@MOLECULE 76962850 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.4626 2.6956 -0.8895 Cl 1 noname -0.0714 2 Cl2 3.7210 1.9606 1.8206 Cl 1 noname -0.0723 3 Cl3 -6.6380 -4.3467 3.9618 Cl 1 noname -0.0853 4 Cl4 -2.2959 -2.8974 -7.7644 Cl 1 noname -0.0853 5 O1 -1.2379 -2.0570 1.7543 O.2 1 noname -0.2463 6 O2 -0.5673 -0.3266 -2.3165 O.2 1 noname -0.2463 7 N1 -0.7706 -1.1018 -0.2211 N.3 1 noname -0.0577 8 N2 -1.5309 -2.3330 -2.0358 N.3 1 noname -0.1218 9 N3 -2.9114 -1.8487 0.2749 N.3 1 noname -0.1218 10 C1 0.2658 -0.3951 0.2500 C.2 1 noname -0.0020 11 C2 -0.9471 -1.2320 -1.5430 C.2 1 noname 0.1466 12 C3 -1.6305 -1.6783 0.6297 C.2 1 noname 0.1466 13 C4 0.7725 0.6699 -0.4855 C.2 1 noname 0.0212 14 C5 0.8343 -0.7271 1.4743 C.2 1 noname -0.0085 15 C6 -1.7074 -2.4632 -3.3577 C.2 1 noname -0.0171 16 C7 -3.7713 -2.4251 1.1256 C.2 1 noname -0.0171 17 C8 1.8477 1.4030 0.0032 C.2 1 noname 0.0294 18 C9 1.9094 0.0059 1.9630 C.2 1 noname -0.0080 19 C10 2.4161 1.0710 1.2274 C.2 1 noname 0.0295 20 C11 -5.1000 -2.6019 0.7576 C.2 1 noname -0.0236 21 C12 -2.3129 -3.6052 -3.8688 C.2 1 noname -0.0236 22 C13 -3.3347 -2.8463 2.3763 C.2 1 noname -0.0236 23 C14 -1.2850 -1.4563 -4.2178 C.2 1 noname -0.0236 24 C15 -2.4961 -3.7403 -5.2401 C.2 1 noname -0.0191 25 C16 -5.9920 -3.1998 1.6401 C.2 1 noname -0.0191 26 C17 -1.4681 -1.5914 -5.5890 C.2 1 noname -0.0191 27 C18 -4.2267 -3.4442 3.2588 C.2 1 noname -0.0191 28 C19 -2.0737 -2.7334 -6.1002 C.2 1 noname -0.0116 29 C20 -5.5554 -3.6210 2.8907 C.2 1 noname -0.0116 30 H1 0.3554 0.9136 -1.3839 H 1 noname 0.0655 31 H2 0.4625 -1.5087 2.0140 H 1 noname 0.0640 32 H3 -3.2161 -1.5548 -0.5979 H 1 noname 0.1385 33 H4 -1.8257 -3.0356 -1.4355 H 1 noname 0.1385 34 H5 2.3265 -0.2377 2.8613 H 1 noname 0.0639 35 H6 -5.4204 -2.2928 -0.1602 H 1 noname 0.0639 36 H7 -2.6229 -4.3441 -3.2377 H 1 noname 0.0639 37 H8 -2.3597 -2.7166 2.6464 H 1 noname 0.0639 38 H9 -0.8407 -0.6183 -3.8427 H 1 noname 0.0639 39 H10 -2.9404 -4.5783 -5.6151 H 1 noname 0.0638 40 H11 -6.9670 -3.3296 1.3700 H 1 noname 0.0638 41 H12 -1.1582 -0.8525 -6.2202 H 1 noname 0.0638 42 H13 -3.9063 -3.7533 4.1765 H 1 noname 0.0638 @BOND 1 1 17 1 2 2 19 1 3 3 29 1 4 4 28 1 5 5 12 2 6 6 11 2 7 7 10 1 8 7 11 1 9 7 12 1 10 8 11 1 11 8 15 1 12 8 33 1 13 9 12 1 14 9 16 1 15 9 32 1 16 10 13 2 17 10 14 1 18 13 17 1 19 13 30 1 20 14 18 2 21 14 31 1 22 15 21 2 23 15 23 1 24 16 20 2 25 16 22 1 26 17 19 2 27 18 19 1 28 18 34 1 29 20 25 1 30 20 35 1 31 21 24 1 32 21 36 1 33 22 27 2 34 22 37 1 35 23 26 2 36 23 38 1 37 24 28 2 38 24 39 1 39 25 29 2 40 25 40 1 41 26 28 1 42 26 41 1 43 27 29 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1