REMARK Name = BDB008117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.019 1.418 2.089 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.755 0.963 1.041 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.326 0.183 0.556 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.420 2.086 3.022 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.540 1.228 1.875 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -1.851 0.178 0.885 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -2.574 0.415 0.217 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -1.842 -1.148 1.278 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -1.393 -1.520 2.353 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.450 -2.125 0.331 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.906 -3.347 0.840 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -3.485 -4.293 -0.010 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -3.603 -4.035 -1.380 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -4.248 -5.036 -2.295 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -3.142 -2.814 -1.888 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.561 -1.865 -1.041 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 -2.086 2.599 1.423 0.00 0.00 +0.067 C BRANCH 17 21 ATOM 18 C LIG 1 -6.364 2.629 0.745 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -5.847 2.401 2.022 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -4.469 2.397 2.249 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.580 2.616 1.191 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.100 2.849 -0.089 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -5.482 2.850 -0.311 0.00 0.00 +0.046 A BRANCH 18 24 ATOM 24 O LIG 1 -7.728 2.601 0.674 0.00 0.00 -0.492 OA BRANCH 24 26 ATOM 25 C LIG 1 -8.532 1.679 -1.419 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -8.363 2.922 -0.562 0.00 0.00 +0.225 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 5 17 ENDBRANCH 1 5 BRANCH 2 27 ATOM 27 C LIG 1 2.225 1.014 0.994 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 C LIG 1 2.849 -0.182 1.739 0.00 0.00 +0.234 C ATOM 29 N LIG 1 4.105 -0.605 1.405 0.00 0.00 -0.310 N ATOM 30 H LIG 1 4.427 -1.376 1.980 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 2.259 -0.794 2.631 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 5.042 -0.041 0.456 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 C LIG 1 5.957 -1.107 -0.084 0.00 0.00 -0.030 A ATOM 34 C LIG 1 7.217 -1.327 0.487 0.00 0.00 +0.005 A ATOM 35 C LIG 1 8.053 -2.332 -0.006 0.00 0.00 +0.005 A ATOM 36 C LIG 1 7.641 -3.143 -1.073 0.00 0.00 -0.034 A ATOM 37 C LIG 1 6.381 -2.923 -1.643 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.543 -1.921 -1.147 0.00 0.00 +0.005 A BRANCH 36 39 ATOM 39 C LIG 1 8.556 -4.207 -1.623 0.00 0.00 +0.113 C BRANCH 39 40 ATOM 40 N LIG 1 9.441 -3.664 -2.647 0.00 0.00 -0.326 NA ATOM 41 H LIG 1 8.871 -3.229 -3.372 0.00 0.00 +0.119 HD ATOM 42 H LIG 1 9.986 -2.906 -2.239 0.00 0.00 +0.119 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 2.867 2.333 1.448 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 2.493 3.480 0.565 0.00 0.00 +0.051 A ATOM 45 N LIG 1 3.077 3.563 -0.691 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 2.628 4.632 -1.312 0.00 0.00 +0.156 A ATOM 47 S LIG 1 1.488 5.584 -0.455 0.00 0.00 -0.084 S ATOM 48 C LIG 1 1.607 4.498 0.865 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 2 27 TORSDOF 15