REMARK Name = BDB023499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.695 0.884 -1.341 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.618 -0.515 -1.776 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.332 -1.002 -1.820 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.953 -2.107 -2.162 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.455 0.056 -1.324 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.916 0.011 -1.127 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.549 1.130 -0.559 0.00 0.00 -0.014 A ATOM 8 C LIG 1 0.751 2.246 -0.207 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.635 2.266 -0.419 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.237 1.161 -1.002 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.651 1.029 -0.145 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.285 0.574 1.139 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -4.173 0.657 2.216 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.444 1.187 2.026 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.542 1.273 3.347 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -5.837 1.634 0.769 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.949 1.549 -0.308 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -2.905 2.995 -2.534 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.132 1.596 -2.505 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.061 1.127 -0.320 0.00 0.00 +0.101 C ATOM 21 C LIG 1 3.810 1.033 -1.657 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 3.464 2.373 0.279 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 4.384 2.205 0.562 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.465 -0.018 0.667 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.870 0.109 1.127 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 5.635 -1.157 1.048 0.00 0.00 +0.082 C ATOM 27 C LIG 1 6.845 -0.868 1.942 0.00 0.00 +0.022 C ATOM 28 C LIG 1 6.404 0.243 2.886 0.00 0.00 +0.017 C ATOM 29 C LIG 1 4.944 0.483 2.547 0.00 0.00 +0.085 C BRANCH 26 30 ATOM 30 C LIG 1 6.085 -1.560 -0.368 0.00 0.00 +0.174 C BRANCH 30 31 ATOM 31 O LIG 1 5.015 -2.109 -1.133 0.00 0.00 -0.393 OA ATOM 32 H LIG 1 4.740 -2.934 -0.700 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 33 ATOM 33 C LIG 1 -3.764 -1.260 -2.275 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.540 -1.972 -1.186 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -5.835 -1.607 -1.002 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -6.514 -2.208 0.005 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -5.969 -3.173 0.835 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.894 -3.882 2.094 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.652 -3.557 0.622 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -3.926 -2.951 -0.403 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 10