REMARK Name = BDB043950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.125 -0.122 -1.646 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.984 0.632 -0.620 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.318 -0.242 -1.454 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.673 -1.194 -1.493 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.457 1.647 -0.164 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.419 0.203 -0.270 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 3.779 2.088 -1.041 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.195 1.410 -0.015 0.00 0.00 -0.269 N ATOM 9 H LIG 1 2.909 2.009 0.748 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 3.896 1.667 -2.181 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.173 3.299 -0.590 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 6.158 3.700 -1.991 0.00 0.00 +0.055 C ATOM 13 C LIG 1 4.822 4.246 -1.477 0.00 0.00 +0.107 C ATOM 14 C LIG 1 3.892 4.663 -2.623 0.00 0.00 +0.055 C ATOM 15 C LIG 1 5.099 5.478 -0.600 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.367 -0.726 0.952 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 3.651 -1.497 1.145 0.00 0.00 -0.045 A ATOM 18 C LIG 1 3.818 -2.753 0.544 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.013 -3.458 0.703 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.050 -2.915 1.459 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.894 -1.666 2.058 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.701 -0.959 1.901 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 -1.826 -0.931 -0.537 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -3.109 -0.522 -0.245 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -3.399 0.379 -0.607 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.291 -1.891 0.017 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.903 -1.039 0.878 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 -3.269 -0.681 2.242 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -2.965 0.820 2.453 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -4.232 1.688 2.409 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -3.928 3.157 2.700 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.187 3.334 4.021 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -1.923 2.483 4.067 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -2.228 1.013 3.791 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -4.238 -2.561 0.786 0.00 0.00 +0.137 C BRANCH 35 36 ATOM 36 O LIG 1 -3.135 -3.396 1.129 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 -2.329 -3.009 0.721 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -4.785 -2.962 -0.588 0.00 0.00 +0.059 C BRANCH 38 39 ATOM 39 C LIG 1 -5.196 -4.432 -0.635 0.00 0.00 +0.184 C BRANCH 39 40 ATOM 40 N LIG 1 -5.814 -4.694 -1.942 0.00 0.00 -0.110 NA ATOM 41 N LIG 1 -6.097 -5.885 -2.167 0.00 0.00 -0.167 NA ATOM 42 N LIG 1 -6.364 -6.974 -2.371 0.00 0.00 +0.068 NA ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 43 ATOM 43 C LIG 1 -1.581 -0.576 -3.042 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 C LIG 1 -0.957 -1.853 -3.500 0.00 0.00 +0.038 A ATOM 45 N LIG 1 0.100 -1.895 -4.381 0.00 0.00 -0.348 N ATOM 46 H LIG 1 0.568 -1.103 -4.803 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 0.436 -3.205 -4.559 0.00 0.00 +0.196 A ATOM 48 N LIG 1 -0.338 -4.000 -3.859 0.00 0.00 -0.244 NA ATOM 49 C LIG 1 -1.209 -3.174 -3.197 0.00 0.00 +0.133 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18