REMARK Name = BDB001224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.216 2.002 0.873 0.00 0.00 +0.253 C ATOM 2 N LIG 1 -0.010 1.419 0.627 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -0.040 0.570 0.080 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.298 3.177 1.224 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 1.529 -1.226 1.293 0.00 0.00 +0.067 C ATOM 6 C LIG 1 2.521 -0.230 0.804 0.00 0.00 +0.058 A ATOM 7 C LIG 1 2.360 1.139 0.655 0.00 0.00 +0.097 A ATOM 8 S LIG 1 3.845 1.834 0.154 0.00 0.00 -0.062 S ATOM 9 C LIG 1 4.587 0.283 0.122 0.00 0.00 +0.109 A ATOM 10 N LIG 1 3.783 -0.702 0.473 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 6.002 0.089 -0.265 0.00 0.00 +0.008 A ATOM 12 C LIG 1 6.873 1.144 -0.592 0.00 0.00 +0.023 A ATOM 13 C LIG 1 8.214 0.907 -0.955 0.00 0.00 +0.055 A ATOM 14 C LIG 1 8.691 -0.410 -0.980 0.00 0.00 +0.012 A ATOM 15 C LIG 1 7.845 -1.468 -0.659 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.516 -1.218 -0.309 0.00 0.00 +0.010 A BRANCH 13 17 ATOM 17 C LIG 1 9.117 2.068 -1.294 0.00 0.00 +0.417 C ATOM 18 F LIG 1 10.306 1.692 -1.842 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.551 2.926 -2.187 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.430 2.818 -0.201 0.00 0.00 -0.166 F ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.222 2.200 0.702 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 -2.432 1.310 0.614 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -3.242 1.308 -0.528 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -4.362 0.469 -0.614 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -4.684 -0.385 0.437 0.00 0.00 +0.122 A ATOM 26 C LIG 1 -3.870 -0.389 1.574 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -2.756 0.449 1.667 0.00 0.00 +0.009 A BRANCH 25 28 ATOM 28 O LIG 1 -5.730 -1.256 0.508 0.00 0.00 -0.475 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.710 -1.376 -0.525 0.00 0.00 +0.200 C ATOM 30 C LIG 1 -7.575 -2.581 -0.105 0.00 0.00 +0.067 C ATOM 31 C LIG 1 -7.629 -0.144 -0.545 0.00 0.00 +0.067 C BRANCH 29 32 ATOM 32 C LIG 1 -6.181 -1.709 -1.933 0.00 0.00 +0.348 C ATOM 33 O LIG 1 -6.510 -1.172 -2.980 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 -5.264 -2.701 -1.948 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 -5.008 -2.788 -2.889 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9