REMARK Name = BDB017574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.627 0.670 1.086 0.00 0.00 -0.327 N ATOM 2 C LIG 1 2.047 1.636 2.035 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.711 1.099 2.597 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.332 0.865 1.574 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.271 0.515 0.269 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.667 -0.151 0.326 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.781 0.581 0.213 0.00 0.00 +0.072 A ATOM 8 C LIG 1 5.949 -0.482 -0.123 0.00 0.00 +0.137 A ATOM 9 F LIG 1 6.436 -1.582 -0.721 0.00 0.00 -0.205 F ATOM 10 C LIG 1 4.580 -0.451 0.163 0.00 0.00 +0.062 A ATOM 11 C LIG 1 3.981 0.647 0.798 0.00 0.00 +0.033 A ATOM 12 C LIG 1 4.834 1.710 1.136 0.00 0.00 +0.024 A ATOM 13 C LIG 1 6.208 1.684 0.851 0.00 0.00 +0.018 A BRANCH 7 16 ATOM 14 N LIG 1 8.770 -0.455 -0.782 0.00 0.00 -0.312 N ATOM 15 H LIG 1 8.183 -1.266 -0.948 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 8.243 0.601 -0.068 0.00 0.00 +0.247 C ATOM 17 O LIG 1 8.929 1.535 0.337 0.00 0.00 -0.270 OA BRANCH 14 19 ATOM 18 C LIG 1 10.515 -1.567 -2.092 0.00 0.00 +0.024 C ATOM 19 C LIG 1 10.197 -0.590 -0.977 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.290 -0.144 2.051 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -2.567 -0.193 1.238 0.00 0.00 -0.031 A ATOM 22 C LIG 1 -3.290 0.969 0.970 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -4.480 0.908 0.238 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -5.023 -0.313 -0.216 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -6.355 -0.244 -0.894 0.00 0.00 +0.045 A ATOM 26 N LIG 1 -7.090 -1.412 -1.097 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -6.944 -2.079 -0.344 0.00 0.00 +0.146 HD ATOM 28 C LIG 1 -8.488 -1.364 -1.516 0.00 0.00 +0.102 C ATOM 29 C LIG 1 -8.672 -0.256 -2.542 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -8.184 1.079 -1.976 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.870 0.951 -1.249 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -6.207 2.223 -0.870 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -6.654 3.316 -1.203 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -4.248 -1.482 -0.012 0.00 0.00 -0.039 A ATOM 35 C LIG 1 -4.596 -2.837 -0.572 0.00 0.00 +0.044 C ATOM 36 N LIG 1 -5.100 2.120 -0.083 0.00 0.00 -0.322 N ATOM 37 H LIG 1 -4.673 2.997 0.185 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -3.053 -1.407 0.741 0.00 0.00 +0.009 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5