@MOLECULE 76957857 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8297 4.9102 12.9833 Cl 1 noname -0.0627 2 Cl2 -4.6464 7.4971 10.1045 Cl 1 noname -0.0627 3 S1 -8.6340 7.3564 8.7821 S 1 noname -0.0431 4 F1 -2.8299 -0.8084 5.0598 F 1 noname -0.1785 5 F2 -4.2516 0.1350 6.5093 F 1 noname -0.1785 6 O1 -5.2020 2.8353 6.0174 O.3 1 noname -0.3340 7 O2 -2.6470 1.4160 5.5204 O.3 1 noname -0.2190 8 O3 -3.8701 6.3365 9.1301 O.2 1 noname -0.2763 9 O4 -9.5392 8.1804 9.7969 O.2 1 noname -0.1910 10 O5 -9.2985 7.3824 7.3379 O.2 1 noname -0.1910 11 N1 -8.5048 5.7669 9.3106 N.3 1 noname 0.0817 12 N2 -2.5713 5.3344 10.7403 N.3 1 noname -0.1230 13 N3 -3.0120 8.1463 13.6047 N.2 1 noname -0.2405 14 C1 -4.1910 3.9156 7.7262 C.2 1 noname 0.0461 15 C2 -5.5491 4.2574 7.7649 C.2 1 noname 0.0235 16 C3 -4.0292 2.9900 6.6829 C.2 1 noname 0.0783 17 C4 -6.1336 3.5801 6.6689 C.2 1 noname 0.0414 18 C5 -3.0548 4.2714 8.5139 C.2 1 noname 0.0115 19 C6 -6.3194 5.0212 8.6977 C.2 1 noname 0.0018 20 C7 -7.7243 5.0778 8.4671 C.2 1 noname -0.0128 21 C8 -2.7763 2.3449 6.4914 C.2 1 noname 0.0614 22 C9 -7.5309 3.6497 6.4195 C.2 1 noname 0.0034 23 C10 -1.7851 3.6598 8.3158 C.2 1 noname -0.0063 24 C11 -8.3145 4.4081 7.3458 C.2 1 noname -0.0173 25 C12 -1.6543 2.6663 7.3120 C.2 1 noname 0.0085 26 C13 -3.1844 5.3429 9.4540 C.2 1 noname 0.0918 27 C14 -6.9954 8.0971 8.7021 C.3 1 noname 0.0605 28 C15 -2.7541 6.3118 11.6634 C.2 1 noname 0.0563 29 C16 -2.9613 0.1349 6.0460 C.3 1 noname 0.3497 30 C17 -1.9311 6.1786 12.8282 C.2 1 noname 0.0509 31 C18 -3.7060 7.3910 11.5011 C.2 1 noname 0.0509 32 C19 -2.0788 7.1561 13.8466 C.2 1 noname 0.0336 33 C20 -3.8374 8.3531 12.5256 C.2 1 noname 0.0336 34 H1 -5.8855 5.5002 9.4867 H 1 noname 0.0647 35 H2 -7.9548 3.1816 5.6185 H 1 noname 0.0651 36 H3 -0.9837 3.9309 8.8855 H 1 noname 0.0631 37 H4 -9.3225 4.4740 7.2040 H 1 noname 0.0640 38 H5 -0.7649 2.1854 7.1777 H 1 noname 0.0651 39 H6 -1.9925 4.5901 10.9681 H 1 noname 0.1375 40 H7 -6.2396 7.3211 8.8233 H 1 noname 0.0440 41 H8 -6.8905 8.8341 9.4984 H 1 noname 0.0440 42 H9 -6.8639 8.5847 7.7362 H 1 noname 0.0440 43 H10 -2.2811 -0.0987 6.8651 H 1 noname 0.1388 44 H11 -1.5292 7.1293 14.7055 H 1 noname 0.0855 45 H12 -4.4895 9.1354 12.4696 H 1 noname 0.0855 46 H13 -8.1139 5.7521 10.1982 H 1 noname 0.1502 @BOND 1 1 30 1 2 2 31 1 3 3 9 2 4 3 10 2 5 3 11 1 6 3 27 1 7 4 29 1 8 5 29 1 9 6 16 1 10 6 17 1 11 7 21 1 12 7 29 1 13 8 26 2 14 11 20 1 15 11 46 1 16 12 26 1 17 12 28 1 18 12 39 1 19 13 32 2 20 13 33 1 21 14 15 1 22 14 16 1 23 14 18 2 24 15 17 2 25 15 19 1 26 16 21 2 27 17 22 1 28 18 23 1 29 18 26 1 30 19 20 2 31 19 34 1 32 20 24 1 33 21 25 1 34 22 24 2 35 22 35 1 36 23 25 2 37 23 36 1 38 24 37 1 39 25 38 1 40 27 40 1 41 27 41 1 42 27 42 1 43 28 30 2 44 28 31 1 45 29 43 1 46 30 32 1 47 31 33 2 48 32 44 1 49 33 45 1 @SUBSTRUCTURE 1 noname 1