REMARK Name = BDB041771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.849 2.204 -0.105 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.069 1.186 1.039 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.057 1.776 2.095 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -1.924 1.508 3.293 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.204 2.470 1.616 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.237 2.804 0.253 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.239 3.389 -0.519 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.074 3.031 -1.826 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.785 2.681 -1.898 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.194 2.585 -0.626 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.195 0.347 -2.813 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.411 0.588 -1.670 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.046 1.889 -1.293 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.542 2.959 -2.070 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.338 2.735 -3.195 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.659 1.433 -3.569 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.563 -1.068 -3.189 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.159 -1.956 -1.536 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.907 -1.382 -2.761 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.671 -0.930 -3.249 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.296 -2.337 -0.750 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.501 -2.429 -2.096 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.611 -2.012 -1.170 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 4.892 -1.591 0.257 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.326 -1.561 0.619 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 6.787 -2.905 1.102 0.00 0.00 +0.097 C ATOM 27 C LIG 1 7.414 -2.184 2.260 0.00 0.00 +0.043 C ATOM 28 C LIG 1 8.893 -1.977 2.293 0.00 0.00 +0.171 C ATOM 29 O LIG 1 8.975 -2.743 3.538 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 7.515 -2.829 3.596 0.00 0.00 +0.171 C ATOM 31 C LIG 1 6.496 -1.029 2.011 0.00 0.00 +0.097 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -5.193 4.390 -0.192 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.952 5.289 0.857 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.862 6.313 1.122 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.005 6.455 0.336 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.236 5.579 -0.726 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -6.325 4.557 -1.000 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -1.674 -0.088 0.618 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -2.449 -0.050 -0.032 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -1.327 -1.286 1.207 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -0.426 -1.408 2.026 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.084 -2.478 0.739 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -1.411 -3.707 0.638 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -2.085 -4.854 0.182 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -3.438 -4.742 -0.191 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -4.114 -3.528 -0.069 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.441 -2.399 0.404 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -1.361 -6.178 0.060 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -0.485 -6.412 1.073 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.207 -7.252 0.046 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -0.640 -6.262 -1.097 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.364 2.462 2.512 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.188 1.187 2.358 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11