REMARK Name = BDB001322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.970 2.126 -1.444 0.00 0.00 +0.112 A ATOM 2 N LIG 1 -1.800 1.138 -1.924 0.00 0.00 -0.312 N ATOM 3 C LIG 1 -1.040 0.137 -2.474 0.00 0.00 +0.162 A ATOM 4 C LIG 1 0.297 0.478 -2.309 0.00 0.00 +0.122 A ATOM 5 N LIG 1 1.285 -0.327 -2.780 0.00 0.00 -0.241 NA ATOM 6 C LIG 1 0.859 -1.446 -3.387 0.00 0.00 +0.090 A ATOM 7 C LIG 1 -0.517 -1.772 -3.527 0.00 0.00 +0.092 A ATOM 8 C LIG 1 -0.865 -2.956 -4.166 0.00 0.00 +0.030 A ATOM 9 C LIG 1 0.102 -3.826 -4.671 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.446 -3.507 -4.535 0.00 0.00 +0.002 A ATOM 11 C LIG 1 1.810 -2.321 -3.896 0.00 0.00 +0.030 A ATOM 12 N LIG 1 -1.501 -0.983 -3.067 0.00 0.00 -0.226 NA ATOM 13 C LIG 1 0.351 1.721 -1.622 0.00 0.00 +0.103 A ENDROOT BRANCH 13 14 ATOM 14 C LIG 1 1.501 2.515 -1.223 0.00 0.00 +0.250 C ATOM 15 N LIG 1 2.606 1.918 -0.677 0.00 0.00 -0.307 N ATOM 16 H LIG 1 3.344 2.574 -0.460 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 1.496 3.745 -1.313 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 2.785 0.545 -0.263 0.00 0.00 +0.140 C BRANCH 18 19 ATOM 19 C LIG 1 3.716 0.471 0.922 0.00 0.00 -0.027 A ATOM 20 C LIG 1 5.069 0.140 0.746 0.00 0.00 +0.054 A ATOM 21 C LIG 1 5.880 0.107 1.861 0.00 0.00 +0.167 A ATOM 22 O LIG 1 7.206 -0.197 1.868 0.00 0.00 -0.453 OA ATOM 23 C LIG 1 7.504 -0.069 3.274 0.00 0.00 +0.466 C ATOM 24 O LIG 1 6.363 0.305 4.073 0.00 0.00 -0.453 OA ATOM 25 C LIG 1 5.400 0.393 3.117 0.00 0.00 +0.166 A ATOM 26 C LIG 1 4.082 0.731 3.329 0.00 0.00 +0.050 A ATOM 27 C LIG 1 3.234 0.773 2.218 0.00 0.00 +0.009 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 14 BRANCH 1 28 ATOM 28 N LIG 1 -1.448 3.262 -0.876 0.00 0.00 -0.344 N ATOM 29 H LIG 1 -0.762 4.016 -0.749 0.00 0.00 +0.144 HD ATOM 30 H LIG 1 -2.333 3.658 -1.182 0.00 0.00 +0.144 HD ENDBRANCH 1 28 BRANCH 2 31 ATOM 31 C LIG 1 -3.252 1.102 -1.874 0.00 0.00 +0.126 C BRANCH 31 32 ATOM 32 C LIG 1 -3.804 0.245 -0.732 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 -3.466 0.816 0.651 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 N LIG 1 -4.175 0.116 1.737 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -3.677 -1.265 1.930 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -4.350 -1.945 3.134 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -4.146 -1.197 4.339 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -4.671 0.127 4.184 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -3.999 0.855 3.010 0.00 0.00 +0.112 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8