@MOLECULE 76957711 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.9831 -6.6608 4.4016 Cl 1 noname -0.0735 2 Cl2 4.2615 -9.3159 5.7425 Cl 1 noname -0.0735 3 F1 -0.8478 2.4729 5.5647 F 1 noname -0.1662 4 F2 -1.4963 3.1517 -3.7179 F 1 noname -0.1662 5 O1 0.4885 -7.2106 1.0510 O.2 1 noname -0.2920 6 O2 4.0744 -6.4544 5.8754 O.2 1 noname -0.2707 7 N1 0.4645 -4.2270 2.6409 N.3 1 noname -0.2900 8 N2 2.7872 -4.7625 4.2944 N.3 1 noname -0.2915 9 N3 -0.5839 -6.9052 2.9493 N.3 1 noname -0.0848 10 N4 5.9883 -6.7006 4.6330 N.3 1 noname -0.1225 11 C1 1.2861 -5.4901 2.4170 C.3 1 noname 0.0965 12 C2 0.7147 -3.3933 3.8792 C.3 1 noname 0.0118 13 C3 2.0452 -5.9248 3.6870 C.3 1 noname 0.0229 14 C4 2.2076 -3.3718 4.2736 C.3 1 noname 0.0116 15 C5 0.4032 -3.3574 1.4563 C.3 1 noname -0.0009 16 C6 -0.9680 -2.7427 1.2286 C.3 1 noname -0.0395 17 C7 -0.5654 -1.4963 0.4719 C.3 1 noname -0.0410 18 C8 4.2694 -4.8983 4.1323 C.3 1 noname 0.0729 19 C9 -1.4683 -0.2594 0.7407 C.3 1 noname 0.0393 20 C10 0.3881 -6.5812 2.0857 C.2 1 noname 0.0418 21 C11 -1.2252 0.3663 2.0909 C.2 1 noname -0.0554 22 C12 -1.4917 0.6829 -0.4440 C.2 1 noname -0.0554 23 C13 4.7847 -6.0699 4.9193 C.2 1 noname 0.1380 24 C14 -2.4142 0.7380 2.8009 C.2 1 noname -0.0417 25 C15 -1.8433 0.1464 -1.7394 C.2 1 noname -0.0417 26 C16 0.0938 0.6575 2.5933 C.2 1 noname -0.0417 27 C17 -1.2011 2.0834 -0.2922 C.2 1 noname -0.0417 28 C18 -2.2884 1.4556 4.0208 C.2 1 noname -0.0083 29 C19 -1.8448 0.9883 -2.8815 C.2 1 noname -0.0083 30 C20 0.2266 1.3616 3.8219 C.2 1 noname -0.0083 31 C21 -1.2169 2.9470 -1.4191 C.2 1 noname -0.0083 32 C22 6.5866 -7.8526 5.0659 C.2 1 noname 0.0398 33 C23 -0.9703 1.7608 4.4843 C.2 1 noname 0.0191 34 C24 -1.5221 2.3669 -2.6830 C.2 1 noname 0.0191 35 C25 8.0236 -7.9086 4.9372 C.2 1 noname 0.0177 36 C26 5.9191 -9.0403 5.5601 C.2 1 noname 0.0177 37 C27 8.7429 -9.0767 5.2731 C.2 1 noname -0.0207 38 C28 6.6648 -10.1998 5.8943 C.2 1 noname -0.0207 39 C29 8.0693 -10.2093 5.7497 C.2 1 noname -0.0452 40 H1 2.0863 -5.3764 1.6631 H 1 noname 0.0578 41 H2 0.1257 -3.7870 4.7075 H 1 noname 0.0444 42 H3 0.3828 -2.3678 3.7167 H 1 noname 0.0444 43 H4 1.3381 -6.3243 4.4140 H 1 noname 0.0452 44 H5 2.7340 -6.7300 3.4314 H 1 noname 0.0452 45 H6 2.3167 -2.9180 5.2587 H 1 noname 0.0444 46 H7 2.7617 -2.8043 3.5260 H 1 noname 0.0444 47 H8 0.6982 -3.9247 0.5735 H 1 noname 0.0430 48 H9 1.1263 -2.5479 1.5560 H 1 noname 0.0430 49 H10 -1.5530 -3.3909 0.5761 H 1 noname 0.0280 50 H11 -1.4994 -2.4725 2.1412 H 1 noname 0.0280 51 H12 -0.5498 -1.7093 -0.5969 H 1 noname 0.0276 52 H13 0.4346 -1.2167 0.8035 H 1 noname 0.0276 53 H14 4.5086 -5.0355 3.0778 H 1 noname 0.0527 54 H15 4.8050 -3.9988 4.4361 H 1 noname 0.0527 55 H16 -2.4897 -0.6374 0.6958 H 1 noname 0.0402 56 H17 -0.6785 -6.4132 3.7799 H 1 noname 0.1271 57 H18 -1.1929 -7.6316 2.7438 H 1 noname 0.1271 58 H19 -3.3344 0.4915 2.4366 H 1 noname 0.0626 59 H20 -2.0907 -0.8388 -1.8325 H 1 noname 0.0626 60 H21 0.9211 0.3625 2.0747 H 1 noname 0.0626 61 H22 -0.9822 2.4584 0.6308 H 1 noname 0.0626 62 H23 6.5227 -6.2182 3.9829 H 1 noname 0.1372 63 H24 -2.0674 0.6243 -3.8080 H 1 noname 0.0653 64 H25 -3.1119 1.7438 4.5491 H 1 noname 0.0653 65 H26 -1.0177 3.9431 -1.3269 H 1 noname 0.0653 66 H27 1.1441 1.5730 4.2141 H 1 noname 0.0653 67 H28 9.7573 -9.0959 5.1684 H 1 noname 0.0638 68 H29 6.1843 -11.0303 6.2405 H 1 noname 0.0638 69 H30 8.5977 -11.0469 5.9939 H 1 noname 0.0623 @BOND 1 1 35 1 2 2 36 1 3 3 33 1 4 4 34 1 5 5 20 2 6 6 23 2 7 7 11 1 8 7 12 1 9 7 15 1 10 8 13 1 11 8 14 1 12 8 18 1 13 9 20 1 14 9 56 1 15 9 57 1 16 10 23 1 17 10 32 1 18 10 62 1 19 11 13 1 20 11 20 1 21 11 40 1 22 12 14 1 23 12 41 1 24 12 42 1 25 13 43 1 26 13 44 1 27 14 45 1 28 14 46 1 29 15 16 1 30 15 47 1 31 15 48 1 32 16 17 1 33 16 49 1 34 16 50 1 35 17 19 1 36 17 51 1 37 17 52 1 38 18 23 1 39 18 53 1 40 18 54 1 41 19 21 1 42 19 22 1 43 19 55 1 44 21 24 2 45 21 26 1 46 22 25 2 47 22 27 1 48 24 28 1 49 24 58 1 50 25 29 1 51 25 59 1 52 26 30 2 53 26 60 1 54 27 31 2 55 27 61 1 56 28 33 2 57 28 64 1 58 29 34 2 59 29 63 1 60 30 33 1 61 30 66 1 62 31 34 1 63 31 65 1 64 32 35 2 65 32 36 1 66 35 37 1 67 36 38 2 68 37 39 2 69 37 67 1 70 38 39 1 71 38 68 1 72 39 69 1 @SUBSTRUCTURE 1 noname 1