REMARK Name = BDB016903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.518 0.917 -0.582 0.00 0.00 +0.143 A ATOM 2 N LIG 1 1.834 0.249 0.431 0.00 0.00 -0.339 N ATOM 3 H LIG 1 2.287 -0.272 1.172 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.520 0.419 0.180 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.775 0.016 0.739 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.695 0.675 -0.256 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.958 1.353 -1.289 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -1.374 1.983 -2.249 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 0.429 1.155 -0.951 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.654 1.481 -1.431 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.087 0.683 -0.136 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.910 1.182 -1.083 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -5.288 1.149 -0.906 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.906 0.621 0.211 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -7.210 0.727 0.086 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -7.470 1.331 -1.121 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -5.080 0.087 1.249 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -5.660 -0.500 2.511 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -6.319 1.583 -1.712 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -6.128 2.228 -3.030 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -3.737 0.130 1.066 0.00 0.00 +0.032 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.902 -1.495 0.825 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.128 -2.291 -0.312 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.220 -3.681 -0.203 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.077 -4.290 1.041 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.187 -6.001 1.175 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.841 -3.521 2.178 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.748 -2.131 2.071 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 4.862 0.319 0.215 0.00 0.00 +0.131 A ATOM 30 C LIG 1 3.987 0.976 -0.679 0.00 0.00 +0.059 A ATOM 31 C LIG 1 4.539 1.732 -1.729 0.00 0.00 +0.016 A ATOM 32 C LIG 1 5.919 1.845 -1.898 0.00 0.00 +0.013 A ATOM 33 C LIG 1 6.789 1.196 -1.019 0.00 0.00 +0.058 A ATOM 34 C LIG 1 6.250 0.442 0.040 0.00 0.00 +0.058 A BRANCH 33 35 ATOM 35 C LIG 1 8.285 1.329 -1.173 0.00 0.00 +0.418 C ATOM 36 F LIG 1 8.675 1.625 -2.443 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.799 2.310 -0.382 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.952 0.190 -0.835 0.00 0.00 -0.166 F ENDBRANCH 33 35 BRANCH 29 40 ATOM 39 C LIG 1 5.155 -1.193 2.052 0.00 0.00 +0.277 C ATOM 40 O LIG 1 4.291 -0.411 1.233 0.00 0.00 -0.494 OA ENDBRANCH 29 40 ENDBRANCH 1 30 TORSDOF 5