REMARK Name = BDB037838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.441 2.276 0.090 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.037 1.247 -0.654 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.504 -0.024 -0.777 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.501 -0.819 -1.396 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.561 -0.058 -1.711 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.841 -0.394 -0.254 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.673 0.886 -0.052 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.212 1.209 -1.372 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.855 2.027 0.596 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.372 2.734 1.472 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.435 -2.268 -1.663 0.00 0.00 +0.269 C ATOM 12 N LIG 1 -2.605 -3.019 -1.647 0.00 0.00 -0.259 N ATOM 13 C LIG 1 -3.951 -2.571 -1.244 0.00 0.00 +0.202 C ATOM 14 C LIG 1 -4.958 -3.655 -1.624 0.00 0.00 +0.205 C ATOM 15 S LIG 1 -4.097 -5.186 -1.414 0.00 0.00 -0.012 S ATOM 16 O LIG 1 -4.434 -6.056 -2.522 0.00 0.00 -0.173 OA ATOM 17 O LIG 1 -4.247 -5.596 -0.035 0.00 0.00 -0.173 OA ATOM 18 C LIG 1 -2.476 -4.471 -1.661 0.00 0.00 +0.276 C ATOM 19 O LIG 1 -0.355 -2.824 -1.868 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -4.026 -2.263 0.203 0.00 0.00 +0.087 C ATOM 21 N LIG 1 -4.090 -2.002 1.332 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 0.617 -1.246 0.992 0.00 0.00 -0.037 A ATOM 23 C LIG 1 1.255 -2.501 1.064 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.103 -3.324 2.180 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.313 -2.900 3.238 0.00 0.00 +0.123 A ATOM 26 F LIG 1 0.167 -3.688 4.311 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -0.325 -1.668 3.200 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -0.170 -0.840 2.086 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.000 2.265 -2.001 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -4.102 2.828 -1.097 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -4.439 4.263 -1.474 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -4.404 4.396 -2.889 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -3.084 4.340 -3.428 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -2.175 3.339 -2.716 0.00 0.00 +0.055 C ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 2.900 0.684 0.722 0.00 0.00 -0.299 N ATOM 36 H LIG 1 3.025 1.295 1.524 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.957 -0.034 0.221 0.00 0.00 +0.245 C ATOM 38 O LIG 1 3.935 -0.572 -0.880 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 5.173 -0.113 1.075 0.00 0.00 +0.037 A ATOM 40 C LIG 1 6.413 -0.302 0.451 0.00 0.00 +0.025 A ATOM 41 C LIG 1 7.592 -0.382 1.210 0.00 0.00 +0.056 A ATOM 42 C LIG 1 7.505 -0.293 2.607 0.00 0.00 +0.012 A ATOM 43 C LIG 1 6.268 -0.124 3.234 0.00 0.00 +0.001 A ATOM 44 C LIG 1 5.103 -0.035 2.471 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 8.927 -0.597 0.539 0.00 0.00 +0.417 C ATOM 46 F LIG 1 9.300 -1.906 0.536 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.940 0.079 1.151 0.00 0.00 -0.166 F ATOM 48 F LIG 1 8.949 -0.196 -0.762 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -1.814 2.986 2.029 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -1.158 3.386 0.714 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 8