REMARK Name = BDB027207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.622 2.143 -0.252 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -0.644 2.494 0.702 0.00 0.00 -0.021 A ATOM 3 C LIG 1 -0.063 3.779 0.627 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.449 4.676 -0.366 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.386 4.347 -1.277 0.00 0.00 -0.255 NA ATOM 6 C LIG 1 -1.944 3.118 -1.198 0.00 0.00 +0.115 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.130 6.027 -0.502 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.483 6.802 0.616 0.00 0.00 +0.051 A ATOM 9 C LIG 1 1.027 8.076 0.456 0.00 0.00 +0.159 A ATOM 10 F LIG 1 1.348 8.790 1.544 0.00 0.00 -0.202 F ATOM 11 C LIG 1 1.229 8.605 -0.810 0.00 0.00 +0.158 A ATOM 12 F LIG 1 1.752 9.830 -0.958 0.00 0.00 -0.202 F ATOM 13 C LIG 1 0.884 7.869 -1.935 0.00 0.00 +0.042 A ATOM 14 C LIG 1 0.335 6.592 -1.779 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 -4.847 0.131 0.114 0.00 0.00 +0.061 C ATOM 16 C LIG 1 -3.611 0.893 0.650 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -2.358 0.806 -0.253 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -2.609 0.204 -1.653 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -3.972 0.478 -2.285 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -5.122 0.683 -1.300 0.00 0.00 +0.028 C BRANCH 15 22 ATOM 21 C LIG 1 -5.276 -2.282 -0.492 0.00 0.00 +0.401 C ATOM 22 N LIG 1 -4.557 -1.315 0.148 0.00 0.00 -0.273 N ATOM 23 H LIG 1 -4.088 -1.687 0.962 0.00 0.00 +0.153 HD ATOM 24 O LIG 1 -6.062 -2.121 -1.407 0.00 0.00 -0.226 OA BRANCH 21 25 ATOM 25 O LIG 1 -4.948 -3.472 0.067 0.00 0.00 -0.445 OA BRANCH 25 27 ATOM 26 C LIG 1 -7.078 -4.689 -0.172 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -5.563 -4.699 -0.405 0.00 0.00 +0.107 C ATOM 28 C LIG 1 -4.941 -5.803 0.464 0.00 0.00 +0.055 C ATOM 29 C LIG 1 -5.208 -4.974 -1.871 0.00 0.00 +0.055 C ENDBRANCH 25 27 ENDBRANCH 21 25 ENDBRANCH 15 22 BRANCH 15 30 ATOM 30 C LIG 1 -6.046 0.444 1.060 0.00 0.00 +0.186 C BRANCH 30 31 ATOM 31 O LIG 1 -7.245 -0.172 0.595 0.00 0.00 -0.374 OA BRANCH 31 32 ATOM 32 C LIG 1 -8.285 -0.220 1.587 0.00 0.00 +0.119 C ATOM 33 C LIG 1 -9.315 -1.290 1.356 0.00 0.00 +0.034 C ATOM 34 C LIG 1 -8.310 -1.444 2.459 0.00 0.00 +0.034 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 15 30 ENDBRANCH 1 17 BRANCH 2 35 ATOM 35 C LIG 1 -0.177 1.577 1.813 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 N LIG 1 1.194 1.137 1.620 0.00 0.00 -0.310 N ATOM 37 C LIG 1 1.624 0.150 0.776 0.00 0.00 +0.166 A ATOM 38 C LIG 1 2.994 0.073 0.980 0.00 0.00 +0.149 A ATOM 39 C LIG 1 3.699 -0.874 0.210 0.00 0.00 +0.171 A ATOM 40 N LIG 1 2.985 -1.604 -0.701 0.00 0.00 -0.217 NA ATOM 41 C LIG 1 1.652 -1.423 -0.785 0.00 0.00 +0.225 A ATOM 42 N LIG 1 3.395 1.017 1.905 0.00 0.00 -0.231 NA ATOM 43 N LIG 1 0.885 -0.578 -0.075 0.00 0.00 -0.216 NA ATOM 44 C LIG 1 2.288 1.614 2.290 0.00 0.00 +0.202 A BRANCH 39 45 ATOM 45 N LIG 1 5.096 -1.048 0.354 0.00 0.00 -0.122 N ATOM 46 C LIG 1 5.651 -0.948 1.614 0.00 0.00 +0.418 C ATOM 47 O LIG 1 5.084 -1.280 2.651 0.00 0.00 -0.225 OA ATOM 48 C LIG 1 5.856 -1.608 -0.653 0.00 0.00 +0.418 C ATOM 49 O LIG 1 6.858 -2.294 -0.471 0.00 0.00 -0.225 OA BRANCH 46 50 ATOM 50 O LIG 1 6.934 -0.484 1.567 0.00 0.00 -0.444 OA BRANCH 50 51 ATOM 51 C LIG 1 7.741 -0.373 2.765 0.00 0.00 +0.107 C ATOM 52 C LIG 1 7.148 0.646 3.743 0.00 0.00 +0.055 C ATOM 53 C LIG 1 7.959 -1.742 3.421 0.00 0.00 +0.055 C ATOM 54 C LIG 1 9.098 0.152 2.271 0.00 0.00 +0.055 C ENDBRANCH 50 51 ENDBRANCH 46 50 BRANCH 48 55 ATOM 55 O LIG 1 5.389 -1.299 -1.899 0.00 0.00 -0.444 OA BRANCH 55 56 ATOM 56 C LIG 1 6.042 -1.788 -3.098 0.00 0.00 +0.107 C ATOM 57 C LIG 1 6.016 -3.319 -3.163 0.00 0.00 +0.055 C ATOM 58 C LIG 1 5.191 -1.236 -4.253 0.00 0.00 +0.055 C ATOM 59 C LIG 1 7.463 -1.230 -3.226 0.00 0.00 +0.055 C ENDBRANCH 55 56 ENDBRANCH 48 55 ENDBRANCH 39 45 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 15