REMARK Name = BDB000398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.938 0.073 -2.103 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.556 1.321 -1.443 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.718 1.278 -0.441 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.104 2.100 -1.806 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.159 -1.135 -1.529 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 0.394 -1.136 -1.675 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 0.880 -0.945 -3.147 0.00 0.00 -0.014 C ATOM 8 C LIG 1 2.405 -1.024 -3.283 0.00 0.00 +0.007 C ATOM 9 C LIG 1 0.262 -1.985 -4.093 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.029 -0.124 -0.678 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 2.325 -0.565 -0.027 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.450 0.269 -0.062 0.00 0.00 +0.053 A ATOM 13 C LIG 1 4.641 -0.126 0.552 0.00 0.00 +0.162 A ATOM 14 C LIG 1 4.726 -1.329 1.266 0.00 0.00 +0.162 A ATOM 15 C LIG 1 3.599 -2.151 1.320 0.00 0.00 +0.049 A ATOM 16 C LIG 1 2.411 -1.770 0.682 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 5.928 -1.600 1.865 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 6.006 -2.766 2.672 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 5.698 0.749 0.495 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.615 0.352 -0.531 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 7.791 1.323 -0.548 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 7.351 2.754 -0.851 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 8.474 3.638 -0.895 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 9.140 3.639 -2.150 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -3.485 -0.174 -2.139 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -3.764 -1.077 -3.224 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.477 -0.650 -4.050 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -4.146 -0.792 -0.897 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.193 0.034 0.406 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -4.238 -0.395 2.813 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -3.581 0.373 2.857 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -4.567 -0.901 1.571 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -5.128 -1.980 1.419 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.443 -1.176 4.016 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 -4.502 -0.299 5.265 0.00 0.00 +0.018 C BRANCH 35 37 ATOM 36 C LIG 1 -7.030 0.070 5.247 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -5.652 0.714 5.279 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 38 ATOM 38 C LIG 1 -5.157 1.259 0.430 0.00 0.00 -0.005 C ATOM 39 C LIG 1 -4.511 2.540 -0.103 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -6.492 1.011 -0.277 0.00 0.00 +0.008 C ENDBRANCH 29 38 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 21