REMARK Name = BDB038346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.737 -3.040 0.323 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.465 -2.619 0.264 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.177 -1.453 -0.346 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.169 -0.717 -0.987 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.490 -1.164 -0.953 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.776 -2.343 -0.270 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.153 -0.982 -0.310 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.221 -1.661 0.272 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.309 -2.757 0.793 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.389 -0.777 0.151 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.687 -1.003 0.573 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.639 0.002 0.352 0.00 0.00 -0.021 A ATOM 13 C LIG 1 4.247 1.190 -0.313 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.921 1.406 -0.741 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.999 0.395 -0.488 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.539 0.327 -0.803 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.515 2.687 -1.418 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.801 3.503 -0.597 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.564 3.426 -1.869 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.721 2.470 -2.505 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.073 -0.230 0.775 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 6.720 1.016 1.028 0.00 0.00 -0.373 OA BRANCH 22 23 ATOM 23 C LIG 1 8.005 0.884 1.641 0.00 0.00 +0.113 C ATOM 24 C LIG 1 8.396 2.267 2.151 0.00 0.00 +0.037 C ATOM 25 C LIG 1 9.043 0.376 0.646 0.00 0.00 +0.037 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 26 ATOM 26 C LIG 1 -4.552 -0.406 -1.619 0.00 0.00 +0.079 A ATOM 27 N LIG 1 -5.364 -0.932 -2.605 0.00 0.00 -0.266 N ATOM 28 C LIG 1 -5.289 -2.246 -3.207 0.00 0.00 +0.173 C ATOM 29 N LIG 1 -6.304 -0.075 -3.048 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -6.059 1.042 -2.366 0.00 0.00 +0.146 A ATOM 31 C LIG 1 -4.979 0.909 -1.476 0.00 0.00 +0.064 A BRANCH 31 32 ATOM 32 C LIG 1 -4.370 1.980 -0.513 0.00 0.00 +0.167 A ATOM 33 N LIG 1 -4.766 3.280 -0.318 0.00 0.00 -0.316 N ATOM 34 C LIG 1 -5.861 3.985 -0.924 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -3.902 3.812 0.592 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -3.025 2.906 0.948 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -3.326 1.756 0.263 0.00 0.00 -0.129 NA ENDBRANCH 31 32 ENDBRANCH 5 26 BRANCH 1 38 ATOM 38 N LIG 1 -2.934 -4.244 0.999 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -1.987 -4.509 1.282 0.00 0.00 +0.147 HD BRANCH 38 41 ATOM 40 C LIG 1 -3.228 -3.401 3.309 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -3.830 -4.185 2.152 0.00 0.00 +0.099 C ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 9