REMARK Name = BDB021751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.052 -0.326 0.752 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.783 0.802 0.367 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -4.038 0.897 0.930 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -4.116 0.509 1.857 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.324 1.653 -0.391 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -5.069 1.780 0.545 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -6.141 1.948 1.433 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -7.225 2.788 1.115 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.217 3.466 -0.109 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.158 3.285 -0.991 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -6.172 3.926 -2.167 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.091 2.448 -0.679 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -8.356 2.984 2.092 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -8.124 4.014 2.950 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -8.576 1.889 2.873 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.545 3.255 1.488 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 1.961 -0.291 -0.640 0.00 0.00 -0.302 NA ATOM 18 C LIG 1 1.458 0.950 -0.046 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.268 0.644 0.870 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.647 -0.457 0.299 0.00 0.00 +0.080 C ATOM 21 C LIG 1 -0.484 -0.574 -1.220 0.00 0.00 +0.038 C ATOM 22 C LIG 1 0.979 -0.857 -1.587 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 3.268 -0.134 -1.298 0.00 0.00 +0.085 C BRANCH 23 24 ATOM 24 C LIG 1 4.416 0.055 -0.294 0.00 0.00 +0.023 C BRANCH 24 26 ATOM 25 C LIG 1 6.041 1.128 -1.959 0.00 0.00 +0.012 C ATOM 26 C LIG 1 5.809 -0.011 -0.959 0.00 0.00 +0.017 C BRANCH 26 27 ATOM 27 C LIG 1 6.907 -0.035 0.095 0.00 0.00 -0.044 A ATOM 28 C LIG 1 7.723 -1.169 0.225 0.00 0.00 +0.004 A ATOM 29 C LIG 1 8.736 -1.213 1.186 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.945 -0.125 2.030 0.00 0.00 +0.000 A ATOM 31 C LIG 1 8.142 1.007 1.914 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.129 1.052 0.953 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 33 ATOM 33 C LIG 1 -2.652 -1.537 1.330 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -2.947 -2.603 0.300 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.959 -2.417 -0.654 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.226 -3.401 -1.606 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.486 -4.582 -1.616 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.478 -4.779 -0.674 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.209 -3.796 0.279 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 9