REMARK Name = BDB022509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.153 0.605 -0.372 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.899 1.716 -0.845 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.217 2.918 -1.051 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.152 3.029 -0.772 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.889 1.943 -0.280 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.210 0.728 -0.085 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.283 1.562 -1.064 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.095 1.664 0.175 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.604 3.098 0.429 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.378 3.618 -0.717 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.866 4.968 -0.441 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.528 3.605 -1.925 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.905 2.222 -2.232 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.331 2.062 0.011 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.855 3.130 0.755 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.043 4.089 1.230 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.215 3.231 1.040 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.095 2.254 0.581 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.616 1.173 -0.171 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.240 1.090 -0.449 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.568 0.103 -0.665 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.165 -0.681 0.425 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.249 -1.560 -0.063 0.00 0.00 +0.113 C ATOM 24 C LIG 1 6.814 -3.022 -0.254 0.00 0.00 +0.175 C ATOM 25 O LIG 1 6.343 -3.628 0.956 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 5.754 -2.686 1.865 0.00 0.00 +0.175 C ATOM 27 C LIG 1 5.141 -1.472 1.150 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -1.424 -1.829 0.204 0.00 0.00 +0.248 C ATOM 29 N LIG 1 -1.863 -0.612 -0.264 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.827 -0.511 -0.568 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.326 -2.074 0.691 0.00 0.00 -0.270 OA BRANCH 28 35 ATOM 32 C LIG 1 -3.352 -5.986 2.205 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -3.344 -4.962 1.109 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -2.419 -3.910 1.131 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -2.432 -2.927 0.132 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -3.366 -3.007 -0.908 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.298 -4.046 -0.927 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.293 -5.012 0.081 0.00 0.00 +0.003 A ENDBRANCH 28 35 ENDBRANCH 1 29 TORSDOF 6