REMARK Name = BDB040959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.118 1.333 -1.667 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.815 0.189 -1.244 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.449 -1.111 -1.526 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.608 -1.880 -1.268 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.595 -1.121 -0.777 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.849 -3.323 -1.524 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.152 -1.455 -2.163 0.00 0.00 +0.092 C ATOM 8 C LIG 1 0.815 -0.246 -2.139 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.004 0.080 -0.526 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.117 1.123 -2.304 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.719 2.025 -2.900 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.572 0.943 0.448 0.00 0.00 +0.067 A ATOM 13 C LIG 1 -4.945 0.868 0.725 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -5.508 1.702 1.693 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.702 2.591 2.404 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.330 2.637 2.160 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.762 1.808 1.190 0.00 0.00 +0.028 A ENDBRANCH 9 12 BRANCH 7 18 ATOM 18 C LIG 1 0.490 -2.723 -1.656 0.00 0.00 +0.019 A ATOM 19 S LIG 1 1.323 -3.775 -2.735 0.00 0.00 -0.080 S ATOM 20 C LIG 1 1.687 -4.816 -1.424 0.00 0.00 +0.156 A ATOM 21 N LIG 1 1.242 -4.440 -0.247 0.00 0.00 -0.255 NA ATOM 22 C LIG 1 0.558 -3.246 -0.376 0.00 0.00 +0.122 A ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 N LIG 1 1.836 -0.149 -1.081 0.00 0.00 -0.299 N ATOM 24 H LIG 1 2.728 0.223 -1.380 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.552 -0.085 0.263 0.00 0.00 +0.245 C ATOM 26 O LIG 1 0.425 -0.143 0.734 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 2.720 0.100 1.166 0.00 0.00 +0.037 A ATOM 28 C LIG 1 3.983 -0.421 0.853 0.00 0.00 +0.025 A ATOM 29 C LIG 1 5.064 -0.245 1.734 0.00 0.00 +0.056 A ATOM 30 C LIG 1 4.861 0.468 2.926 0.00 0.00 +0.012 A ATOM 31 C LIG 1 3.600 0.972 3.247 0.00 0.00 +0.001 A ATOM 32 C LIG 1 2.530 0.783 2.373 0.00 0.00 +0.013 A BRANCH 29 33 ATOM 33 C LIG 1 6.431 -0.786 1.389 0.00 0.00 +0.417 C ATOM 34 F LIG 1 6.382 -1.890 0.594 0.00 0.00 -0.166 F ATOM 35 F LIG 1 7.158 -1.145 2.483 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.187 0.124 0.716 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 25 27 ENDBRANCH 8 23 BRANCH 1 38 ATOM 37 C LIG 1 -1.013 3.779 -1.117 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.742 2.650 -1.836 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 6