REMARK Name = BDB030947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.460 0.021 0.951 0.00 0.00 +0.050 A ATOM 2 C LIG 1 4.282 1.429 0.892 0.00 0.00 +0.100 A ATOM 3 C LIG 1 3.079 1.900 0.307 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.090 1.059 -0.199 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.041 1.882 -0.716 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.398 3.193 -0.478 0.00 0.00 +0.093 A ATOM 7 C LIG 1 2.292 -0.328 -0.125 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.628 3.194 0.122 0.00 0.00 -0.360 N ATOM 9 H LIG 1 3.124 4.025 0.422 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.469 -0.828 0.446 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.216 1.484 -1.326 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.576 1.839 -2.605 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -1.805 1.366 -3.001 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.606 0.608 -2.228 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.170 0.315 -0.998 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -0.989 0.716 -0.525 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.259 2.658 -3.516 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.202 2.650 -4.803 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.552 2.243 -3.604 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.301 3.973 -3.166 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -2.933 -0.446 -0.137 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.331 -0.769 0.610 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.855 -1.415 -0.726 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.259 -0.792 -0.951 0.00 0.00 +0.106 C ATOM 25 N LIG 1 -5.997 -0.520 0.301 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 -7.298 0.078 0.012 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -6.144 -1.733 1.109 0.00 0.00 +0.084 C ATOM 28 C LIG 1 -4.781 -2.334 1.453 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -3.970 -2.639 0.196 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 6.039 -1.799 1.665 0.00 0.00 +0.404 C ATOM 31 N LIG 1 5.637 -0.498 1.538 0.00 0.00 -0.251 N ATOM 32 H LIG 1 6.298 0.141 1.965 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 5.478 -2.809 1.272 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 7.779 -3.102 2.537 0.00 0.00 +0.282 C ATOM 35 O LIG 1 7.228 -1.800 2.328 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 5.342 2.387 1.361 0.00 0.00 +0.421 C ATOM 37 F LIG 1 6.279 2.634 0.404 0.00 0.00 -0.166 F ATOM 38 F LIG 1 4.847 3.611 1.711 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.036 1.947 2.450 0.00 0.00 -0.166 F ENDBRANCH 2 36 TORSDOF 7