REMARK Name = BDB038441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.303 0.480 1.651 0.00 0.00 +0.121 A ATOM 2 N LIG 1 2.024 0.796 1.385 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.376 0.117 0.410 0.00 0.00 +0.131 A ATOM 4 C LIG 1 1.998 -0.895 -0.311 0.00 0.00 +0.052 A ATOM 5 C LIG 1 3.321 -1.251 -0.018 0.00 0.00 -0.011 A ATOM 6 C LIG 1 3.964 -0.554 1.006 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.044 0.499 0.164 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.855 -0.068 -0.727 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.747 -1.016 -1.482 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.099 0.704 -0.612 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.287 0.532 -1.299 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -4.346 1.399 -1.003 0.00 0.00 -0.021 A ATOM 13 C LIG 1 -4.167 2.414 -0.031 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.950 2.578 0.659 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -1.919 1.697 0.347 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.531 1.613 0.900 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -2.767 3.652 1.698 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -1.727 4.480 1.407 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.854 4.454 1.856 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.498 3.135 2.929 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -5.666 1.265 -1.725 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 -6.752 1.209 -0.800 0.00 0.00 -0.369 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.947 -0.082 -0.222 0.00 0.00 +0.147 C ATOM 24 C LIG 1 -7.976 0.018 0.910 0.00 0.00 +0.143 C ATOM 25 C LIG 1 -8.411 -1.425 1.104 0.00 0.00 +0.034 C ATOM 26 C LIG 1 -8.411 -2.026 -0.305 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -7.598 -1.075 -1.185 0.00 0.00 +0.034 C BRANCH 24 28 ATOM 28 O LIG 1 -9.097 0.803 0.501 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -8.714 1.548 -0.004 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 30 ATOM 30 C LIG 1 3.998 -2.328 -0.770 0.00 0.00 -0.007 A ATOM 31 C LIG 1 5.218 -2.142 -1.473 0.00 0.00 +0.030 A ATOM 32 C LIG 1 5.777 -3.216 -2.189 0.00 0.00 +0.050 A ATOM 33 C LIG 1 5.158 -4.458 -2.191 0.00 0.00 +0.124 A ATOM 34 F LIG 1 5.713 -5.469 -2.873 0.00 0.00 -0.205 F ATOM 35 C LIG 1 3.978 -4.668 -1.498 0.00 0.00 +0.039 A ATOM 36 C LIG 1 3.401 -3.609 -0.796 0.00 0.00 +0.012 A BRANCH 31 37 ATOM 37 C LIG 1 5.909 -0.851 -1.506 0.00 0.00 +0.164 A ATOM 38 N LIG 1 7.192 -0.615 -1.069 0.00 0.00 -0.317 N ATOM 39 C LIG 1 8.102 -1.547 -0.460 0.00 0.00 +0.152 C ATOM 40 C LIG 1 7.431 0.710 -1.267 0.00 0.00 +0.225 A ATOM 41 N LIG 1 6.365 1.276 -1.777 0.00 0.00 -0.138 NA ATOM 42 N LIG 1 5.409 0.298 -1.926 0.00 0.00 -0.129 NA ENDBRANCH 31 37 ENDBRANCH 5 30 BRANCH 1 43 ATOM 43 N LIG 1 3.925 1.255 2.633 0.00 0.00 -0.329 N ATOM 44 H LIG 1 3.203 1.909 2.932 0.00 0.00 +0.147 HD BRANCH 43 46 ATOM 45 C LIG 1 4.806 3.075 1.198 0.00 0.00 +0.024 C ATOM 46 C LIG 1 5.126 1.966 2.189 0.00 0.00 +0.099 C ENDBRANCH 43 46 ENDBRANCH 1 43 TORSDOF 10