REMARK Name = BDB064596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.447 -0.206 -0.815 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.687 -1.301 -0.473 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.129 -2.202 -0.299 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.976 0.928 -0.858 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.494 1.304 -0.336 0.00 0.00 +0.240 C ATOM 6 N LIG 1 -3.740 0.654 -1.301 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.909 -0.541 -1.181 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.948 -1.146 -2.583 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -2.964 0.091 -3.481 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.831 1.076 -2.694 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -5.174 2.292 -0.669 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 -4.566 0.770 1.152 0.00 0.00 +0.111 C ATOM 13 C LIG 1 -4.433 1.940 2.216 0.00 0.00 +0.035 C ATOM 14 C LIG 1 -3.739 0.939 3.151 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -3.330 0.161 1.889 0.00 0.00 +0.035 C BRANCH 12 18 ATOM 16 C LIG 1 -7.521 -1.709 1.196 0.00 0.00 +0.109 C ATOM 17 C LIG 1 -6.095 -1.262 1.015 0.00 0.00 +0.211 C ATOM 18 N LIG 1 -5.866 0.039 1.401 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -6.688 0.618 1.543 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -5.237 -2.006 0.555 0.00 0.00 -0.276 OA ENDBRANCH 12 18 ENDBRANCH 5 12 BRANCH 9 21 ATOM 21 O LIG 1 -3.518 -0.217 -4.750 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 -2.934 -0.868 -5.176 0.00 0.00 +0.210 HD ENDBRANCH 9 21 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 0.702 -1.162 -0.029 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 C LIG 1 1.031 -2.423 0.789 0.00 0.00 +0.231 C ATOM 25 O LIG 1 0.340 -3.440 0.750 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 2.139 -2.370 1.580 0.00 0.00 -0.328 N ATOM 27 H LIG 1 2.393 -3.201 2.099 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 2.791 -1.594 1.567 0.00 0.00 +0.145 HD ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 1.650 -1.008 -1.230 0.00 0.00 +0.067 C BRANCH 29 30 ATOM 30 C LIG 1 3.013 -0.469 -0.863 0.00 0.00 -0.045 A ATOM 31 C LIG 1 4.150 -1.279 -0.948 0.00 0.00 +0.004 A ATOM 32 C LIG 1 5.404 -0.779 -0.585 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.558 0.543 -0.136 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.411 1.349 -0.065 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.155 0.853 -0.426 0.00 0.00 +0.004 A BRANCH 33 36 ATOM 36 C LIG 1 6.881 1.068 0.243 0.00 0.00 -0.018 A ATOM 37 C LIG 1 7.374 2.259 -0.315 0.00 0.00 +0.008 A ATOM 38 C LIG 1 8.629 2.759 0.043 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.413 2.075 0.968 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.944 0.893 1.534 0.00 0.00 +0.001 A ATOM 41 C LIG 1 7.689 0.394 1.174 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 2 23 TORSDOF 9