REMARK Name = BDB040356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.273 0.959 -0.556 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.429 -0.080 -0.118 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.851 0.173 0.374 0.00 0.00 +0.130 A ATOM 4 N LIG 1 1.348 1.427 0.437 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 0.580 2.441 0.013 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.711 2.247 -0.465 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.690 -0.863 0.827 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.415 -2.222 0.886 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.420 -2.849 0.573 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.614 -2.867 1.439 0.00 0.00 +0.042 A ATOM 11 C LIG 1 2.837 -4.207 1.692 0.00 0.00 +0.013 A ATOM 12 C LIG 1 4.075 -4.564 2.226 0.00 0.00 +0.001 A ATOM 13 C LIG 1 5.050 -3.583 2.493 0.00 0.00 +0.013 A ATOM 14 C LIG 1 4.809 -2.221 2.231 0.00 0.00 +0.060 A ATOM 15 C LIG 1 3.567 -1.885 1.698 0.00 0.00 -0.006 A ATOM 16 C LIG 1 3.021 -0.544 1.319 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.843 -1.165 2.518 0.00 0.00 +0.418 C ATOM 18 F LIG 1 7.020 -1.663 2.983 0.00 0.00 -0.166 F ATOM 19 F LIG 1 6.152 -0.434 1.412 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.417 -0.269 3.450 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 -2.811 0.730 -1.145 0.00 0.00 +0.049 C ATOM 22 C LIG 1 -3.087 1.455 -2.497 0.00 0.00 +0.174 C ATOM 23 O LIG 1 -3.694 2.576 -1.795 0.00 0.00 -0.378 OA ATOM 24 C LIG 1 -3.867 1.746 -0.613 0.00 0.00 +0.174 C BRANCH 21 25 ATOM 25 C LIG 1 -3.201 -0.757 -1.069 0.00 0.00 +0.092 C BRANCH 25 28 ATOM 26 C LIG 1 -4.368 -3.581 -0.726 0.00 0.00 +0.151 C ATOM 27 N LIG 1 -5.042 -2.465 -1.334 0.00 0.00 -0.320 N ATOM 28 C LIG 1 -4.559 -1.190 -1.508 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -5.486 -0.484 -2.119 0.00 0.00 -0.135 NA ATOM 30 N LIG 1 -6.577 -1.288 -2.337 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 -6.296 -2.476 -1.858 0.00 0.00 +0.224 A ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 N LIG 1 1.150 3.711 0.122 0.00 0.00 -0.320 N ATOM 33 H LIG 1 2.088 3.528 0.483 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 1.247 4.418 -1.172 0.00 0.00 +0.198 C BRANCH 34 35 ATOM 35 C LIG 1 2.015 5.736 -1.011 0.00 0.00 +0.228 C ATOM 36 O LIG 1 2.407 6.411 -1.956 0.00 0.00 -0.274 OA ATOM 37 N LIG 1 2.237 6.134 0.279 0.00 0.00 -0.328 N ATOM 38 H LIG 1 2.608 7.064 0.421 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 1.666 5.717 1.008 0.00 0.00 +0.145 HD ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 8