@MOLECULE DB01039 46 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.2248 -2.1419 -0.6396 Cl 1 noname -0.0810 2 C1 1.3957 -0.4639 -0.6107 C.2 1 noname 0.0046 3 C2 1.7019 0.1831 0.5808 C.2 1 noname -0.0142 4 C3 1.2302 0.2718 -1.7784 C.2 1 noname -0.0142 5 C4 1.8427 1.5658 0.6046 C.2 1 noname -0.0085 6 C5 1.3710 1.6544 -1.7546 C.2 1 noname -0.0085 7 C6 1.6773 2.3014 -0.5631 C.2 1 noname -0.0134 8 C7 1.8181 3.6841 -0.5392 C.2 1 noname 0.0575 9 O1 2.2256 4.2884 -1.5547 O.2 1 noname -0.2978 10 C8 1.5057 4.3947 0.6138 C.2 1 noname -0.0271 11 C9 1.6465 5.7774 0.6376 C.2 1 noname -0.0077 12 C10 1.0525 3.7227 1.7430 C.2 1 noname -0.0077 13 C11 1.3341 6.4880 1.7907 C.2 1 noname -0.0151 14 C12 0.7401 4.4334 2.8961 C.2 1 noname -0.0151 15 C13 0.8809 5.8160 2.9199 C.2 1 noname 0.0188 16 O2 0.5775 6.5062 4.0397 O.3 1 noname -0.2614 17 C14 1.7331 6.6123 4.8580 C.3 1 noname 0.1544 18 C15 1.4050 7.3588 6.0691 C.2 1 noname 0.1576 19 C16 2.8359 7.3445 4.0907 C.3 1 noname -0.0258 20 C17 2.2194 5.2123 5.2378 C.3 1 noname -0.0258 21 O3 1.5435 6.8233 7.1901 O.2 1 noname -0.2420 22 O4 0.9521 8.6273 5.9783 O.3 1 noname -0.1959 23 C18 0.6329 9.3533 7.1562 C.3 1 noname 0.0618 24 C19 0.1466 10.7533 6.7764 C.3 1 noname -0.0383 25 C20 1.8781 9.4676 8.0379 C.3 1 noname -0.0383 26 H1 1.8317 -0.3938 1.4965 H 1 noname 0.0638 27 H2 0.9900 -0.2356 -2.7128 H 1 noname 0.0638 28 H3 2.0829 2.0731 1.5390 H 1 noname 0.0630 29 H4 1.2412 2.2313 -2.6703 H 1 noname 0.0630 30 H5 2.0019 6.3043 -0.2479 H 1 noname 0.0631 31 H6 0.9421 2.6385 1.7243 H 1 noname 0.0631 32 H7 1.4445 7.5722 1.8093 H 1 noname 0.0650 33 H8 0.3847 3.9064 3.7816 H 1 noname 0.0650 34 H9 3.5271 7.8035 4.7976 H 1 noname 0.0265 35 H10 3.3754 6.6344 3.4639 H 1 noname 0.0265 36 H11 2.3908 8.1173 3.4639 H 1 noname 0.0265 37 H12 2.2512 5.1208 6.3235 H 1 noname 0.0265 38 H13 1.5361 4.4673 4.8303 H 1 noname 0.0265 39 H14 3.2175 5.0513 4.8303 H 1 noname 0.0265 40 H15 -0.1520 8.7791 7.6485 H 1 noname 0.0603 41 H16 -0.0526 11.3268 7.6817 H 1 noname 0.0257 42 H17 0.9137 11.2573 6.1885 H 1 noname 0.0257 43 H18 -0.7677 10.6733 6.1885 H 1 noname 0.0257 44 H19 1.5841 9.4406 9.0872 H 1 noname 0.0257 45 H20 2.5501 8.6356 7.8274 H 1 noname 0.0257 46 H21 2.3873 10.4081 7.8274 H 1 noname 0.0257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 22 23 1 25 23 24 1 26 23 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 6 29 1 31 11 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 20 39 1 41 23 40 1 42 24 41 1 43 24 42 1 44 24 43 1 45 25 44 1 46 25 45 1 47 25 46 1 @SUBSTRUCTURE 1 noname 1