REMARK Name = BDB064661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.206 -0.112 -2.311 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.412 0.690 -1.371 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.160 1.468 -1.037 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.406 -0.909 -3.017 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.467 0.766 -0.136 0.00 0.00 +0.241 C ATOM 6 N LIG 1 2.419 -0.166 -1.157 0.00 0.00 -0.286 N ATOM 7 C LIG 1 1.732 0.121 -2.427 0.00 0.00 +0.164 C ATOM 8 C LIG 1 2.387 -0.836 -3.422 0.00 0.00 +0.065 C ATOM 9 C LIG 1 2.690 -2.062 -2.564 0.00 0.00 +0.134 C ATOM 10 C LIG 1 3.114 -1.445 -1.229 0.00 0.00 +0.140 C ATOM 11 O LIG 1 1.813 1.810 -0.234 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 3.711 -2.866 -3.132 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 4.453 -2.292 -3.393 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 3.252 0.424 1.143 0.00 0.00 +0.197 C BRANCH 14 15 ATOM 15 N LIG 1 4.679 0.289 0.894 0.00 0.00 -0.239 N ATOM 16 N LIG 1 5.323 1.090 0.024 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 6.589 0.694 -0.025 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 6.726 -0.365 0.821 0.00 0.00 +0.086 A ATOM 19 C LIG 1 5.525 -0.648 1.420 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 8.046 -1.128 1.062 0.00 0.00 +0.041 C ATOM 21 C LIG 1 8.177 -2.542 0.556 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.940 -1.435 -0.112 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 14 15 BRANCH 14 24 ATOM 23 C LIG 1 3.590 2.772 2.192 0.00 0.00 +0.010 C ATOM 24 C LIG 1 2.924 1.397 2.313 0.00 0.00 +0.016 C ATOM 25 C LIG 1 3.273 0.780 3.673 0.00 0.00 +0.010 C ENDBRANCH 14 24 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 -1.863 0.890 -1.326 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 -2.269 1.849 -2.471 0.00 0.00 +0.231 C ATOM 28 O LIG 1 -1.470 2.362 -3.254 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -3.589 2.188 -2.554 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -4.262 1.966 -1.832 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 -3.843 2.877 -3.249 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 -2.664 -0.427 -1.303 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 -4.005 -0.331 -0.605 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -5.189 -0.577 -1.310 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.430 -0.477 -0.672 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -6.523 -0.141 0.687 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -5.329 0.086 1.389 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -4.086 -0.013 0.756 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 -7.831 -0.035 1.357 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -8.093 -0.732 2.549 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -9.333 -0.630 3.187 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -10.334 0.170 2.643 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -10.096 0.868 1.462 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -8.856 0.766 0.825 0.00 0.00 +0.008 A ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 2 26 TORSDOF 11