REMARK Name = BDB031433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.350 -0.870 -1.211 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.159 -0.138 -0.027 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.864 0.099 0.403 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.420 0.890 1.551 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.043 0.898 1.527 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.525 0.071 0.458 0.00 0.00 +0.192 C ATOM 7 O LIG 1 2.161 1.448 2.337 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.739 -0.361 -0.275 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.905 -1.058 -1.463 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.206 -1.314 -1.921 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.495 0.889 -0.408 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.023 1.851 -1.325 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.908 2.628 -2.079 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.280 2.464 -1.921 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.369 3.431 -2.836 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.775 1.534 -1.013 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.889 0.760 -0.257 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 4.990 -2.668 -1.913 0.00 0.00 +0.049 C ATOM 19 C LIG 1 4.754 -1.161 -1.740 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 O LIG 1 5.741 -0.710 -0.796 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 6.577 -0.681 -1.304 0.00 0.00 +0.211 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 5.011 -0.392 -3.058 0.00 0.00 +0.195 C BRANCH 22 23 ATOM 23 O LIG 1 6.381 -0.549 -3.450 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 6.507 -0.008 -4.251 0.00 0.00 +0.210 HD ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.159 -1.011 1.147 0.00 0.00 -0.347 OA BRANCH 25 26 ATOM 26 C LIG 1 -1.393 -2.206 0.417 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 C LIG 1 -2.349 -3.084 1.205 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -3.837 -2.941 0.940 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -3.107 -4.149 0.428 0.00 0.00 +0.012 C BRANCH 27 30 ATOM 30 C LIG 1 -1.895 -3.343 2.628 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -2.668 -4.359 3.258 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -2.382 -5.205 2.875 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 33 ATOM 33 C LIG 1 -0.761 1.527 2.563 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -1.237 2.916 2.193 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -2.578 3.109 2.088 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -3.002 4.340 1.709 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -2.152 5.399 1.439 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -2.768 6.925 0.955 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -0.785 5.197 1.571 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -0.318 3.940 1.955 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12