REMARK Name = BDB040096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.887 0.596 -0.201 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.363 0.650 -1.516 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.986 0.813 -1.761 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.153 0.936 -0.653 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.327 1.131 -0.584 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.597 1.216 0.845 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.425 1.062 1.593 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.231 1.053 2.794 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.674 0.892 0.635 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.022 0.723 0.893 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.903 1.455 1.357 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.010 1.536 0.492 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.322 1.787 0.952 0.00 0.00 -0.033 A ATOM 14 C LIG 1 5.497 1.959 2.332 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.420 1.881 3.210 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.135 1.631 2.725 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.505 1.851 -0.018 0.00 0.00 +0.067 C ATOM 18 C LIG 1 7.346 3.126 -0.041 0.00 0.00 +0.019 C ATOM 19 C LIG 1 6.402 2.854 -1.171 0.00 0.00 +0.019 C BRANCH 17 20 ATOM 20 C LIG 1 7.208 0.510 -0.277 0.00 0.00 +0.316 C ATOM 21 F LIG 1 6.256 -0.382 -0.700 0.00 0.00 -0.196 F ATOM 22 F LIG 1 8.040 0.646 -1.359 0.00 0.00 -0.196 F BRANCH 20 23 ATOM 23 C LIG 1 7.994 -0.061 0.860 0.00 0.00 +0.203 A ATOM 24 N LIG 1 8.377 -1.377 0.945 0.00 0.00 -0.316 N ATOM 25 C LIG 1 8.111 -2.430 0.002 0.00 0.00 +0.152 C ATOM 26 C LIG 1 9.090 -1.493 2.099 0.00 0.00 +0.225 A ATOM 27 N LIG 1 9.155 -0.326 2.694 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 8.479 0.578 1.911 0.00 0.00 -0.128 NA ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -0.443 0.890 -3.162 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.134 2.164 -3.521 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.296 0.424 -4.112 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.709 0.177 -3.313 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.379 0.421 0.022 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -6.412 -0.815 -0.511 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.917 -0.809 -0.591 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.379 -2.022 0.062 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -4.822 -2.241 1.533 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -6.133 -1.643 1.852 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -6.750 -2.301 2.998 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -6.997 -1.674 0.664 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 -6.500 -0.365 -3.034 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.003 -1.255 -1.887 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -8.537 -1.229 -1.888 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8