REMARK Name = BDB023574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.481 1.616 0.575 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.885 2.058 0.644 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.774 1.010 0.774 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -3.989 1.036 0.808 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.978 -0.203 0.953 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -2.426 -1.491 1.207 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.479 -2.499 1.453 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -0.113 -2.132 1.471 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.297 -0.819 1.215 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.600 -0.523 1.303 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.634 0.149 0.910 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 0.350 2.422 1.589 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.258 3.417 1.177 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.990 4.161 2.108 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.815 3.933 3.470 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.714 4.850 4.614 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.909 2.974 3.908 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.178 2.230 2.976 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 -1.900 -3.942 1.725 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -1.258 -4.905 0.718 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -1.556 -4.347 3.163 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -3.318 -4.061 1.576 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -3.562 -4.986 1.750 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 -0.098 1.847 -0.782 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 1.088 1.234 -1.275 0.00 0.00 +0.171 C BRANCH 25 26 ATOM 26 C LIG 1 0.784 0.210 -2.361 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -0.631 -0.304 -2.596 0.00 0.00 +0.011 C ATOM 28 C LIG 1 -0.041 0.696 -3.542 0.00 0.00 +0.011 C BRANCH 26 29 ATOM 29 C LIG 1 1.946 -0.706 -2.690 0.00 0.00 +0.090 C BRANCH 29 30 ATOM 30 N LIG 1 2.134 -1.635 -1.580 0.00 0.00 -0.308 NA ATOM 31 H LIG 1 1.266 -2.159 -1.447 0.00 0.00 +0.122 HD BRANCH 30 32 ATOM 32 C LIG 1 3.202 -2.607 -1.898 0.00 0.00 +0.177 C BRANCH 32 36 ATOM 33 C LIG 1 3.790 -3.301 1.791 0.00 0.00 +0.128 C ATOM 34 N LIG 1 3.544 -2.696 0.511 0.00 0.00 -0.317 N ATOM 35 H LIG 1 3.059 -1.801 0.455 0.00 0.00 +0.148 HD ATOM 36 C LIG 1 3.545 -3.433 -0.654 0.00 0.00 +0.227 C ATOM 37 O LIG 1 3.837 -4.624 -0.708 0.00 0.00 -0.274 OA ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 38 ATOM 38 C LIG 1 -2.329 3.403 0.317 0.00 0.00 +0.166 C BRANCH 38 39 ATOM 39 C LIG 1 -2.316 3.725 -1.165 0.00 0.00 +0.059 A ATOM 40 N LIG 1 -3.197 3.071 -1.964 0.00 0.00 -0.257 NA ATOM 41 C LIG 1 -3.178 3.356 -3.288 0.00 0.00 +0.131 A ATOM 42 C LIG 1 -2.318 4.275 -3.863 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 -2.344 4.575 -5.552 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -1.425 4.946 -3.038 0.00 0.00 +0.023 A ATOM 45 C LIG 1 -1.422 4.672 -1.670 0.00 0.00 +0.026 A ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 12