REMARK Name = BDB041161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.229 -1.160 -0.620 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.560 -1.302 -1.245 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.445 -1.385 -1.259 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -1.546 -2.119 -2.434 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -2.768 -2.332 -3.044 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -2.505 -3.101 -4.200 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -1.142 -3.304 -4.223 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -3.928 -1.851 -2.554 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -3.773 -1.160 -1.405 0.00 0.00 +0.169 A ATOM 10 O LIG 1 -0.546 -2.707 -3.153 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.607 -0.900 -0.760 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -4.973 -0.577 -0.828 0.00 0.00 +0.102 A ATOM 13 C LIG 1 -5.173 0.803 -0.760 0.00 0.00 +0.062 A ATOM 14 N LIG 1 -6.298 1.331 -0.208 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 -7.214 0.477 0.261 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -7.125 -0.853 0.246 0.00 0.00 -0.201 NA ATOM 17 C LIG 1 -5.997 -1.352 -0.302 0.00 0.00 +0.229 A BRANCH 13 18 ATOM 18 C LIG 1 -4.148 1.793 -1.290 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.907 1.910 -2.780 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -4.599 3.021 -2.050 0.00 0.00 +0.010 C ENDBRANCH 13 18 BRANCH 17 21 ATOM 21 O LIG 1 -5.830 -2.726 -0.314 0.00 0.00 -0.479 OA ATOM 22 C LIG 1 -6.933 -3.446 0.225 0.00 0.00 +0.279 C ENDBRANCH 17 21 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.166 0.036 0.197 0.00 0.00 +0.138 C BRANCH 23 28 ATOM 24 C LIG 1 3.467 1.184 0.519 0.00 0.00 +0.146 A ATOM 25 C LIG 1 3.914 0.440 1.623 0.00 0.00 +0.107 A ATOM 26 C LIG 1 3.002 -0.404 2.277 0.00 0.00 +0.032 A ATOM 27 C LIG 1 1.684 -0.523 1.823 0.00 0.00 +0.007 A ATOM 28 C LIG 1 1.244 0.202 0.710 0.00 0.00 -0.027 A ATOM 29 C LIG 1 2.151 1.044 0.055 0.00 0.00 +0.053 A BRANCH 25 30 ATOM 30 N LIG 1 5.248 0.562 2.113 0.00 0.00 -0.233 N ATOM 31 C LIG 1 6.033 -0.380 2.776 0.00 0.00 +0.043 A ATOM 32 C LIG 1 5.724 -1.828 2.909 0.00 0.00 +0.066 C ATOM 33 C LIG 1 7.169 0.283 3.190 0.00 0.00 +0.057 A ATOM 34 C LIG 1 7.050 1.602 2.701 0.00 0.00 +0.166 A ATOM 35 N LIG 1 5.896 1.755 2.033 0.00 0.00 -0.162 NA BRANCH 34 36 ATOM 36 C LIG 1 8.055 2.710 2.852 0.00 0.00 +0.436 C ATOM 37 F LIG 1 8.763 2.925 1.710 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.973 2.427 3.820 0.00 0.00 -0.164 F ATOM 39 F LIG 1 7.490 3.897 3.200 0.00 0.00 -0.164 F ENDBRANCH 34 36 ENDBRANCH 25 30 BRANCH 24 41 ATOM 40 C LIG 1 4.072 3.334 -0.056 0.00 0.00 +0.277 C ATOM 41 O LIG 1 4.325 1.939 -0.239 0.00 0.00 -0.493 OA ENDBRANCH 24 41 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 9