@MOLECULE DB06212 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3148 4.0792 0.6122 Cl 1 noname -0.0847 2 C1 1.4853 2.6135 0.5131 C.2 1 noname -0.0091 3 C2 2.1754 1.4487 0.0880 C.2 1 noname -0.0062 4 C3 0.1034 2.5661 0.8576 C.2 1 noname -0.0181 5 C4 1.4476 0.2312 -0.0184 C.2 1 noname -0.0052 6 C5 -0.6357 1.3592 0.7438 C.2 1 noname -0.0206 7 C6 0.0261 0.1905 0.2559 C.2 1 noname -0.0036 8 C7 2.2505 -0.9361 -0.4252 C.3 1 noname 0.0807 9 N1 -0.8040 -0.8705 0.0451 N.3 1 noname -0.1293 10 O1 3.5871 -0.5272 -0.6756 O.3 1 noname -0.3882 11 C8 1.6932 -1.6609 -1.6676 C.3 1 noname -0.0215 12 C9 -1.7247 -1.0987 0.9916 C.2 1 noname 0.0860 13 C10 -0.8068 -1.7749 -1.0767 C.3 1 noname 0.0113 14 C11 0.5040 -2.5645 -1.2926 C.3 1 noname -0.0367 15 O2 -1.4875 -0.7942 2.1805 O.2 1 noname -0.2763 16 C12 -2.9434 -1.6741 0.6514 C.2 1 noname -0.0195 17 C13 -3.8984 -1.9108 1.6332 C.2 1 noname -0.0021 18 C14 -3.2071 -2.0127 -0.6707 C.2 1 noname -0.0061 19 C15 -5.1171 -2.4862 1.2930 C.2 1 noname -0.0279 20 C16 -3.6214 -1.5552 3.0219 C.3 1 noname 0.0095 21 C17 -4.4258 -2.5880 -1.0110 C.2 1 noname -0.0313 22 C18 -5.3808 -2.8248 -0.0291 C.2 1 noname -0.0020 23 N2 -6.5557 -3.3794 -0.3571 N.3 1 noname -0.1366 24 C19 -6.6308 -4.2269 -1.3924 C.2 1 noname 0.0836 25 O3 -5.6048 -4.5000 -2.0522 O.2 1 noname -0.2775 26 C20 -7.8495 -4.8022 -1.7327 C.2 1 noname -0.0189 27 C21 -7.9274 -5.6813 -2.8066 C.2 1 noname -0.0109 28 C22 -8.9904 -4.4985 -0.9990 C.2 1 noname -0.0150 29 C23 -9.1461 -6.2567 -3.1468 C.2 1 noname -0.0527 30 C24 -6.7290 -6.0003 -3.5771 C.3 1 noname 0.0080 31 C25 -10.2091 -5.0738 -1.3393 C.2 1 noname -0.0562 32 C26 -10.2870 -5.9529 -2.4132 C.2 1 noname -0.0409 33 H1 3.2382 1.4882 -0.1508 H 1 noname 0.0642 34 H2 -0.3961 3.4670 1.2138 H 1 noname 0.0638 35 H3 -1.6884 1.3307 1.0249 H 1 noname 0.0640 36 H4 2.2691 -1.6085 0.4325 H 1 noname 0.0652 37 H5 4.0409 -0.3883 0.1589 H 1 noname 0.2109 38 H6 1.2969 -0.8871 -2.3252 H 1 noname 0.0297 39 H7 2.4842 -2.3230 -2.0201 H 1 noname 0.0297 40 H8 -1.5782 -2.5039 -0.8283 H 1 noname 0.0440 41 H9 -0.9305 -1.1242 -1.9423 H 1 noname 0.0440 42 H10 0.3314 -3.2069 -2.1560 H 1 noname 0.0281 43 H11 0.7544 -3.0046 -0.3273 H 1 noname 0.0281 44 H12 -2.4582 -1.8270 -1.4406 H 1 noname 0.0631 45 H13 -5.8660 -2.6718 2.0629 H 1 noname 0.0642 46 H14 -3.5035 -2.4634 3.6129 H 1 noname 0.0280 47 H15 -2.7042 -0.9683 3.0706 H 1 noname 0.0280 48 H16 -4.4497 -0.9683 3.4188 H 1 noname 0.0280 49 H17 -4.6326 -2.8535 -2.0477 H 1 noname 0.0639 50 H18 -7.3847 -3.1587 0.1759 H 1 noname 0.1374 51 H19 -8.9293 -3.8091 -0.1569 H 1 noname 0.0630 52 H20 -9.2071 -6.9460 -3.9889 H 1 noname 0.0625 53 H21 -5.9067 -6.2193 -2.8961 H 1 noname 0.0280 54 H22 -6.9219 -6.8700 -4.2053 H 1 noname 0.0280 55 H23 -6.4639 -5.1499 -4.2053 H 1 noname 0.0280 56 H24 -11.1038 -4.8357 -0.7639 H 1 noname 0.0622 57 H25 -11.2427 -6.4041 -2.6800 H 1 noname 0.0622 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 14 1 18 16 17 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 27 30 1 33 28 31 2 34 29 32 2 35 31 32 1 36 3 33 1 37 4 34 1 38 6 35 1 39 8 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 23 50 1 54 28 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1