REMARK Name = BDB040006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.865 -0.781 0.903 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.121 -0.219 -0.141 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.380 0.691 -0.908 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.155 -0.943 -0.194 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.222 -0.755 -1.054 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.343 -1.585 -0.905 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.351 -2.572 0.109 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.257 -2.748 0.979 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.159 -1.911 0.802 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.129 -1.853 1.559 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.207 0.951 1.017 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -2.905 0.578 0.627 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -2.176 -0.408 1.309 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.789 -1.026 2.408 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.078 -0.667 2.813 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.783 0.314 2.123 0.00 0.00 +0.007 A BRANCH 11 17 ATOM 17 C LIG 1 -4.997 2.010 0.252 0.00 0.00 +0.172 C ATOM 18 F LIG 1 -6.192 2.294 0.882 0.00 0.00 -0.234 F ATOM 19 C LIG 1 -4.229 3.339 0.249 0.00 0.00 +0.056 C BRANCH 17 20 ATOM 20 C LIG 1 -5.327 1.582 -1.201 0.00 0.00 +0.274 C ATOM 21 F LIG 1 -5.885 2.647 -1.861 0.00 0.00 -0.233 F BRANCH 20 24 ATOM 22 C LIG 1 -8.447 1.662 -1.323 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -7.622 0.484 -1.304 0.00 0.00 -0.318 N ATOM 24 C LIG 1 -6.253 0.411 -1.262 0.00 0.00 +0.171 A ATOM 25 N LIG 1 -5.904 -0.862 -1.302 0.00 0.00 -0.132 NA ATOM 26 N LIG 1 -7.047 -1.622 -1.350 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -8.069 -0.800 -1.351 0.00 0.00 +0.224 A ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 2.267 -3.793 2.062 0.00 0.00 +0.418 C ATOM 29 F LIG 1 3.415 -4.521 2.112 0.00 0.00 -0.166 F ATOM 30 F LIG 1 2.110 -3.251 3.301 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.255 -4.692 1.920 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 4.539 -1.410 -1.819 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 5.224 -0.137 -1.605 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 5.900 -0.054 -0.300 0.00 0.00 +0.091 C ATOM 35 C LIG 1 6.940 1.016 -0.544 0.00 0.00 -0.015 C ATOM 36 C LIG 1 8.174 1.094 0.328 0.00 0.00 +0.009 C ATOM 37 C LIG 1 7.120 2.155 0.437 0.00 0.00 +0.009 C ATOM 38 C LIG 1 7.030 1.280 -2.020 0.00 0.00 +0.023 C ATOM 39 C LIG 1 6.263 0.105 -2.613 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7