5.1249 C.2 1 noname -0.0093 31 C24 -5.9429 0.1888 -6.1833 C.2 1 noname -0.0027 32 H1 -2.0134 -1.3275 -3.4843 H 1 noname 0.0310 33 H2 -1.9884 -4.1729 -2.3689 H 1 noname 0.0369 34 H3 -0.8100 -1.9544 -1.2143 H 1 noname 0.0282 35 H4 -0.0600 -0.8385 -2.4253 H 1 noname 0.0282 36 H5 -1.4162 -2.1902 -5.4838 H 1 noname 0.0282 37 H6 -0.9949 -3.7633 -4.7277 H 1 noname 0.0282 38 H7 -3.9799 -4.6586 -3.4651 H 1 noname 0.0445 39 H8 -3.2911 -3.5943 -4.7178 H 1 noname 0.0445 40 H9 0.8266 -1.4161 -5.2137 H 1 noname 0.0430 41 H10 0.6125 -3.7822 -2.0623 H 1 noname 0.0430 42 H11 1.6250 -2.4818 -1.5713 H 1 noname 0.0430 43 H12 0.9884 -3.0743 -5.7075 H 1 noname 0.0430 44 H13 1.3508 -4.8049 -3.9536 H 1 noname 0.0444 45 H14 2.4993 -4.3199 -2.7651 H 1 noname 0.0444 46 H15 -1.9907 -2.2595 0.0127 H 1 noname 0.0641 47 H16 3.0316 -3.9656 -5.7305 H 1 noname 0.0449 48 H17 4.0908 -3.5918 -4.4252 H 1 noname 0.0449 49 H18 -6.6798 -1.9474 -1.5598 H 1 noname 0.0640 50 H19 -6.0164 -1.0765 0.6435 H 1 noname 0.0638 51 H20 3.8492 -5.5767 -6.8976 H 1 noname 0.0449 52 H21 5.4654 -5.9664 -6.2542 H 1 noname 0.0449 53 H22 -6.3093 -3.1125 -5.5003 H 1 noname 0.0640 54 H23 -4.0051 -0.1833 -3.4404 H 1 noname 0.0640 55 H24 3.4750 -7.8229 -7.0384 H 1 noname 0.0446 56 H25 4.9145 -8.1625 -5.9302 H 1 noname 0.0446 57 H26 2.3257 -8.3230 -4.8979 H 1 noname 0.1324 58 H27 -7.0492 -1.3912 -7.0929 H 1 noname 0.0653 59 H28 -4.7253 1.5286 -5.0367 H 1 noname 0.0653 @BOND 1 1 22 1 2 2 31 1 3 3 27 2 4 4 13 1 5 4 14 1 6 4 17 1 7 5 12 1 8 5 16 1 9 5 20 1 10 6 19 1 11 6 24 1 12 6 27 1 13 7 27 1 14 7 28 1 15 7 57 1 16 8 9 1 17 8 10 1 18 8 11 1 19 8 32 1 20 9 12 1 21 9 15 1 22 9 33 1 23 10 14 1 24 10 34 1 25 10 35 1 26 11 13 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 40 1 32 13 43 1 33 14 41 1 34 14 42 1 35 15 16 2 36 15 18 1 37 16 21 1 38 17 19 1 39 17 44 1 40 17 45 1 41 18 22 2 42 18 46 1 43 19 47 1 44 19 48 1 45 20 25 2 46 20 26 1 47 21 23 2 48 21 49 1 49 22 23 1 50 23 50 1 51 24 28 1 52 24 51 1 53 24 52 1 54 25 29 1 55 25 53 1 56 26 30 2 57 26 54 1 58 28 55 1 59 28 56 1 60 29 31 2 61 29 58 1 62 30 31 1 63 30 59 1 @SUBSTRUCTURE 1 noname 1