REMARK Name = BDB022566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.179 0.480 0.203 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.815 -0.826 -0.212 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.598 -1.389 0.187 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.298 -0.680 1.004 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.068 0.614 1.404 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.284 1.185 1.008 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.098 4.750 -0.545 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.845 3.463 0.260 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.997 3.125 1.151 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.213 4.169 2.161 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.763 1.793 1.789 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.938 1.348 2.675 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.533 0.678 0.732 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.429 0.986 -0.198 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.497 2.342 -0.765 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.577 -1.281 1.431 0.00 0.00 +0.018 A ATOM 17 C LIG 1 2.797 -0.585 1.329 0.00 0.00 +0.138 A ATOM 18 F LIG 1 2.807 0.659 0.819 0.00 0.00 -0.204 F ATOM 19 C LIG 1 4.017 -1.143 1.731 0.00 0.00 +0.037 A ATOM 20 C LIG 1 4.008 -2.438 2.245 0.00 0.00 +0.131 A ATOM 21 F LIG 1 5.149 -3.011 2.651 0.00 0.00 -0.205 F ATOM 22 C LIG 1 2.824 -3.159 2.362 0.00 0.00 +0.039 A ATOM 23 C LIG 1 1.617 -2.585 1.958 0.00 0.00 +0.014 A BRANCH 19 24 ATOM 24 C LIG 1 5.299 -0.371 1.587 0.00 0.00 +0.122 C BRANCH 24 25 ATOM 25 N LIG 1 5.776 -0.398 0.202 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 5.038 -0.011 -0.390 0.00 0.00 +0.123 HD BRANCH 25 27 ATOM 27 C LIG 1 7.002 0.388 0.005 0.00 0.00 +0.054 C ATOM 28 C LIG 1 8.248 -0.296 0.580 0.00 0.00 +0.019 C ATOM 29 C LIG 1 9.502 0.572 0.416 0.00 0.00 +0.002 C ATOM 30 C LIG 1 9.417 1.565 -0.742 0.00 0.00 +0.000 C ATOM 31 C LIG 1 8.619 1.000 -1.907 0.00 0.00 +0.002 C ATOM 32 C LIG 1 7.188 0.624 -1.509 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 4 16 BRANCH 2 33 ATOM 33 N LIG 1 -2.736 -1.474 -1.065 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.528 -0.874 -1.288 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.649 -2.725 -1.619 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.769 -3.562 -1.465 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.788 -3.017 -2.532 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -5.120 -3.386 -2.068 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -6.083 -3.643 -2.976 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -5.797 -3.550 -4.430 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -6.668 -3.770 -5.261 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -4.511 -3.206 -4.764 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -4.311 -3.158 -5.757 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -3.523 -2.950 -3.846 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -5.365 -3.492 -0.596 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -4.481 -4.306 0.027 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.603 -3.979 -0.315 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.294 -2.278 0.007 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 8