REMARK Name = BDB051066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.706 -1.115 0.829 0.00 0.00 +0.231 C ATOM 2 N LIG 1 -0.575 -0.840 1.237 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.760 -0.542 2.193 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.980 -1.425 -0.330 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.752 -1.080 1.946 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 3.558 0.444 1.290 0.00 0.00 +0.245 C ATOM 7 N LIG 1 3.064 -0.843 1.368 0.00 0.00 -0.303 N ATOM 8 H LIG 1 3.318 -1.476 0.620 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.021 1.405 1.829 0.00 0.00 -0.270 OA BRANCH 6 12 ATOM 10 C LIG 1 6.869 -0.205 -0.501 0.00 0.00 +0.043 A ATOM 11 C LIG 1 5.714 -0.403 0.275 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.785 0.631 0.468 0.00 0.00 +0.039 A ATOM 13 C LIG 1 5.022 1.888 -0.096 0.00 0.00 +0.013 A ATOM 14 C LIG 1 6.165 2.101 -0.862 0.00 0.00 +0.003 A ATOM 15 C LIG 1 7.079 1.062 -1.059 0.00 0.00 +0.026 A BRANCH 10 16 ATOM 16 N LIG 1 7.787 -1.272 -0.616 0.00 0.00 -0.327 N ATOM 17 H LIG 1 7.324 -2.169 -0.671 0.00 0.00 +0.169 HD BRANCH 16 20 ATOM 18 N LIG 1 9.686 -2.277 -1.536 0.00 0.00 -0.269 NA ATOM 19 H LIG 1 9.035 -3.055 -1.644 0.00 0.00 +0.190 HD ATOM 20 C LIG 1 9.082 -1.261 -1.021 0.00 0.00 +0.192 C BRANCH 20 21 ATOM 21 N LIG 1 9.812 -0.149 -0.798 0.00 0.00 -0.370 N ATOM 22 H LIG 1 9.618 0.287 0.095 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 10.800 -0.347 -0.919 0.00 0.00 +0.159 HD ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -1.708 -0.843 0.317 0.00 0.00 +0.170 C BRANCH 24 25 ATOM 25 C LIG 1 -2.865 -0.043 0.959 0.00 0.00 +0.238 C ATOM 26 N LIG 1 -3.861 0.289 0.054 0.00 0.00 -0.283 N ATOM 27 H LIG 1 -3.698 0.014 -0.902 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 -2.843 0.214 2.161 0.00 0.00 -0.273 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.077 0.985 0.297 0.00 0.00 +0.041 A ATOM 30 C LIG 1 -5.981 1.221 -0.793 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -7.190 1.921 -0.529 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -8.108 2.179 -1.561 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -7.864 1.758 -2.865 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.695 1.071 -3.153 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.480 2.363 0.766 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -6.598 2.127 1.812 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.771 0.807 -2.136 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -5.408 1.443 1.579 0.00 0.00 +0.024 A ENDBRANCH 26 29 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 -2.144 -2.253 -0.070 0.00 0.00 +0.152 C BRANCH 39 40 ATOM 40 C LIG 1 -2.767 -2.970 1.091 0.00 0.00 +0.307 C ATOM 41 O LIG 1 -2.179 -3.476 2.031 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.111 -2.990 1.020 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.395 -3.434 1.848 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 24 39 ENDBRANCH 2 24 TORSDOF 12