REMARK Name = BDB000388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.609 -3.207 -2.306 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.031 -4.209 -3.214 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.242 -3.827 -3.731 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.728 -4.518 -3.891 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.688 -1.811 -2.999 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -2.399 -1.905 -4.239 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.999 -2.635 -4.741 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.306 -0.667 -2.177 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 -3.840 -0.496 -2.202 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -4.621 -1.772 -1.896 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 -4.227 0.591 -1.194 0.00 0.00 +0.216 C ATOM 12 N LIG 1 -3.774 1.855 -1.526 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -3.487 2.010 -2.484 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.858 0.358 -0.168 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.180 3.013 -0.754 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -3.490 3.127 0.607 0.00 0.00 +0.019 C BRANCH 16 17 ATOM 17 C LIG 1 -2.095 3.756 0.565 0.00 0.00 +0.011 C BRANCH 17 18 ATOM 18 C LIG 1 -1.029 2.891 -0.105 0.00 0.00 +0.095 C BRANCH 18 19 ATOM 19 C LIG 1 0.350 3.499 0.052 0.00 0.00 +0.210 C ATOM 20 O LIG 1 0.583 4.578 0.583 0.00 0.00 -0.276 OA ATOM 21 N LIG 1 1.361 2.749 -0.473 0.00 0.00 -0.329 N ATOM 22 H LIG 1 1.260 1.749 -0.578 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 2.296 3.070 -0.248 0.00 0.00 +0.145 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.935 -3.264 -0.909 0.00 0.00 +0.025 C BRANCH 24 25 ATOM 25 C LIG 1 0.609 -3.119 -0.720 0.00 0.00 -0.003 C BRANCH 25 26 ATOM 26 C LIG 1 1.453 -4.333 -1.231 0.00 0.00 -0.014 C ATOM 27 C LIG 1 2.937 -4.210 -0.857 0.00 0.00 +0.007 C ATOM 28 C LIG 1 0.942 -5.676 -0.689 0.00 0.00 +0.007 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 1.116 -1.763 -1.267 0.00 0.00 +0.039 C BRANCH 29 34 ATOM 30 C LIG 1 2.615 0.212 1.642 0.00 0.00 +0.162 A ATOM 31 C LIG 1 3.875 0.563 1.123 0.00 0.00 +0.162 A ATOM 32 C LIG 1 4.233 0.139 -0.160 0.00 0.00 +0.049 A ATOM 33 C LIG 1 3.349 -0.627 -0.922 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.107 -1.010 -0.406 0.00 0.00 -0.043 A ATOM 35 C LIG 1 1.752 -0.591 0.887 0.00 0.00 +0.053 A BRANCH 31 36 ATOM 36 O LIG 1 4.661 1.354 1.924 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 6.013 1.546 1.530 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 30 38 ATOM 38 O LIG 1 2.316 0.705 2.886 0.00 0.00 -0.488 OA BRANCH 38 39 ATOM 39 C LIG 1 0.950 0.690 3.297 0.00 0.00 +0.231 C BRANCH 39 40 ATOM 40 C LIG 1 0.781 1.657 4.463 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 1.025 3.099 4.032 0.00 0.00 +0.163 C BRANCH 41 43 ATOM 42 C LIG 1 0.944 5.320 4.800 0.00 0.00 +0.193 C ATOM 43 O LIG 1 0.757 3.953 5.146 0.00 0.00 -0.383 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 22