REMARK Name = BDB049821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.188 0.772 0.335 0.00 0.00 -0.306 N ATOM 2 H LIG 1 -1.505 1.448 -0.348 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.208 0.162 1.060 0.00 0.00 +0.280 C ATOM 4 O LIG 1 -2.026 -0.287 2.187 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.478 0.120 0.355 0.00 0.00 +0.195 A ATOM 6 N LIG 1 -3.628 -0.128 -0.988 0.00 0.00 -0.334 N ATOM 7 H LIG 1 -2.875 -0.339 -1.626 0.00 0.00 +0.168 HD ATOM 8 C LIG 1 -4.965 -0.113 -1.291 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -5.593 0.182 -0.082 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -6.996 0.280 -0.065 0.00 0.00 +0.064 A ATOM 11 C LIG 1 -7.717 0.062 -1.253 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -7.051 -0.240 -2.442 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -5.655 -0.330 -2.487 0.00 0.00 +0.028 A ATOM 14 N LIG 1 -4.657 0.293 0.922 0.00 0.00 -0.223 NA BRANCH 10 15 ATOM 15 C LIG 1 -7.707 0.633 1.174 0.00 0.00 +0.244 C ATOM 16 O LIG 1 -7.432 1.625 1.833 0.00 0.00 -0.270 OA ATOM 17 N LIG 1 -8.728 -0.207 1.532 0.00 0.00 -0.325 N ATOM 18 H LIG 1 -8.780 -1.144 1.159 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -9.109 -0.051 2.457 0.00 0.00 +0.145 HD ENDBRANCH 10 15 ENDBRANCH 3 5 BRANCH 1 24 ATOM 20 C LIG 1 4.115 0.203 -0.566 0.00 0.00 +0.403 C ATOM 21 N LIG 1 2.840 0.419 -0.071 0.00 0.00 -0.267 N ATOM 22 C LIG 1 1.922 1.266 -0.820 0.00 0.00 +0.113 C ATOM 23 C LIG 1 0.953 1.989 0.107 0.00 0.00 +0.041 C ATOM 24 C LIG 1 0.121 1.010 0.952 0.00 0.00 +0.076 C ATOM 25 C LIG 1 0.858 -0.320 1.198 0.00 0.00 +0.041 C ATOM 26 C LIG 1 2.371 -0.151 1.189 0.00 0.00 +0.113 C ATOM 27 O LIG 1 4.502 0.639 -1.643 0.00 0.00 -0.226 OA BRANCH 20 28 ATOM 28 O LIG 1 4.873 -0.534 0.284 0.00 0.00 -0.445 OA BRANCH 28 30 ATOM 29 C LIG 1 6.731 -1.699 1.166 0.00 0.00 +0.055 C ATOM 30 C LIG 1 6.246 -0.873 -0.035 0.00 0.00 +0.107 C ATOM 31 C LIG 1 6.327 -1.746 -1.292 0.00 0.00 +0.055 C ATOM 32 C LIG 1 7.118 0.382 -0.150 0.00 0.00 +0.055 C ENDBRANCH 28 30 ENDBRANCH 20 28 ENDBRANCH 1 24 TORSDOF 5