REMARK Name = BDB005138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.677 1.274 2.774 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.389 1.019 1.887 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.266 -0.041 2.113 0.00 0.00 +0.070 A ATOM 4 C LIG 1 -1.073 -0.837 3.249 0.00 0.00 +0.145 A ATOM 5 F LIG 1 -1.915 -1.856 3.490 0.00 0.00 -0.204 F ATOM 6 C LIG 1 -0.028 -0.605 4.136 0.00 0.00 +0.040 A ATOM 7 C LIG 1 0.851 0.448 3.896 0.00 0.00 +0.008 A ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.354 -0.372 1.274 0.00 0.00 -0.279 N ATOM 9 H LIG 1 -2.882 -1.181 1.582 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -2.688 0.200 0.062 0.00 0.00 +0.248 C ATOM 11 O LIG 1 -2.063 1.067 -0.536 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -3.921 -0.347 -0.572 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -5.023 -0.765 0.184 0.00 0.00 +0.016 A ATOM 14 C LIG 1 -6.167 -1.269 -0.451 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -6.222 -1.350 -1.844 0.00 0.00 +0.130 A ATOM 16 C LIG 1 -5.125 -0.915 -2.595 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -3.983 -0.411 -1.967 0.00 0.00 +0.016 A BRANCH 15 18 ATOM 18 O LIG 1 -7.266 -1.817 -2.590 0.00 0.00 -0.406 OA BRANCH 18 19 ATOM 19 C LIG 1 -8.414 -2.285 -1.905 0.00 0.00 +0.575 C ATOM 20 F LIG 1 -9.319 -2.710 -2.813 0.00 0.00 -0.133 F ATOM 21 F LIG 1 -8.109 -3.323 -1.097 0.00 0.00 -0.133 F ATOM 22 F LIG 1 -8.981 -1.299 -1.176 0.00 0.00 -0.133 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 10 12 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 1.636 2.414 2.504 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 2.963 1.914 2.151 0.00 0.00 -0.324 N ATOM 25 H LIG 1 3.679 2.605 2.358 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 5.690 -0.038 -1.350 0.00 0.00 +0.063 A ATOM 27 C LIG 1 4.475 0.550 -0.939 0.00 0.00 +0.088 A ATOM 28 C LIG 1 4.355 0.914 0.417 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.138 1.510 0.807 0.00 0.00 +0.130 A ATOM 30 N LIG 1 2.139 1.716 -0.060 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 2.334 1.320 -1.314 0.00 0.00 +0.223 A ATOM 32 C LIG 1 5.418 0.664 1.321 0.00 0.00 +0.013 A ATOM 33 C LIG 1 6.604 0.082 0.896 0.00 0.00 +0.002 A ATOM 34 N LIG 1 3.450 0.762 -1.797 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 6.740 -0.265 -0.438 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 4.982 -0.287 -3.692 0.00 0.00 -0.325 N ATOM 37 H LIG 1 5.148 -0.582 -4.643 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 4.084 0.115 -3.435 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 5.959 -0.466 -2.759 0.00 0.00 +0.244 C ATOM 40 O LIG 1 7.031 -0.967 -3.085 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8