REMARK Name = BDB045058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.781 -0.770 -0.794 0.00 0.00 +0.037 A ATOM 2 C LIG 1 3.314 -1.992 -1.283 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.944 -2.167 -1.374 0.00 0.00 +0.043 A ATOM 4 N LIG 1 1.285 -3.305 -1.823 0.00 0.00 -0.281 N ATOM 5 H LIG 1 1.730 -4.152 -2.143 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 -0.090 -3.146 -1.776 0.00 0.00 +0.249 C ATOM 7 C LIG 1 -0.318 -1.749 -1.248 0.00 0.00 +0.048 C ATOM 8 C LIG 1 -1.452 -1.063 -1.022 0.00 0.00 +0.039 C ATOM 9 O LIG 1 -0.920 -3.978 -2.092 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.024 -1.184 -1.004 0.00 0.00 +0.008 A ATOM 11 C LIG 1 1.473 0.030 -0.516 0.00 0.00 +0.012 A ATOM 12 C LIG 1 2.857 0.231 -0.413 0.00 0.00 +0.024 A ENDROOT BRANCH 1 17 ATOM 13 C LIG 1 7.728 0.599 -0.132 0.00 0.00 +0.254 C ATOM 14 N LIG 1 7.458 -0.650 -0.665 0.00 0.00 -0.236 N ATOM 15 H LIG 1 8.228 -1.267 -0.892 0.00 0.00 +0.159 HD ATOM 16 C LIG 1 6.235 -1.237 -0.926 0.00 0.00 +0.310 C ATOM 17 N LIG 1 5.144 -0.457 -0.645 0.00 0.00 -0.269 N ATOM 18 H LIG 1 5.369 0.468 -0.279 0.00 0.00 +0.156 HD ATOM 19 O LIG 1 6.223 -2.380 -1.373 0.00 0.00 -0.252 OA ATOM 20 O LIG 1 6.844 1.400 0.169 0.00 0.00 -0.270 OA BRANCH 13 25 ATOM 21 C LIG 1 11.827 1.761 0.508 0.00 0.00 +0.123 A ATOM 22 C LIG 1 11.538 0.506 -0.033 0.00 0.00 +0.084 A ATOM 23 C LIG 1 10.216 0.118 -0.244 0.00 0.00 +0.139 A ATOM 24 F LIG 1 9.991 -1.100 -0.763 0.00 0.00 -0.205 F ATOM 25 C LIG 1 9.156 0.969 0.075 0.00 0.00 +0.072 A ATOM 26 C LIG 1 9.450 2.229 0.617 0.00 0.00 +0.019 A ATOM 27 C LIG 1 10.777 2.623 0.834 0.00 0.00 +0.046 A BRANCH 21 29 ATOM 28 C LIG 1 13.509 3.272 1.250 0.00 0.00 +0.277 C ATOM 29 O LIG 1 13.158 2.022 0.666 0.00 0.00 -0.495 OA ENDBRANCH 21 29 ENDBRANCH 13 25 ENDBRANCH 1 17 BRANCH 8 30 ATOM 30 C LIG 1 -2.808 -1.457 -1.212 0.00 0.00 +0.044 A ATOM 31 C LIG 1 -3.991 -0.722 -1.146 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -4.094 0.752 -0.930 0.00 0.00 +0.047 C ATOM 33 C LIG 1 -5.090 -1.637 -1.351 0.00 0.00 +0.060 A ATOM 34 C LIG 1 -4.519 -2.878 -1.597 0.00 0.00 +0.026 A ATOM 35 C LIG 1 -5.146 -4.193 -1.902 0.00 0.00 +0.064 C ATOM 36 N LIG 1 -3.158 -2.747 -1.517 0.00 0.00 -0.358 N ATOM 37 H LIG 1 -2.506 -3.508 -1.681 0.00 0.00 +0.166 HD BRANCH 33 38 ATOM 38 C LIG 1 -6.538 -1.391 -1.343 0.00 0.00 +0.246 C ATOM 39 N LIG 1 -6.938 -0.373 -0.512 0.00 0.00 -0.310 N ATOM 40 H LIG 1 -6.289 -0.057 0.199 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 -7.337 -2.068 -1.987 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -8.335 -0.118 -0.231 0.00 0.00 +0.120 C BRANCH 42 43 ATOM 43 C LIG 1 -8.513 1.238 0.475 0.00 0.00 +0.103 C BRANCH 43 44 ATOM 44 N LIG 1 -7.586 1.407 1.621 0.00 0.00 -0.301 NA ATOM 45 C LIG 1 -7.997 0.613 2.795 0.00 0.00 +0.084 C ATOM 46 C LIG 1 -8.996 1.468 3.569 0.00 0.00 +0.017 C ATOM 47 C LIG 1 -8.795 2.889 3.055 0.00 0.00 +0.017 C ATOM 48 C LIG 1 -7.601 2.796 2.117 0.00 0.00 +0.084 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 33 38 ENDBRANCH 8 30 TORSDOF 8