REMARK Name = BDB064600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.865 -1.790 -0.450 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.175 -2.581 -0.873 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.653 -2.389 -1.749 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.433 -1.963 0.626 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.652 -0.619 -1.415 0.00 0.00 +0.236 C ATOM 6 N LIG 1 -2.470 0.005 -1.074 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.198 -0.628 -1.415 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -0.180 0.497 -1.267 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -0.732 1.302 -0.090 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.254 1.196 -0.259 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.635 -1.661 -2.078 0.00 0.00 -0.274 OA BRANCH 5 12 ATOM 12 C LIG 1 -5.000 -0.055 -0.910 0.00 0.00 +0.156 C ATOM 13 C LIG 1 -5.201 -0.393 0.566 0.00 0.00 +0.038 C BRANCH 12 16 ATOM 14 C LIG 1 -6.330 3.437 -1.577 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -6.333 2.028 -1.047 0.00 0.00 +0.211 C ATOM 16 N LIG 1 -5.135 1.370 -1.212 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -4.540 1.719 -1.952 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -7.327 1.532 -0.531 0.00 0.00 -0.276 OA ENDBRANCH 12 16 ENDBRANCH 5 12 BRANCH 9 19 ATOM 19 O LIG 1 -0.266 2.643 -0.123 0.00 0.00 -0.390 OA ATOM 20 H LIG 1 -0.447 3.015 -1.003 0.00 0.00 +0.210 HD ENDBRANCH 9 19 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 0.695 -3.696 -0.088 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 C LIG 1 1.613 -4.526 -1.001 0.00 0.00 +0.231 C ATOM 23 O LIG 1 2.024 -4.123 -2.088 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 1.981 -5.756 -0.537 0.00 0.00 -0.328 N ATOM 25 H LIG 1 2.504 -6.338 -1.181 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 1.457 -6.228 0.189 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 1.409 -3.278 1.213 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 2.254 -2.025 1.119 0.00 0.00 -0.045 A ATOM 29 C LIG 1 1.874 -0.878 1.826 0.00 0.00 +0.004 A ATOM 30 C LIG 1 2.610 0.305 1.718 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.751 0.378 0.905 0.00 0.00 -0.018 A ATOM 32 C LIG 1 4.139 -0.785 0.220 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.406 -1.972 0.328 0.00 0.00 +0.004 A BRANCH 31 34 ATOM 34 C LIG 1 4.507 1.635 0.769 0.00 0.00 -0.018 A ATOM 35 C LIG 1 5.903 1.665 0.925 0.00 0.00 +0.008 A ATOM 36 C LIG 1 6.619 2.859 0.797 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.950 4.046 0.510 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.567 4.040 0.351 0.00 0.00 +0.001 A ATOM 39 C LIG 1 3.853 2.845 0.480 0.00 0.00 +0.008 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 2 21 TORSDOF 9