REMARK Name = BDB042185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.241 2.332 -0.060 0.00 0.00 +0.119 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.931 0.356 0.829 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.203 0.354 2.013 0.00 0.00 +0.251 C ATOM 4 O LIG 1 5.589 0.002 3.110 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.867 0.859 1.688 0.00 0.00 +0.077 A ATOM 6 C LIG 1 3.809 1.078 0.311 0.00 0.00 -0.015 A ATOM 7 C LIG 1 2.647 1.553 -0.278 0.00 0.00 +0.011 A ATOM 8 C LIG 1 1.531 1.809 0.541 0.00 0.00 -0.030 A ATOM 9 C LIG 1 1.618 1.584 1.937 0.00 0.00 +0.044 A ATOM 10 C LIG 1 2.792 1.103 2.511 0.00 0.00 +0.136 A ATOM 11 F LIG 1 2.850 0.896 3.831 0.00 0.00 -0.205 F ATOM 12 C LIG 1 5.110 0.711 -0.320 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 10.253 -2.269 -1.266 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.405 -1.701 -0.584 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.273 -2.356 -0.171 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.172 -3.290 -0.547 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.087 -1.749 0.175 0.00 0.00 +0.240 C ATOM 18 O LIG 1 6.020 -2.341 0.023 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.220 -0.317 0.720 0.00 0.00 +0.163 C ATOM 20 C LIG 1 8.208 0.452 -0.152 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.551 -0.263 -0.143 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.911 1.460 0.208 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -2.167 2.140 -0.166 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.408 1.242 0.051 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.300 -0.011 -0.716 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.064 -0.713 -0.326 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -0.815 0.179 -0.524 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.500 -0.882 -0.692 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.605 -0.430 -1.672 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -6.859 -1.073 -1.672 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -7.847 -0.703 -2.580 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -9.035 -1.323 -2.548 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -7.621 0.289 -3.523 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -6.380 0.915 -3.567 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -5.380 0.551 -2.658 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.004 -1.224 0.716 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -4.594 -2.418 1.333 0.00 0.00 +0.043 A ATOM 38 C LIG 1 -5.041 -2.739 2.611 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -4.639 -3.883 3.180 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -5.897 -1.894 3.305 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -6.316 -0.706 2.712 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -5.872 -0.373 1.428 0.00 0.00 +0.006 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6