REMARK Name = BDB029149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.573 2.097 -0.973 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.086 1.060 -1.705 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.277 0.682 -1.137 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.016 -0.397 -1.751 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.381 -0.935 -2.884 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.127 -0.468 -3.340 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.064 -2.040 -3.544 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.091 -0.790 -1.311 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.500 1.509 -0.004 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.474 0.519 -2.776 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.430 2.386 0.063 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.574 1.505 0.971 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.880 0.334 1.674 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.906 0.324 2.631 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.657 1.486 2.857 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.340 2.659 2.162 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.220 4.123 2.421 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.302 2.671 1.228 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.133 -0.943 3.373 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.840 -2.035 2.909 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.657 -0.834 4.636 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.625 -1.695 5.171 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.496 0.016 5.168 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.715 1.508 3.731 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.021 0.591 3.875 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -1.511 -1.156 -4.575 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -0.241 -0.749 -4.845 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -2.238 -0.918 -5.702 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -1.455 -2.510 -4.434 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.297 2.752 -1.220 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.749 0.887 0.010 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.194 0.729 0.358 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.932 1.909 -0.905 0.00 0.00 +0.237 C ATOM 34 O LIG 1 2.014 2.212 -1.408 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 3.944 -0.968 0.665 0.00 0.00 +0.126 A ATOM 36 N LIG 1 3.508 -1.926 1.508 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.202 -1.940 1.846 0.00 0.00 +0.235 A ATOM 38 F LIG 1 1.814 -2.909 2.692 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.267 -1.034 1.378 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 -0.387 -1.141 1.869 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.703 -0.043 0.498 0.00 0.00 +0.060 A ATOM 42 C LIG 1 3.055 -0.025 0.143 0.00 0.00 +0.068 A BRANCH 35 47 ATOM 43 C LIG 1 7.414 -0.425 -0.479 0.00 0.00 +0.170 C ATOM 44 C LIG 1 7.577 -1.139 0.864 0.00 0.00 +0.213 C ATOM 45 F LIG 1 7.783 -0.221 1.852 0.00 0.00 -0.241 F ATOM 46 C LIG 1 6.217 -1.811 1.081 0.00 0.00 +0.146 C ATOM 47 N LIG 1 5.271 -0.985 0.320 0.00 0.00 -0.310 N ATOM 48 C LIG 1 5.972 0.093 -0.373 0.00 0.00 +0.141 C BRANCH 43 50 ATOM 49 C LIG 1 9.674 0.210 -0.838 0.00 0.00 +0.194 C ATOM 50 O LIG 1 8.327 0.643 -0.718 0.00 0.00 -0.375 OA ENDBRANCH 43 50 ENDBRANCH 35 47 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9