REMARK Name = BDB040253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.898 1.216 -0.058 0.00 0.00 -0.030 A ATOM 2 C LIG 1 5.448 -0.040 -0.420 0.00 0.00 +0.018 A ATOM 3 C LIG 1 4.639 -1.172 -0.650 0.00 0.00 +0.061 A ATOM 4 C LIG 1 3.264 -1.013 -0.515 0.00 0.00 -0.006 A ATOM 5 C LIG 1 2.165 -2.010 -0.692 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.958 -1.236 -0.434 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.263 0.089 -0.102 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.546 1.022 0.214 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.725 0.219 -0.168 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.504 1.339 0.060 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.340 -1.812 -0.518 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.498 -1.036 -0.366 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -2.812 -1.564 -0.425 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -2.915 -2.947 -0.639 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.783 -3.744 -0.811 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.507 -3.180 -0.755 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.104 -0.586 -0.214 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -4.128 0.667 -1.177 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.000 -0.160 -2.146 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.979 0.524 -2.778 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -4.324 -0.837 -3.103 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.442 -0.999 -0.930 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -4.233 -0.341 1.306 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -5.111 0.793 1.703 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -4.671 2.041 2.066 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -3.312 2.510 2.130 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -5.785 2.768 2.348 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -6.849 2.021 2.176 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -6.426 0.776 1.775 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 5.230 -2.501 -1.036 0.00 0.00 +0.418 C ATOM 31 F LIG 1 6.589 -2.501 -1.101 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.792 -2.928 -2.252 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.895 -3.485 -0.156 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 35 ATOM 34 C LIG 1 6.901 2.180 1.175 0.00 0.00 +0.029 C ATOM 35 C LIG 1 5.774 2.436 0.171 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 N LIG 1 6.314 2.916 -1.099 0.00 0.00 -0.324 NA ATOM 37 H LIG 1 6.870 3.754 -0.935 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 6.955 2.226 -1.486 0.00 0.00 +0.119 HD ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 7