REMARK Name = BDB036041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.666 0.843 0.951 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.162 -0.088 1.892 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.800 -0.450 1.929 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.954 0.154 1.004 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.517 -0.015 0.798 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.811 0.881 -0.315 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.341 1.541 -0.753 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.513 2.355 -1.642 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.449 1.072 0.088 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.783 1.436 0.038 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.124 1.030 -0.840 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.198 0.298 -0.304 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.535 0.407 -0.768 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.749 1.305 -1.827 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -3.703 2.039 -2.384 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.404 1.901 -1.893 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.706 -0.456 -0.088 0.00 0.00 +0.066 C ATOM 18 C LIG 1 -5.589 -2.009 -0.273 0.00 0.00 +0.095 C ATOM 19 C LIG 1 -7.120 -2.071 -0.410 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.587 -2.907 -1.364 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -7.811 -2.348 0.717 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -7.086 -0.582 -0.806 0.00 0.00 +0.095 C BRANCH 17 23 ATOM 23 C LIG 1 -5.830 -0.040 1.440 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -6.376 1.097 1.971 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -7.002 2.193 1.285 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -6.189 1.009 3.317 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -5.554 -0.103 3.600 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.320 -0.761 2.418 0.00 0.00 -0.134 NA ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.273 -1.437 2.937 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.437 -0.854 3.837 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.559 -2.437 2.352 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.248 -2.047 3.663 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.140 1.202 0.937 0.00 0.00 +0.119 C BRANCH 33 41 ATOM 34 C LIG 1 6.637 -0.388 -3.548 0.00 0.00 +0.015 C ATOM 35 C LIG 1 6.367 -0.749 -2.088 0.00 0.00 +0.069 C ATOM 36 C LIG 1 7.590 -1.349 -1.416 0.00 0.00 +0.254 C ATOM 37 F LIG 1 7.984 -2.464 -2.090 0.00 0.00 -0.205 F ATOM 38 F LIG 1 8.632 -0.478 -1.498 0.00 0.00 -0.205 F ATOM 39 C LIG 1 7.355 -1.718 0.041 0.00 0.00 +0.091 C ATOM 40 C LIG 1 6.106 -1.050 0.615 0.00 0.00 +0.090 C ATOM 41 N LIG 1 6.009 0.323 0.153 0.00 0.00 -0.298 NA ATOM 42 C LIG 1 5.898 0.481 -1.298 0.00 0.00 +0.093 C ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 6