REMARK Name = BDB007447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.568 -0.216 -0.928 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -0.619 0.607 -1.251 0.00 0.00 -0.287 NA ATOM 3 C LIG 1 -1.773 -0.084 -0.687 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.017 0.821 -0.690 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -3.123 1.683 -1.985 0.00 0.00 -0.027 C ATOM 6 C LIG 1 -2.754 3.155 -1.700 0.00 0.00 +0.007 C ATOM 7 C LIG 1 -4.013 3.784 -1.100 0.00 0.00 +0.001 C ATOM 8 C LIG 1 -5.173 2.869 -1.483 0.00 0.00 +0.001 C ATOM 9 C LIG 1 -2.244 1.083 -3.095 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -4.584 1.837 -2.438 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -1.278 -0.623 0.671 0.00 0.00 +0.098 C ATOM 12 C LIG 1 -2.014 -1.899 1.054 0.00 0.00 -0.006 A ATOM 13 C LIG 1 -2.649 -1.720 2.284 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.399 -2.703 2.898 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.518 -3.922 2.230 0.00 0.00 +0.078 A ATOM 16 C LIG 1 -2.902 -4.115 0.983 0.00 0.00 +0.142 A ATOM 17 F LIG 1 -3.029 -5.283 0.336 0.00 0.00 -0.204 F ATOM 18 CL LIG 1 -4.441 -5.186 2.949 0.00 0.00 -0.081 Cl ATOM 19 N LIG 1 -2.417 -0.442 2.755 0.00 0.00 -0.284 N ATOM 20 H LIG 1 -2.761 -0.055 3.622 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 -2.150 -3.103 0.381 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -1.618 0.290 1.886 0.00 0.00 +0.230 C ATOM 23 O LIG 1 -1.248 1.433 2.099 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -0.773 0.932 -2.671 0.00 0.00 +0.086 C ATOM 25 C LIG 1 0.279 -0.662 0.530 0.00 0.00 +0.066 C ENDROOT BRANCH 25 26 ATOM 26 C LIG 1 0.947 -1.940 1.021 0.00 0.00 -0.040 A ATOM 27 C LIG 1 1.209 -3.042 0.192 0.00 0.00 +0.024 A ATOM 28 C LIG 1 1.812 -4.191 0.711 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 2.114 -5.531 -0.325 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 2.166 -4.263 2.054 0.00 0.00 +0.020 A ATOM 31 C LIG 1 1.912 -3.179 2.890 0.00 0.00 +0.002 A ATOM 32 C LIG 1 1.306 -2.029 2.378 0.00 0.00 +0.004 A ENDBRANCH 25 26 BRANCH 1 34 ATOM 33 O LIG 1 1.948 1.733 -1.534 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 1.881 0.603 -1.053 0.00 0.00 +0.231 C ATOM 35 N LIG 1 3.018 -0.063 -0.629 0.00 0.00 -0.314 N ATOM 36 H LIG 1 2.945 -0.952 -0.154 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 4.319 0.581 -0.639 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 C LIG 1 4.474 1.542 0.540 0.00 0.00 +0.052 C BRANCH 38 39 ATOM 39 C LIG 1 5.778 2.348 0.506 0.00 0.00 +0.141 C BRANCH 39 40 ATOM 40 O LIG 1 5.841 3.154 -0.669 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 4.977 3.595 -0.776 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 7.040 1.481 0.582 0.00 0.00 +0.187 C BRANCH 42 43 ATOM 43 O LIG 1 7.035 0.649 1.736 0.00 0.00 -0.392 OA ATOM 44 H LIG 1 7.181 1.228 2.505 0.00 0.00 +0.210 HD ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 34 TORSDOF 8