REMARK Name = BDB021039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.095 5.516 0.739 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -4.744 4.133 0.521 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -4.916 3.518 1.302 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.588 3.835 -0.159 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.327 2.476 -0.276 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.095 2.139 -0.985 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.770 0.691 -0.862 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.630 -0.237 -0.315 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.020 -1.470 -0.350 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -0.821 -1.358 -0.890 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.913 0.139 0.243 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.654 -0.037 -1.213 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.390 1.468 -0.330 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -2.849 4.702 -0.613 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.560 0.482 -1.817 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.829 0.305 -1.200 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.977 0.839 -1.822 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.233 0.680 -1.215 0.00 0.00 +0.037 A ATOM 19 C LIG 1 4.335 0.001 -0.005 0.00 0.00 +0.075 A ATOM 20 N LIG 1 3.256 -0.516 0.619 0.00 0.00 -0.254 NA ATOM 21 C LIG 1 2.851 1.525 -3.041 0.00 0.00 +0.008 A ATOM 22 C LIG 1 1.607 1.684 -3.648 0.00 0.00 +0.001 A ATOM 23 C LIG 1 2.050 -0.361 0.016 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.468 1.163 -3.041 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.610 -0.193 0.673 0.00 0.00 +0.041 A ATOM 26 C LIG 1 5.894 -0.592 2.013 0.00 0.00 +0.069 A ATOM 27 C LIG 1 4.937 -0.911 3.103 0.00 0.00 +0.068 C ATOM 28 N LIG 1 7.213 -0.660 2.247 0.00 0.00 -0.176 NA ATOM 29 N LIG 1 7.768 -0.328 1.073 0.00 0.00 -0.274 N ATOM 30 C LIG 1 9.205 -0.311 0.951 0.00 0.00 +0.172 C ATOM 31 C LIG 1 6.859 -0.037 0.100 0.00 0.00 +0.118 A ENDBRANCH 19 25 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -2.577 -2.783 0.127 0.00 0.00 +0.059 C ATOM 33 C LIG 1 -3.682 -3.322 -0.785 0.00 0.00 +0.039 C ATOM 34 C LIG 1 -4.205 -4.647 -0.249 0.00 0.00 +0.160 C ATOM 35 O LIG 1 -4.633 -4.505 1.106 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -3.555 -4.153 1.975 0.00 0.00 +0.160 C ATOM 37 C LIG 1 -3.003 -2.785 1.597 0.00 0.00 +0.039 C ENDBRANCH 9 32 TORSDOF 3