REMARK Name = BDB047406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.045 -1.841 -1.496 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.569 -1.971 -2.794 0.00 0.00 +0.047 A ATOM 3 C LIG 1 0.801 -1.815 -3.064 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.731 -1.516 -2.056 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.229 -1.417 -0.749 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.138 -1.571 -0.477 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.140 -1.379 -2.352 0.00 0.00 -0.264 N ATOM 8 C LIG 1 4.105 -1.227 -1.241 0.00 0.00 +0.121 C ATOM 9 C LIG 1 5.498 -1.784 -1.615 0.00 0.00 +0.106 C ATOM 10 N LIG 1 6.008 -1.223 -2.867 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 6.113 -0.213 -2.787 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 5.061 -1.526 -3.949 0.00 0.00 +0.178 C ATOM 13 C LIG 1 3.605 -1.125 -3.658 0.00 0.00 +0.234 C ATOM 14 O LIG 1 2.914 -0.686 -4.579 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.198 0.249 -0.788 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 5.000 0.339 0.390 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 5.096 1.681 0.865 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 5.993 1.714 2.077 0.00 0.00 -0.022 A ATOM 19 C LIG 1 7.256 1.100 2.046 0.00 0.00 +0.009 A ATOM 20 C LIG 1 8.098 1.153 3.159 0.00 0.00 +0.038 A ATOM 21 C LIG 1 7.681 1.825 4.300 0.00 0.00 +0.123 A ATOM 22 F LIG 1 8.488 1.877 5.368 0.00 0.00 -0.205 F ATOM 23 C LIG 1 6.439 2.447 4.351 0.00 0.00 +0.038 A ATOM 24 C LIG 1 5.596 2.395 3.239 0.00 0.00 +0.009 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 O LIG 1 -2.343 -1.966 -1.093 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.330 -2.122 -2.108 0.00 0.00 +0.231 C BRANCH 26 27 ATOM 27 C LIG 1 -4.725 -2.143 -1.480 0.00 0.00 +0.069 C BRANCH 27 28 ATOM 28 C LIG 1 -5.165 -0.778 -0.953 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 O LIG 1 -4.444 -0.456 0.233 0.00 0.00 -0.375 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.802 0.825 0.762 0.00 0.00 +0.198 C BRANCH 30 32 ATOM 31 C LIG 1 -7.024 1.809 1.532 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -6.075 0.770 1.578 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -6.290 -0.318 2.444 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -7.438 -0.389 3.230 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -8.380 0.631 3.169 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -8.174 1.727 2.326 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 -7.666 3.923 0.629 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -6.736 2.849 0.687 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13