REMARK Name = BDB043953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 -0.566 -0.807 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.447 -0.831 0.826 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.010 -0.324 -0.380 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.400 0.568 -0.660 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.752 -1.582 1.512 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.872 -0.412 1.253 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.478 -1.529 2.836 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -3.222 -1.242 2.405 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -2.481 -1.776 2.847 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.678 -2.313 3.751 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -5.424 -0.856 2.139 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -7.282 -2.472 2.170 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -6.833 -1.031 2.444 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.563 -0.097 1.468 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -7.161 -0.588 3.876 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -2.956 1.085 1.603 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -3.145 1.984 0.401 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -2.177 2.943 0.072 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -2.342 3.757 -1.049 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.477 3.627 -1.846 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.454 2.688 -1.519 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.293 1.875 -0.398 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 1.295 0.400 -0.040 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.606 -0.020 0.061 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.787 -1.011 -0.086 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.903 1.474 0.412 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.597 0.729 0.839 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 C LIG 1 3.387 0.567 2.369 0.00 0.00 +0.202 C BRANCH 28 29 ATOM 29 C LIG 1 3.674 -0.853 2.859 0.00 0.00 +0.187 C ATOM 30 O LIG 1 4.726 -1.115 3.451 0.00 0.00 -0.293 OA BRANCH 29 31 ATOM 31 C LIG 1 2.650 -1.929 2.556 0.00 0.00 +0.258 C BRANCH 31 32 ATOM 32 N LIG 1 3.083 -2.643 1.347 0.00 0.00 -0.102 NA ATOM 33 N LIG 1 3.748 -3.679 1.556 0.00 0.00 -0.167 NA ATOM 34 N LIG 1 4.353 -4.628 1.735 0.00 0.00 +0.068 NA ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 O LIG 1 4.232 1.486 3.075 0.00 0.00 -0.382 OA ATOM 36 H LIG 1 4.988 0.966 3.419 0.00 0.00 +0.210 HD ENDBRANCH 28 35 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 5.031 0.360 0.395 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 5.519 1.078 -0.886 0.00 0.00 -0.009 C ATOM 39 C LIG 1 6.994 0.712 -1.138 0.00 0.00 +0.003 C ATOM 40 C LIG 1 7.547 1.375 -2.397 0.00 0.00 +0.000 C ATOM 41 C LIG 1 6.697 1.051 -3.621 0.00 0.00 +0.000 C ATOM 42 C LIG 1 5.238 1.424 -3.392 0.00 0.00 +0.000 C ATOM 43 C LIG 1 4.673 0.769 -2.130 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 0.556 -0.326 -2.312 0.00 0.00 +0.086 C BRANCH 44 45 ATOM 45 C LIG 1 -0.139 -1.349 -3.145 0.00 0.00 +0.038 A ATOM 46 N LIG 1 -1.469 -1.278 -3.480 0.00 0.00 -0.348 N ATOM 47 H LIG 1 -2.126 -0.559 -3.205 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 -1.761 -2.374 -4.239 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -0.706 -3.132 -4.418 0.00 0.00 -0.244 NA ATOM 50 C LIG 1 0.308 -2.505 -3.745 0.00 0.00 +0.133 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18