REMARK Name = BDB010225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.766 -1.026 0.532 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.595 -0.892 -0.194 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.459 -1.007 0.688 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.159 -1.186 1.915 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.495 -1.368 3.073 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 1.824 -1.379 2.900 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.512 -1.208 1.756 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.850 -0.989 0.605 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.515 -1.150 1.813 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.616 -1.592 4.131 0.00 0.00 +0.220 A ATOM 11 N LIG 1 1.976 -1.779 5.298 0.00 0.00 -0.269 N ATOM 12 H LIG 1 0.981 -1.793 5.450 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 2.917 -1.943 6.236 0.00 0.00 +0.440 A ATOM 14 O LIG 1 2.720 -2.136 7.425 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.149 -1.856 5.636 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.905 -1.623 4.243 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 18 ATOM 17 C LIG 1 -4.041 -0.236 0.700 0.00 0.00 +0.102 C ATOM 18 N LIG 1 -2.989 -0.968 -0.067 0.00 0.00 -0.296 N ATOM 19 C LIG 1 -3.457 -2.232 -0.676 0.00 0.00 +0.108 C ATOM 20 C LIG 1 -4.085 -3.164 0.355 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -5.236 -2.485 1.083 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -4.794 -1.153 1.679 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 C LIG 1 -4.968 0.559 -0.254 0.00 0.00 +0.181 C BRANCH 23 25 ATOM 24 C LIG 1 -6.697 0.480 -1.855 0.00 0.00 +0.194 C ATOM 25 O LIG 1 -5.873 -0.276 -0.979 0.00 0.00 -0.381 OA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 18 BRANCH 8 26 ATOM 26 N LIG 1 2.532 -0.766 -0.582 0.00 0.00 -0.324 N ATOM 27 H LIG 1 2.050 -0.076 -1.145 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 3.986 -0.539 -0.605 0.00 0.00 +0.072 C ATOM 29 C LIG 1 4.765 -1.801 -0.234 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 4.441 0.668 0.230 0.00 0.00 +0.009 C ATOM 31 C LIG 1 3.810 2.049 -0.115 0.00 0.00 +0.005 C ATOM 32 C LIG 1 5.024 2.322 -1.020 0.00 0.00 +0.001 C ATOM 33 C LIG 1 5.805 1.298 -0.175 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 -0.515 -0.685 -1.633 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -0.144 0.731 -2.024 0.00 0.00 -0.028 A ATOM 36 C LIG 1 0.688 0.939 -3.136 0.00 0.00 +0.006 A ATOM 37 C LIG 1 1.047 2.230 -3.530 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.571 3.346 -2.828 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -0.293 3.143 -1.744 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.651 1.851 -1.350 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 0.944 4.743 -3.264 0.00 0.00 +0.417 C ATOM 42 F LIG 1 0.094 5.234 -4.207 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.933 5.643 -2.242 0.00 0.00 -0.166 F ATOM 44 F LIG 1 2.191 4.814 -3.809 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10