REMARK Name = BDB040070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.430 -0.399 0.052 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.782 -0.343 1.311 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.401 -0.093 1.431 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.319 0.076 0.252 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.777 0.335 0.048 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.910 0.409 -1.404 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.681 0.212 -2.038 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.376 0.190 -3.217 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.317 0.008 -0.982 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.675 -0.227 -1.116 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.167 0.620 -2.035 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.327 0.829 -1.266 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.616 1.002 -1.821 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.691 0.976 -3.225 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.558 0.793 -4.016 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.307 0.616 -3.423 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.931 1.196 -0.899 0.00 0.00 +0.080 C ATOM 18 C LIG 1 7.921 2.297 -1.373 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.974 2.885 -0.055 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.831 2.099 0.358 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.624 -0.153 -0.647 0.00 0.00 +0.248 C ATOM 22 F LIG 1 8.910 0.074 -0.236 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.948 -1.037 0.350 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.527 -2.154 0.901 0.00 0.00 -0.318 N ATOM 25 C LIG 1 8.846 -2.671 0.653 0.00 0.00 +0.151 C ATOM 26 C LIG 1 6.610 -2.676 1.759 0.00 0.00 +0.224 A ATOM 27 N LIG 1 5.528 -1.935 1.748 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.744 -0.901 0.873 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.273 -0.045 2.777 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.006 -1.164 3.024 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.597 0.073 3.817 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.134 1.003 2.891 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.915 -0.694 -0.038 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -6.097 -0.438 1.050 0.00 0.00 +0.075 C ATOM 35 N LIG 1 -4.727 0.125 0.881 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 -4.771 1.544 0.463 0.00 0.00 +0.102 C ATOM 37 C LIG 1 -5.744 1.842 -0.691 0.00 0.00 +0.124 C ATOM 38 N LIG 1 -7.111 1.364 -0.385 0.00 0.00 -0.179 NA ATOM 39 C LIG 1 -7.256 0.590 0.869 0.00 0.00 +0.128 C BRANCH 38 40 ATOM 40 S LIG 1 -8.181 1.124 -1.654 0.00 0.00 +0.029 S ATOM 41 O LIG 1 -7.903 2.124 -2.662 0.00 0.00 -0.158 OA ATOM 42 O LIG 1 -9.507 0.962 -1.099 0.00 0.00 -0.158 OA ATOM 43 C LIG 1 -7.671 -0.455 -2.302 0.00 0.00 +0.215 C ENDBRANCH 38 40 BRANCH 34 45 ATOM 44 C LIG 1 -5.390 -2.433 2.513 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -6.244 -1.164 2.425 0.00 0.00 +0.001 C ATOM 46 C LIG 1 -5.937 -0.267 3.631 0.00 0.00 +0.009 C ENDBRANCH 34 45 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9