REMARK Name = BDB045014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 2.652 0.573 0.00 0.00 +0.224 C ATOM 2 N LIG 1 1.859 2.422 0.679 0.00 0.00 -0.265 N ATOM 3 O LIG 1 -0.029 3.756 0.789 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.589 1.666 -0.305 0.00 0.00 +0.075 A ATOM 5 C LIG 1 2.168 1.564 -1.635 0.00 0.00 +0.145 A ATOM 6 F LIG 1 1.077 2.215 -2.064 0.00 0.00 -0.204 F ATOM 7 C LIG 1 2.892 0.835 -2.575 0.00 0.00 +0.047 A ATOM 8 C LIG 1 4.090 0.196 -2.224 0.00 0.00 -0.000 A ATOM 9 C LIG 1 4.544 0.309 -0.895 0.00 0.00 +0.126 A ATOM 10 C LIG 1 3.800 1.045 0.041 0.00 0.00 +0.072 A BRANCH 8 11 ATOM 11 C LIG 1 4.862 -0.611 -3.263 0.00 0.00 +0.016 C ATOM 12 C LIG 1 4.115 -1.903 -3.608 0.00 0.00 +0.012 C ATOM 13 C LIG 1 5.163 0.199 -4.529 0.00 0.00 +0.012 C ENDBRANCH 8 11 BRANCH 9 14 ATOM 14 O LIG 1 5.714 -0.343 -0.604 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 6.263 -0.205 0.706 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 7.585 -0.962 0.736 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 8.260 -0.856 2.097 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 9.426 -1.673 2.168 0.00 0.00 -0.383 OA ATOM 19 C LIG 1 10.564 -1.087 1.550 0.00 0.00 +0.193 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 2 4 BRANCH 1 22 ATOM 20 C LIG 1 -2.722 0.513 -0.075 0.00 0.00 +0.089 C ATOM 21 C LIG 1 -1.888 1.758 0.281 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -0.395 1.408 0.321 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -0.146 0.357 1.419 0.00 0.00 +0.093 C ATOM 24 N LIG 1 -1.245 -0.593 1.618 0.00 0.00 -0.315 NA ATOM 25 H LIG 1 -0.886 -1.482 1.966 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -2.062 -0.790 0.424 0.00 0.00 +0.093 C BRANCH 20 29 ATOM 27 N LIG 1 -4.997 -0.368 -0.085 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -4.696 -0.838 -0.933 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 -4.174 0.637 0.390 0.00 0.00 +0.218 C ATOM 30 O LIG 1 -4.591 1.559 1.083 0.00 0.00 -0.275 OA BRANCH 27 31 ATOM 31 C LIG 1 -6.447 -0.336 0.115 0.00 0.00 +0.099 C BRANCH 31 32 ATOM 32 C LIG 1 -7.135 -1.319 -0.855 0.00 0.00 +0.182 C BRANCH 32 33 ATOM 33 O LIG 1 -6.732 -1.063 -2.209 0.00 0.00 -0.378 OA BRANCH 33 35 ATOM 34 C LIG 1 -8.759 -0.669 -3.475 0.00 0.00 +0.034 C ATOM 35 C LIG 1 -7.508 -0.062 -2.866 0.00 0.00 +0.156 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -6.870 -0.569 1.583 0.00 0.00 +0.027 C BRANCH 36 37 ATOM 37 C LIG 1 -6.772 -2.006 2.142 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -5.352 -2.569 2.122 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -7.308 -2.031 3.578 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 20 29 ENDBRANCH 1 22 BRANCH 2 40 ATOM 40 C LIG 1 2.638 3.323 1.518 0.00 0.00 +0.082 C ATOM 41 C LIG 1 3.275 2.850 2.806 0.00 0.00 +0.025 C ATOM 42 C LIG 1 2.138 3.817 2.857 0.00 0.00 +0.025 C ENDBRANCH 2 40 TORSDOF 16