REMARK Name = BDB019877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.249 -0.454 1.019 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.369 0.513 0.015 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.631 0.858 -0.481 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -2.771 0.254 0.065 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.670 -0.737 1.054 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.398 -1.066 1.542 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.757 1.823 -1.567 0.00 0.00 +0.069 A ATOM 8 N LIG 1 -2.365 1.573 -2.777 0.00 0.00 -0.266 N ATOM 9 C LIG 1 -2.953 0.332 -3.232 0.00 0.00 +0.173 C ATOM 10 N LIG 1 -2.357 2.631 -3.611 0.00 0.00 -0.167 NA ATOM 11 C LIG 1 -1.704 3.595 -2.935 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -1.308 3.126 -1.656 0.00 0.00 +0.062 A BRANCH 11 13 ATOM 13 C LIG 1 -1.458 4.969 -3.499 0.00 0.00 +0.436 C ATOM 14 F LIG 1 -2.563 5.758 -3.436 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.056 4.946 -4.797 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.481 5.625 -2.809 0.00 0.00 -0.164 F ENDBRANCH 11 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.138 -0.803 0.698 0.00 0.00 -0.304 N ATOM 18 H LIG 1 2.001 -0.553 -0.269 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.073 -0.864 1.567 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.152 -1.266 2.721 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.484 -1.162 1.103 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.876 0.631 4.384 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.887 0.872 3.286 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.715 2.151 2.758 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.421 3.179 3.250 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.821 2.389 1.720 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.087 1.331 1.182 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.245 0.025 1.676 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.155 -0.188 2.731 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 4.155 -1.832 -0.075 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.582 -1.085 -1.320 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.622 -1.702 -0.423 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.898 -1.428 1.614 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -4.949 -1.589 0.628 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -4.865 -2.364 -0.538 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -3.876 -3.033 -1.010 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -3.075 -2.932 -0.384 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -6.131 -2.249 -1.116 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -6.546 -3.013 -2.267 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -6.960 -1.494 -0.299 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -6.242 -1.087 0.756 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8