@MOLECULE 76962649 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0319 0.2868 3.8737 Cl 1 noname -0.1160 2 Cl2 1.6068 -2.8093 1.3212 Cl 1 noname -0.1209 3 F1 -1.3543 2.2811 -0.5646 F 1 noname -0.2424 4 O1 3.5248 1.0731 4.6613 O.3 1 noname -0.3785 5 O2 4.0529 3.3721 3.4803 O.3 1 noname -0.3895 6 O3 5.6380 -0.6745 4.6857 O.2 1 noname -0.2772 7 O4 7.4132 0.6283 2.5269 O.3 1 noname -0.3883 8 O5 -5.2872 -0.1368 0.4190 O.2 1 noname -0.3030 9 C1 3.3695 -0.0581 2.5071 C.3 1 noname 0.0108 10 C2 2.3720 1.0598 2.0018 C.3 1 noname -0.0253 11 C3 1.1158 0.4817 1.2561 C.3 1 noname -0.0128 12 C4 0.2312 -0.4273 2.2350 C.3 1 noname 0.0768 13 C5 4.2462 0.8780 3.4400 C.3 1 noname 0.1564 14 C6 2.6380 -1.2550 3.1979 C.3 1 noname -0.0260 15 C7 3.2937 2.1934 1.4979 C.3 1 noname -0.0199 16 C8 1.2325 -1.6581 2.6157 C.3 1 noname 0.0549 17 C9 4.3362 2.2472 2.6467 C.3 1 noname 0.0909 18 C10 -1.3109 -0.6206 1.6586 C.3 1 noname 0.0310 19 C11 0.3039 1.5996 0.5964 C.3 1 noname -0.0128 20 C12 4.1857 -0.7821 1.3749 C.3 1 noname -0.0560 21 C13 -0.7792 1.0513 -0.3295 C.3 1 noname 0.1229 22 C14 -1.6842 0.1532 0.3978 C.2 1 noname -0.0060 23 C15 5.5984 0.3698 4.0000 C.2 1 noname 0.1760 24 C16 -1.5587 -2.1349 1.4613 C.3 1 noname -0.0504 25 C17 -2.4475 -0.3421 2.5945 C.2 1 noname -0.0385 26 C18 -2.9842 0.3184 -0.0017 C.2 1 noname 0.0329 27 C19 6.8264 1.1106 3.7267 C.3 1 noname 0.1048 28 C20 -3.7166 -0.0737 2.2296 C.2 1 noname 0.0171 29 C21 -4.1188 0.0200 0.8345 C.2 1 noname 0.0666 30 H1 1.9105 1.6383 2.8129 H 1 noname 0.0314 31 H2 1.4717 -0.1225 0.4163 H 1 noname 0.0326 32 H3 2.5457 -1.0568 4.2658 H 1 noname 0.0289 33 H4 3.2909 -2.1271 3.1624 H 1 noname 0.0289 34 H5 2.7359 3.1295 1.4692 H 1 noname 0.0297 35 H6 3.7740 1.9044 0.5631 H 1 noname 0.0297 36 H7 0.8038 -2.2785 3.4062 H 1 noname 0.0490 37 H8 5.3001 2.4160 2.1718 H 1 noname 0.0635 38 H9 -0.1559 2.2181 1.3672 H 1 noname 0.0303 39 H10 0.9580 2.2214 -0.0148 H 1 noname 0.0303 40 H11 4.8407 -1.5304 1.8210 H 1 noname 0.0237 41 H12 3.4964 -1.2679 0.6842 H 1 noname 0.0237 42 H13 4.7856 -0.0498 0.8345 H 1 noname 0.0237 43 H14 -0.3479 0.6531 -1.2609 H 1 noname 0.0709 44 H15 -2.5685 -2.2914 1.0818 H 1 noname 0.0243 45 H16 -1.4455 -2.6490 2.4158 H 1 noname 0.0243 46 H17 -0.8367 -2.5312 0.7473 H 1 noname 0.0243 47 H18 -2.2490 -0.3566 3.5642 H 1 noname 0.0587 48 H19 4.0447 1.6499 5.2592 H 1 noname 0.2116 49 H20 4.6986 3.4037 4.2169 H 1 noname 0.2105 50 H21 -3.1532 0.6615 -0.9148 H 1 noname 0.0664 51 H22 6.5949 2.1702 3.6175 H 1 noname 0.0647 52 H23 7.5244 0.9745 4.5528 H 1 noname 0.0647 53 H24 -4.3980 0.0644 2.9343 H 1 noname 0.0660 54 H25 8.2375 1.1256 2.3435 H 1 noname 0.2106 @BOND 1 12 1 1 2 16 2 1 3 21 3 1 4 13 4 1 5 4 48 1 6 17 5 1 7 5 49 1 8 6 23 2 9 7 27 1 10 7 54 1 11 8 29 2 12 9 10 1 13 9 13 1 14 9 14 1 15 9 20 1 16 10 11 1 17 10 15 1 18 10 30 1 19 11 12 1 20 11 19 1 21 11 31 1 22 12 16 1 23 12 18 1 24 13 17 1 25 13 23 1 26 14 16 1 27 14 32 1 28 14 33 1 29 15 17 1 30 15 34 1 31 15 35 1 32 16 36 1 33 17 37 1 34 18 22 1 35 18 24 1 36 18 25 1 37 19 21 1 38 19 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 43 21 22 1 44 21 43 1 45 22 26 2 46 23 27 1 47 24 44 1 48 24 45 1 49 24 46 1 50 25 28 2 51 25 47 1 52 26 29 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 29 1 57 28 53 1 @SUBSTRUCTURE 1 noname 1