@MOLECULE 118374999 59 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 -7.0360 3.9638 -2.3806 Cl 1 noname -0.0815 2 Cl2 0.2026 -2.1304 2.1859 Cl 1 noname -0.0745 3 Cl3 -0.8341 -1.0391 -3.2312 Cl 1 noname -0.0745 4 O1 1.2963 1.4464 0.6528 O.3 1 noname -0.3221 5 O2 -2.6096 2.0471 -1.0822 O.3 1 noname -0.2715 6 O3 -13.8023 2.5495 -6.2703 O.3 1 noname -0.2193 7 O4 -12.7403 3.7448 -7.8755 O.2 1 noname -0.2600 8 N1 1.0685 0.1621 0.6245 N.2 1 noname -0.1510 9 C1 -6.6029 2.3712 -5.0233 C.3 1 noname 0.0235 10 C2 -7.7131 1.3497 -4.8102 C.3 1 noname 0.0224 11 C3 -6.6530 1.0483 -5.8660 C.3 1 noname -0.0382 12 C4 -5.5447 2.3706 -4.0276 C.2 1 noname -0.0327 13 C5 -9.0101 1.7385 -5.3641 C.2 1 noname -0.0295 14 C6 0.3325 3.4972 -0.5107 C.3 1 noname 0.0764 15 C7 -0.0635 4.2695 0.7374 C.3 1 noname -0.0436 16 C8 1.3778 4.3162 0.2115 C.3 1 noname -0.0436 17 C9 0.4239 2.0748 -0.1656 C.2 1 noname 0.1053 18 C10 -5.6799 3.0269 -2.7759 C.2 1 noname -0.0055 19 C11 -4.3993 1.6026 -4.3224 C.2 1 noname -0.0429 20 C12 -10.0917 1.8388 -4.4668 C.2 1 noname -0.0440 21 C13 -9.1785 2.0951 -6.7310 C.2 1 noname -0.0440 22 C14 -0.4013 1.0931 -0.6552 C.2 1 noname 0.0714 23 C15 -4.6487 2.8809 -1.8350 C.2 1 noname 0.0018 24 C16 -3.4443 1.4475 -3.3879 C.2 1 noname -0.0275 25 C17 -3.5181 2.0910 -2.1084 C.2 1 noname 0.0026 26 C18 -11.3337 2.2444 -4.9763 C.2 1 noname -0.0067 27 C19 -10.4000 2.4778 -7.2270 C.2 1 noname -0.0067 28 C20 -1.4721 1.3712 -1.5402 C.3 1 noname 0.0830 29 C21 0.0373 -0.1364 -0.1870 C.2 1 noname 0.0917 30 C22 -11.4909 2.5521 -6.3555 C.2 1 noname -0.0106 31 C23 -0.4587 -1.4422 -0.4416 C.2 1 noname 0.0343 32 C24 -12.6996 2.9701 -6.8869 C.2 1 noname 0.0820 33 C25 -0.4147 -2.4068 0.6128 C.2 1 noname 0.0242 34 C26 -0.9591 -1.8310 -1.7270 C.2 1 noname 0.0242 35 C27 -0.9066 -3.7034 0.3682 C.2 1 noname -0.0188 36 C28 -1.5156 -3.0980 -1.9062 C.2 1 noname -0.0188 37 C29 -1.4622 -4.0413 -0.8781 C.2 1 noname -0.0314 38 H1 -7.0293 3.3569 -5.3182 H 1 noname 0.0359 39 H2 -7.6005 0.7000 -3.9172 H 1 noname 0.0358 40 H3 -6.7239 1.3329 -6.9028 H 1 noname 0.0279 41 H4 -5.8423 0.3901 -5.5537 H 1 noname 0.0279 42 H5 -0.3713 3.8573 -1.2611 H 1 noname 0.0374 43 H6 -0.5850 5.1824 0.4496 H 1 noname 0.0274 44 H7 -0.2343 3.6980 1.6497 H 1 noname 0.0274 45 H8 1.5394 5.2522 -0.3233 H 1 noname 0.0274 46 H9 2.0492 3.8747 0.9480 H 1 noname 0.0274 47 H10 -4.2307 1.0725 -5.1845 H 1 noname 0.0627 48 H11 -9.9826 1.6368 -3.4561 H 1 noname 0.0625 49 H12 -8.4295 2.1145 -7.4190 H 1 noname 0.0625 50 H13 -4.7036 3.3487 -0.9367 H 1 noname 0.0665 51 H14 -2.6725 0.8492 -3.7089 H 1 noname 0.0650 52 H15 -12.1185 2.3234 -4.3420 H 1 noname 0.0631 53 H16 -10.4551 2.6964 -8.2330 H 1 noname 0.0631 54 H17 -1.7736 0.4537 -2.0455 H 1 noname 0.0625 55 H18 -1.0844 2.0549 -2.2955 H 1 noname 0.0625 56 H19 -0.8759 -4.4164 1.0986 H 1 noname 0.0638 57 H20 -1.9097 -3.3533 -2.8170 H 1 noname 0.0638 58 H21 -14.6265 3.0245 -6.4209 H 1 noname 0.2216 59 H22 -1.8141 -4.9771 -1.0662 H 1 noname 0.0623 @BOND 1 1 18 1 2 2 33 1 3 3 34 1 4 4 8 1 5 4 17 1 6 5 25 1 7 5 28 1 8 6 32 1 9 6 58 1 10 7 32 2 11 8 29 2 12 9 10 1 13 9 11 1 14 9 12 1 15 9 38 1 16 10 11 1 17 10 13 1 18 10 39 1 19 11 40 1 20 11 41 1 21 12 18 2 22 12 19 1 23 13 20 2 24 13 21 1 25 14 15 1 26 14 16 1 27 14 17 1 28 14 42 1 29 15 16 1 30 15 43 1 31 15 44 1 32 16 45 1 33 16 46 1 34 17 22 2 35 18 23 1 36 19 24 2 37 19 47 1 38 20 26 1 39 20 48 1 40 21 27 2 41 21 49 1 42 22 28 1 43 22 29 1 44 23 25 2 45 23 50 1 46 24 25 1 47 24 51 1 48 26 30 2 49 26 52 1 50 27 30 1 51 27 53 1 52 28 54 1 53 28 55 1 54 29 31 1 55 30 32 1 56 31 33 2 57 31 34 1 58 33 35 1 59 34 36 2 60 35 37 2 61 35 56 1 62 36 37 1 63 36 57 1 64 37 59 1 @SUBSTRUCTURE 1 noname 1