REMARK Name = BDB044628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.309 -1.509 0.069 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.164 -2.099 0.881 0.00 0.00 +0.153 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 -3.920 -1.645 0.317 0.00 0.00 +0.118 C ATOM 4 C LIG 1 -3.002 -1.010 1.237 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -1.676 -1.057 1.028 0.00 0.00 -0.010 C ATOM 6 C LIG 1 -1.118 -1.802 -0.166 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -2.091 -1.918 -1.350 0.00 0.00 +0.147 C ATOM 8 N LIG 1 -2.090 -0.733 -2.203 0.00 0.00 -0.264 NA ATOM 9 C LIG 1 -1.001 -0.062 -2.289 0.00 0.00 +0.217 C ATOM 10 N LIG 1 0.173 -0.353 -1.665 0.00 0.00 -0.225 NA ATOM 11 C LIG 1 0.180 -1.165 -0.657 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -3.514 -2.090 -0.883 0.00 0.00 +0.046 C BRANCH 3 13 ATOM 13 O LIG 1 -5.213 -1.789 0.757 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.019 -0.646 0.429 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -7.109 -1.078 -0.550 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -7.970 0.093 -1.033 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 N LIG 1 -8.652 0.788 0.071 0.00 0.00 -0.303 NA BRANCH 17 19 ATOM 18 C LIG 1 -9.222 2.897 -1.243 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -8.534 2.253 -0.042 0.00 0.00 +0.081 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 C LIG 1 -10.054 0.376 0.251 0.00 0.00 +0.081 C ATOM 21 C LIG 1 -10.223 -1.072 0.696 0.00 0.00 +0.020 C ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 ENDBRANCH 1 11 BRANCH 1 22 ATOM 22 C LIG 1 2.664 -1.208 -0.163 0.00 0.00 +0.032 A ATOM 23 C LIG 1 3.146 -0.571 -1.307 0.00 0.00 +0.025 A ATOM 24 C LIG 1 4.511 -0.289 -1.462 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.433 -0.635 -0.471 0.00 0.00 +0.035 A ATOM 26 C LIG 1 4.964 -1.256 0.682 0.00 0.00 +0.025 A ATOM 27 C LIG 1 3.599 -1.537 0.832 0.00 0.00 +0.025 A BRANCH 25 28 ATOM 28 N LIG 1 6.785 -0.314 -0.702 0.00 0.00 -0.269 N ATOM 29 H LIG 1 7.000 0.112 -1.590 0.00 0.00 +0.156 HD ATOM 30 C LIG 1 7.875 -0.650 0.072 0.00 0.00 +0.304 C ATOM 31 N LIG 1 9.027 -0.094 -0.447 0.00 0.00 -0.295 N ATOM 32 H LIG 1 8.907 0.775 -0.945 0.00 0.00 +0.151 HD ATOM 33 O LIG 1 7.872 -1.359 1.069 0.00 0.00 -0.252 OA BRANCH 31 34 ATOM 34 C LIG 1 10.292 -0.238 0.241 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 C LIG 1 10.606 0.993 1.052 0.00 0.00 -0.030 A ATOM 36 C LIG 1 10.011 1.183 2.308 0.00 0.00 +0.005 A ATOM 37 C LIG 1 10.276 2.335 3.050 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.135 3.309 2.545 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.728 3.133 1.296 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.463 1.983 0.550 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 12