REMARK Name = BDB040236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.755 -0.629 0.111 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.201 -1.674 -0.670 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.828 -1.721 -0.979 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.030 -0.690 -0.492 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.437 -0.461 -0.653 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.675 0.780 0.071 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.509 1.273 0.633 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.726 2.260 1.311 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.579 0.336 0.268 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.925 0.396 0.583 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.962 1.380 0.149 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.086 0.747 -0.417 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.392 1.292 -0.373 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.527 2.533 0.274 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.435 3.182 0.844 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.165 2.608 0.782 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.664 0.521 -1.001 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.707 1.396 -1.783 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.791 0.291 -2.852 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -6.847 0.714 -4.134 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -7.792 -0.605 -2.696 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.407 -0.191 -2.375 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.261 -0.449 0.050 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.800 0.253 1.250 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -6.244 0.241 2.504 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.062 -0.452 2.941 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -7.036 1.030 3.278 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -8.028 1.496 2.558 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -7.884 1.002 1.285 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 1.241 -2.828 -1.812 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.125 -3.808 -2.137 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.205 -3.448 -1.180 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.730 -2.369 -2.987 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.240 -0.610 0.402 0.00 0.00 +0.117 C BRANCH 34 35 ATOM 35 N LIG 1 5.988 -0.239 -0.802 0.00 0.00 -0.305 NA ATOM 36 H LIG 1 5.593 0.630 -1.160 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 7.446 -0.063 -0.544 0.00 0.00 +0.043 C ATOM 38 C LIG 1 8.166 0.927 -1.440 0.00 0.00 +0.026 C ATOM 39 C LIG 1 7.912 1.273 -0.004 0.00 0.00 +0.026 C BRANCH 37 40 ATOM 40 C LIG 1 8.228 -1.307 -0.126 0.00 0.00 +0.181 C BRANCH 40 42 ATOM 41 C LIG 1 8.719 -2.700 1.709 0.00 0.00 +0.194 C ATOM 42 O LIG 1 8.046 -1.526 1.277 0.00 0.00 -0.381 OA ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 10