REMARK Name = BDB040224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.893 0.826 0.969 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.271 1.587 1.124 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.440 2.784 1.263 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.402 0.651 1.100 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.753 0.926 1.212 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.647 -0.151 1.159 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.149 -1.466 0.985 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.770 -1.728 0.875 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.908 -0.638 0.937 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.583 -0.592 0.847 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.680 0.843 0.733 0.00 0.00 -0.039 A ATOM 12 C LIG 1 3.319 0.434 0.789 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.227 1.319 0.921 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.510 2.680 1.000 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.826 3.134 0.947 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.883 2.231 0.819 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.885 -0.265 0.605 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.833 -1.391 1.703 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.176 -2.427 0.614 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.504 -3.596 0.686 0.00 0.00 -0.206 F ATOM 21 F LIG 1 7.489 -2.739 0.508 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.659 -1.423 -0.435 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 7.311 0.352 0.553 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 9.596 -0.689 -1.304 0.00 0.00 +0.151 C ATOM 25 N LIG 1 8.713 0.414 -1.572 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.698 0.896 -0.782 0.00 0.00 +0.134 A ATOM 27 N LIG 1 7.148 1.920 -1.402 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 7.793 2.104 -2.600 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 8.730 1.192 -2.688 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.242 -3.124 0.685 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -0.597 -3.272 -0.505 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.331 -3.461 1.641 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.199 -4.089 0.721 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.140 0.087 1.254 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -5.765 -0.109 -0.055 0.00 0.00 -0.306 NA ATOM 36 H LIG 1 -5.202 0.386 -0.747 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -7.203 0.256 -0.081 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -7.725 0.129 -1.588 0.00 0.00 -0.017 C ATOM 39 C LIG 1 -9.247 -0.043 -1.742 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -7.016 -0.841 -2.539 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -7.311 1.620 -1.784 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -7.324 1.799 -0.251 0.00 0.00 +0.023 C ATOM 43 C LIG 1 -8.029 -0.411 1.006 0.00 0.00 +0.028 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8