REMARK Name = BDB043954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.520 -2.140 0.366 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.735 -1.183 -0.227 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.637 -1.964 -0.537 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.322 -1.874 -1.498 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.107 -0.953 0.924 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.484 -0.625 -1.462 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 3.123 1.593 -0.635 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.487 0.341 -1.028 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.283 -0.010 -0.510 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 2.015 2.083 -0.802 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.169 2.172 -0.006 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 5.447 3.795 1.150 0.00 0.00 +0.055 C ATOM 13 C LIG 1 4.052 3.492 0.583 0.00 0.00 +0.107 C ATOM 14 C LIG 1 3.046 3.485 1.737 0.00 0.00 +0.055 C ATOM 15 C LIG 1 3.710 4.551 -0.470 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.085 -1.736 -2.339 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.137 -2.588 -1.665 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.487 -2.213 -1.703 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.458 -2.994 -1.075 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.091 -4.162 -0.408 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.753 -4.548 -0.371 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.779 -3.765 -0.993 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.482 -0.982 -0.018 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.387 -0.548 0.927 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.154 -0.725 1.891 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.483 -0.566 -1.184 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.281 0.599 0.731 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -4.103 0.570 -0.584 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.851 -0.757 -0.873 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.903 -1.122 0.186 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -7.123 -0.203 0.155 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.759 -0.168 -1.231 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -6.747 0.186 -2.318 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.513 -0.714 -2.263 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -2.617 1.992 1.014 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -3.610 3.021 0.865 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -4.207 2.958 1.631 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.367 2.328 0.171 0.00 0.00 +0.169 C BRANCH 38 39 ATOM 39 O LIG 1 -0.256 1.545 0.636 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 0.521 1.808 0.096 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -0.986 3.820 0.214 0.00 0.00 +0.215 C BRANCH 41 42 ATOM 42 N LIG 1 -0.725 4.250 1.600 0.00 0.00 -0.107 NA ATOM 43 N LIG 1 -0.314 5.417 1.721 0.00 0.00 -0.167 NA ATOM 44 N LIG 1 0.068 6.486 1.830 0.00 0.00 +0.068 NA ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.241 -2.319 1.864 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.646 -3.477 2.171 0.00 0.00 +0.038 A ATOM 47 N LIG 1 2.006 -3.342 2.308 0.00 0.00 -0.348 N ATOM 48 H LIG 1 2.527 -2.481 2.166 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 2.517 -4.572 2.599 0.00 0.00 +0.196 A ATOM 50 N LIG 1 1.575 -5.486 2.649 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.406 -4.816 2.389 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19