@MOLECULE 72941705 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.2192 -0.9401 -2.0586 Cl 1 noname -0.0830 2 S1 11.5242 8.3505 -0.7870 S 1 noname 0.0009 3 F1 13.4397 8.7812 -2.4929 F 1 noname -0.1529 4 F2 13.2685 10.2792 -0.8379 F 1 noname -0.1529 5 F3 11.7790 10.2827 -2.5094 F 1 noname -0.1529 6 O1 8.4930 4.3312 -2.4526 O.3 1 noname -0.2738 7 O2 6.5573 4.8402 -4.8263 O.3 1 noname -0.3878 8 O3 3.5667 2.3315 -0.7917 O.3 1 noname -0.2723 9 O4 7.4351 10.0321 -5.1825 O.3 1 noname -0.2802 10 O5 12.2360 7.9774 0.5850 O.2 1 noname -0.1620 11 O6 11.2958 7.0296 -1.6419 O.2 1 noname -0.1620 12 N1 10.0423 9.0757 -0.4699 N.3 1 noname 0.0986 13 N2 1.3938 0.4188 -0.4483 N.2 1 noname -0.2325 14 C1 6.9764 6.3551 -2.9946 C.3 1 noname 0.0172 15 C2 6.0398 5.2910 -3.5832 C.3 1 noname 0.0870 16 C3 7.0020 7.5772 -3.9147 C.3 1 noname 0.0225 17 C4 8.3897 5.6989 -2.9632 C.3 1 noname 0.0593 18 C5 6.0492 4.1800 -2.6152 C.2 1 noname -0.0015 19 C6 7.3000 3.7038 -2.0883 C.2 1 noname 0.0014 20 C7 7.8929 8.5894 -3.3549 C.2 1 noname -0.0242 21 C8 4.8215 3.6938 -2.1451 C.2 1 noname -0.0067 22 C9 7.3545 2.6757 -1.1245 C.2 1 noname -0.0163 23 C10 8.0786 9.7960 -4.0195 C.2 1 noname -0.0173 24 C11 8.5554 8.3464 -2.1574 C.2 1 noname -0.0374 25 C12 4.8520 2.6895 -1.1546 C.2 1 noname -0.0078 26 C13 6.1135 2.1791 -0.6646 C.2 1 noname -0.0183 27 C14 9.4036 9.3100 -1.6244 C.2 1 noname -0.0360 28 C15 8.9268 10.7596 -3.4865 C.2 1 noname -0.0295 29 C16 9.5893 10.5166 -2.2890 C.2 1 noname -0.0417 30 C17 3.5232 1.2647 0.1627 C.3 1 noname 0.0955 31 C18 8.2364 9.5846 -6.2661 C.3 1 noname 0.0423 32 C19 2.2215 0.8838 0.5238 C.2 1 noname 0.0111 33 C20 12.5649 9.4914 -1.7119 C.3 1 noname 0.5202 34 C21 1.8664 0.9929 1.8806 C.2 1 noname -0.0169 35 C22 0.1242 0.0827 -0.1551 C.2 1 noname 0.0284 36 C23 -0.3275 0.2008 1.2212 C.2 1 noname 0.0113 37 C24 0.5613 0.6294 2.2371 C.2 1 noname -0.0277 38 C25 -0.7562 -0.2972 -1.2090 C.2 1 noname 0.0169 39 C26 -1.6848 -0.0452 1.5524 C.2 1 noname -0.0300 40 C27 -2.1151 -0.5184 -0.8548 C.2 1 noname -0.0046 41 C28 -2.5700 -0.3934 0.4916 C.2 1 noname -0.0243 42 H1 6.6411 6.6002 -1.9868 H 1 noname 0.0360 43 H2 5.0119 5.6253 -3.7238 H 1 noname 0.0656 44 H3 5.9958 7.9872 -4.0022 H 1 noname 0.0321 45 H4 7.3611 7.2823 -4.9007 H 1 noname 0.0321 46 H5 8.8365 5.7508 -3.9560 H 1 noname 0.0576 47 H6 9.0457 6.3340 -2.3679 H 1 noname 0.0576 48 H7 3.9378 4.0531 -2.5060 H 1 noname 0.0654 49 H8 5.9593 4.1608 -5.2020 H 1 noname 0.2109 50 H9 8.2415 2.3102 -0.7780 H 1 noname 0.0651 51 H10 8.4192 7.4609 -1.6697 H 1 noname 0.0643 52 H11 6.1075 1.4370 0.0351 H 1 noname 0.0651 53 H12 9.0630 11.6451 -3.9741 H 1 noname 0.0650 54 H13 10.2118 11.2237 -1.8979 H 1 noname 0.0640 55 H14 4.0579 0.4012 -0.2330 H 1 noname 0.0639 56 H15 4.0660 1.5965 1.0478 H 1 noname 0.0639 57 H16 7.7169 9.7752 -7.2052 H 1 noname 0.0535 58 H17 8.4215 8.5153 -6.1638 H 1 noname 0.0535 59 H18 9.1859 10.1199 -6.2611 H 1 noname 0.0535 60 H19 2.5333 1.3238 2.5778 H 1 noname 0.0642 61 H20 0.2570 0.6726 3.2097 H 1 noname 0.0630 62 H21 -0.4282 -0.4049 -2.1688 H 1 noname 0.0661 63 H22 -2.0150 0.0247 2.5149 H 1 noname 0.0630 64 H23 -3.5549 -0.5576 0.7003 H 1 noname 0.0638 65 H24 9.5056 8.4863 0.0827 H 1 noname 0.1505 @BOND 1 1 40 1 2 2 10 2 3 2 11 2 4 2 12 1 5 2 33 1 6 3 33 1 7 4 33 1 8 5 33 1 9 6 17 1 10 6 19 1 11 15 7 1 12 7 49 1 13 8 25 1 14 8 30 1 15 9 23 1 16 9 31 1 17 12 27 1 18 12 65 1 19 13 32 2 20 13 35 1 21 14 15 1 22 14 16 1 23 14 17 1 24 14 42 1 25 15 18 1 26 15 43 1 27 16 20 1 28 16 44 1 29 16 45 1 30 17 46 1 31 17 47 1 32 18 19 2 33 18 21 1 34 19 22 1 35 20 23 2 36 20 24 1 37 21 25 2 38 21 48 1 39 22 26 2 40 22 50 1 41 23 28 1 42 24 27 2 43 24 51 1 44 25 26 1 45 26 52 1 46 27 29 1 47 28 29 2 48 28 53 1 49 29 54 1 50 30 32 1 51 30 55 1 52 30 56 1 53 31 57 1 54 31 58 1 55 31 59 1 56 32 34 1 57 34 37 2 58 34 60 1 59 35 36 2 60 35 38 1 61 36 37 1 62 36 39 1 63 37 61 1 64 38 40 2 65 38 62 1 66 39 41 2 67 39 63 1 68 40 41 1 69 41 64 1 @SUBSTRUCTURE 1 noname 1