REMARK Name = BDB020133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.850 0.712 -0.898 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.769 0.064 0.342 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.926 -0.236 1.078 0.00 0.00 -0.012 A ATOM 4 C LIG 1 -3.171 0.137 0.542 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -3.274 0.789 -0.698 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.101 1.073 -1.412 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.837 -0.912 2.384 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -2.498 -2.114 2.673 0.00 0.00 +0.228 A ATOM 9 N LIG 1 -2.431 -2.758 3.863 0.00 0.00 -0.221 NA ATOM 10 C LIG 1 -1.695 -2.174 4.832 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -1.009 -0.986 4.664 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -1.082 -0.352 3.426 0.00 0.00 +0.015 A BRANCH 8 13 ATOM 13 O LIG 1 -3.186 -2.727 1.651 0.00 0.00 -0.416 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.244 -3.521 2.145 0.00 0.00 +0.542 C ATOM 15 F LIG 1 -4.809 -4.127 1.064 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.203 -2.703 2.650 0.00 0.00 -0.166 F ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.512 0.527 -1.301 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.943 1.006 -2.087 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.365 1.054 -1.685 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.327 1.806 -2.651 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.786 -0.056 -0.876 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.081 0.902 2.826 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.248 1.386 1.679 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.316 2.717 1.271 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.104 3.578 1.930 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.575 3.177 0.189 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.749 2.296 -0.513 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.662 0.944 -0.139 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.427 0.503 0.961 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.431 -0.761 -2.044 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.169 -0.035 -3.146 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.923 -0.944 -2.213 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -4.629 1.160 -1.258 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -4.994 0.304 -2.363 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -4.975 0.648 -3.698 0.00 0.00 +0.296 A ATOM 36 N LIG 1 -4.655 1.744 -4.283 0.00 0.00 -0.250 NA ATOM 37 H LIG 1 -4.365 2.440 -3.600 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -5.389 -0.428 -4.478 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -5.631 -1.405 -3.507 0.00 0.00 +0.217 A ATOM 40 C LIG 1 -5.404 -0.996 -2.266 0.00 0.00 +0.129 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9