REMARK Name = BDB005482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.009 -0.759 0.870 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.124 0.270 0.501 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.123 -0.228 0.726 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.545 0.173 0.645 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.184 -1.033 1.275 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.233 -2.037 1.617 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.398 -3.129 2.135 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.041 -1.466 1.259 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.345 -1.799 1.368 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.585 -1.117 1.543 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.408 0.019 1.468 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.783 -0.064 1.721 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 6.743 1.363 1.617 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.358 -1.282 2.058 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.672 -1.380 2.305 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.569 -2.418 2.145 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.195 -2.334 1.890 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 2.024 0.409 -0.778 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.574 1.653 -1.138 0.00 0.00 +0.007 A ATOM 20 C LIG 1 3.027 1.885 -2.439 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.934 0.878 -3.396 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.487 1.167 -4.998 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.394 -0.360 -3.062 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.943 -0.595 -1.761 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.232 -0.477 -0.300 0.00 0.00 +0.230 A ATOM 26 C LIG 1 -3.466 -0.703 0.828 0.00 0.00 +0.097 A ATOM 27 C LIG 1 -4.206 -0.938 1.966 0.00 0.00 +0.131 A ATOM 28 N LIG 1 -5.555 -0.892 2.018 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -6.184 -0.618 0.875 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.582 -0.421 -0.298 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 -7.562 -0.577 0.903 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.934 -0.808 -0.007 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.899 -1.116 1.688 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 -4.436 -0.188 -2.624 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -3.568 -0.291 -1.500 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 -1.497 1.624 0.102 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -0.907 2.690 1.028 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -1.178 1.923 -1.362 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6