@MOLECULE 76959286 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7210 1.9606 1.8206 Cl 1 noname -0.0835 2 Cl2 -3.2310 -5.1263 -5.8604 Cl 1 noname -0.0716 3 Cl3 -2.2959 -2.8974 -7.7644 Cl 1 noname -0.0739 4 Cl4 -6.6380 -4.3467 3.9618 Cl 1 noname -0.0853 5 O1 -0.5673 -0.3266 -2.3165 O.2 1 noname -0.2463 6 O2 -1.2379 -2.0570 1.7543 O.2 1 noname -0.2463 7 N1 -0.7706 -1.1018 -0.2211 N.3 1 noname -0.0589 8 N2 -1.5309 -2.3330 -2.0358 N.3 1 noname -0.1205 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 -0.0094 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 0.1465 13 C4 0.7725 0.6699 -0.4855 C.2 1 noname -0.0092 14 C5 0.8343 -0.7271 1.4743 C.2 1 noname -0.0092 15 C6 -1.7074 -2.4632 -3.3577 C.2 1 noname -0.0097 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 -0.0155 18 C9 1.9094 0.0059 1.9630 C.2 1 noname -0.0155 19 C10 -2.3129 -3.6052 -3.8688 C.2 1 noname 0.0071 20 C11 -1.2850 -1.4563 -4.2178 C.2 1 noname -0.0231 21 C12 2.4161 1.0710 1.2274 C.2 1 noname -0.0003 22 C13 -5.1000 -2.6019 0.7576 C.2 1 noname -0.0236 23 C14 -3.3347 -2.8463 2.3763 C.2 1 noname -0.0236 24 C15 -2.4961 -3.7403 -5.2401 C.2 1 noname 0.0258 25 C16 -1.4681 -1.5914 -5.5890 C.2 1 noname -0.0116 26 C17 -5.9920 -3.1998 1.6401 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 0.0184 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 0.0640 31 H2 0.4625 -1.5087 2.0140 H 1 noname 0.0640 32 H3 -1.8257 -3.0356 -1.4355 H 1 noname 0.1385 33 H4 -3.2161 -1.5548 -0.5979 H 1 noname 0.1385 34 H5 2.2195 2.1845 -0.5365 H 1 noname 0.0638 35 H6 2.3265 -0.2377 2.8613 H 1 noname 0.0638 36 H7 -2.6229 -4.3441 -3.2377 H 1 noname 0.0655 37 H8 -0.8407 -0.6183 -3.8427 H 1 noname 0.0639 38 H9 -5.4204 -2.2928 -0.1602 H 1 noname 0.0639 39 H10 -2.3597 -2.7166 2.6464 H 1 noname 0.0639 40 H11 -1.1582 -0.8525 -6.2202 H 1 noname 0.0639 41 H12 -6.9670 -3.3296 1.3700 H 1 noname 0.0638 42 H13 -3.9063 -3.7533 4.1765 H 1 noname 0.0638 @BOND 1 1 21 1 2 2 24 1 3 3 28 1 4 4 29 1 5 5 11 2 6 6 12 2 7 7 10 1 8 7 11 1 9 7 12 1 10 8 11 1 11 8 15 1 12 8 32 1 13 9 12 1 14 9 16 1 15 9 33 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 19 2 23 15 20 1 24 16 22 2 25 16 23 1 26 17 21 2 27 17 34 1 28 18 21 1 29 18 35 1 30 19 24 1 31 19 36 1 32 20 25 2 33 20 37 1 34 22 26 1 35 22 38 1 36 23 27 2 37 23 39 1 38 24 28 2 39 25 28 1 40 25 40 1 41 26 29 2 42 26 41 1 43 27 29 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1