@MOLECULE 72710668 61 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2191 1.8692 -3.3158 Cl 1 noname -0.1252 2 Cl2 -1.3027 5.7807 -2.3169 Cl 1 noname -0.1252 3 O1 -1.3819 3.2430 2.7192 O.2 1 noname -0.2898 4 O2 -0.3631 6.5594 2.2038 O.3 1 noname -0.2138 5 O3 0.0230 7.6030 4.1620 O.2 1 noname -0.2494 6 O4 -0.5845 0.7135 6.8146 O.2 1 noname -0.2972 7 N1 0.1645 4.3107 3.9447 N.3 1 noname -0.0655 8 N2 0.3742 1.6355 5.0080 N.3 1 noname -0.0729 9 N3 1.5707 3.0717 -2.3972 N.3 1 noname -0.1339 10 C1 -0.5677 5.6466 5.8012 C.3 1 noname -0.0254 11 C2 -0.9536 4.3908 6.5856 C.3 1 noname -0.0451 12 C3 -0.6945 5.3703 4.3017 C.3 1 noname 0.1002 13 C4 0.3282 1.9117 3.6260 C.3 1 noname 0.0917 14 C5 1.7527 1.9787 3.0716 C.3 1 noname -0.0035 15 C6 -0.3397 3.1914 3.4075 C.2 1 noname 0.0498 16 C7 -0.8268 4.6671 8.0851 C.3 1 noname -0.0627 17 C8 -2.3984 4.0087 6.2578 C.3 1 noname -0.0627 18 C9 1.7051 2.2647 1.6407 C.2 1 noname -0.0841 19 C10 -0.3263 6.5686 3.5533 C.2 1 noname 0.1440 20 C11 1.6144 2.8092 -1.0839 C.2 1 noname -0.0338 21 C12 1.7183 3.5809 1.1943 C.2 1 noname -0.0595 22 C13 1.6465 1.2207 0.7249 C.2 1 noname -0.0595 23 C14 1.6729 3.8532 -0.1681 C.2 1 noname -0.0661 24 C15 1.6012 1.4930 -0.6374 C.2 1 noname -0.0661 25 C16 2.8834 3.1334 -2.9081 C.3 1 noname 0.0167 26 C17 0.9256 4.3076 -2.6083 C.3 1 noname 0.0167 27 C18 -0.6252 0.9584 5.5895 C.2 1 noname 0.0390 28 C19 3.5834 1.7924 -2.6791 C.3 1 noname 0.0355 29 C20 -0.4988 4.2407 -2.0539 C.3 1 noname 0.0355 30 C21 -1.7618 0.5066 4.7922 C.3 1 noname 0.0095 31 H1 0.4616 5.9188 6.0348 H 1 noname 0.0291 32 H2 -1.2318 6.4657 6.0772 H 1 noname 0.0291 33 H3 -0.2896 3.5717 6.3096 H 1 noname 0.0298 34 H4 -1.7238 5.0981 4.0682 H 1 noname 0.0578 35 H5 -0.2235 1.1221 3.1159 H 1 noname 0.0569 36 H6 2.2513 1.0232 3.2348 H 1 noname 0.0337 37 H7 2.3044 2.7682 3.5818 H 1 noname 0.0337 38 H8 1.1204 4.3920 4.0880 H 1 noname 0.1319 39 H9 -2.6733 3.1141 6.8165 H 1 noname 0.0233 40 H10 -1.1017 3.7725 8.6438 H 1 noname 0.0233 41 H11 0.2025 4.9393 8.3186 H 1 noname 0.0233 42 H12 -1.4908 5.4862 8.3610 H 1 noname 0.0233 43 H13 -2.4887 3.8119 5.1895 H 1 noname 0.0233 44 H14 -3.0624 4.8278 6.5337 H 1 noname 0.0233 45 H15 1.1294 1.9356 5.5377 H 1 noname 0.1318 46 H16 1.7612 4.3470 1.8663 H 1 noname 0.0626 47 H17 1.6368 0.2548 1.0525 H 1 noname 0.0626 48 H18 1.6826 4.8191 -0.4957 H 1 noname 0.0639 49 H19 1.5582 0.7269 -1.3095 H 1 noname 0.0639 50 H20 3.4351 3.9230 -2.3980 H 1 noname 0.0447 51 H21 1.4773 5.0972 -2.0981 H 1 noname 0.0447 52 H22 0.8901 4.5212 -3.6766 H 1 noname 0.0447 53 H23 2.8478 3.3470 -3.9764 H 1 noname 0.0447 54 H24 -0.4633 4.0272 -0.9856 H 1 noname 0.0448 55 H25 -1.0505 3.4511 -2.5641 H 1 noname 0.0448 56 H26 3.6189 1.5788 -1.6108 H 1 noname 0.0448 57 H27 3.0317 1.0028 -3.1893 H 1 noname 0.0448 58 H28 0.2529 7.1252 1.6930 H 1 noname 0.2213 59 H29 -1.8347 -0.5796 4.8462 H 1 noname 0.0324 60 H30 -2.6778 0.9519 5.1804 H 1 noname 0.0324 61 H31 -1.6215 0.8102 3.7548 H 1 noname 0.0324 @BOND 1 1 28 1 2 2 29 1 3 3 15 2 4 4 19 1 5 4 58 1 6 5 19 2 7 6 27 2 8 12 7 1 9 7 15 1 10 7 38 1 11 8 13 1 12 8 27 1 13 8 45 1 14 9 20 1 15 9 25 1 16 9 26 1 17 10 11 1 18 10 12 1 19 10 31 1 20 10 32 1 21 11 16 1 22 11 17 1 23 11 33 1 24 12 19 1 25 12 34 1 26 13 14 1 27 13 15 1 28 13 35 1 29 14 18 1 30 14 36 1 31 14 37 1 32 16 40 1 33 16 41 1 34 16 42 1 35 17 39 1 36 17 43 1 37 17 44 1 38 18 21 2 39 18 22 1 40 20 23 2 41 20 24 1 42 21 23 1 43 21 46 1 44 22 24 2 45 22 47 1 46 23 48 1 47 24 49 1 48 25 28 1 49 25 50 1 50 25 53 1 51 26 29 1 52 26 51 1 53 26 52 1 54 27 30 1 55 28 56 1 56 28 57 1 57 29 54 1 58 29 55 1 59 30 59 1 60 30 60 1 61 30 61 1 @SUBSTRUCTURE 1 noname 1