REMARK Name = BDB053850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.187 1.430 1.567 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.171 0.438 1.712 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.925 -0.612 2.307 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.558 0.736 1.129 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.404 -0.510 0.748 0.00 0.00 +0.104 C ATOM 6 C LIG 1 5.885 -0.097 0.487 0.00 0.00 +0.055 C ATOM 7 C LIG 1 6.066 1.411 0.336 0.00 0.00 +0.084 C ATOM 8 N LIG 1 5.568 2.171 1.482 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 6.297 2.252 2.192 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 4.369 1.589 2.107 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 3.757 -1.228 -0.447 0.00 0.00 -0.012 A ATOM 12 C LIG 1 2.888 -2.319 -0.242 0.00 0.00 +0.047 A ATOM 13 C LIG 1 2.276 -2.956 -1.319 0.00 0.00 +0.159 A ATOM 14 F LIG 1 1.464 -3.997 -1.091 0.00 0.00 -0.202 F ATOM 15 C LIG 1 2.499 -2.514 -2.613 0.00 0.00 +0.158 A ATOM 16 F LIG 1 1.905 -3.124 -3.647 0.00 0.00 -0.202 F ATOM 17 C LIG 1 3.331 -1.427 -2.847 0.00 0.00 +0.041 A ATOM 18 C LIG 1 3.952 -0.785 -1.770 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 4.516 -1.419 1.856 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 4.830 -2.273 1.515 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 1.402 2.707 0.920 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.509 2.811 -0.582 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.347 3.434 0.122 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.100 1.217 2.241 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 -2.019 -0.688 -0.485 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.310 -0.187 -0.279 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -3.569 0.747 0.725 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -2.520 1.192 1.531 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -1.210 0.717 1.337 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -0.979 -0.243 0.340 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 -1.763 -1.711 -1.564 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -1.804 -3.138 -1.012 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -1.619 -4.177 -2.117 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 -3.858 -4.706 -2.723 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -2.636 -4.096 -3.116 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 -4.876 1.141 0.812 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.207 2.095 1.827 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 -6.703 2.410 1.743 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 -7.012 3.423 0.778 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -6.857 2.988 -0.567 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 14