REMARK Name = BDB045198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.049 3.561 0.066 0.00 0.00 -0.158 S ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.906 2.033 0.583 0.00 0.00 +0.103 C BRANCH 2 6 ATOM 3 C LIG 1 -3.358 -1.190 -0.402 0.00 0.00 +0.253 C ATOM 4 C LIG 1 -3.353 -0.327 -1.662 0.00 0.00 +0.195 C ATOM 5 C LIG 1 -2.161 0.577 -1.402 0.00 0.00 +0.177 C ATOM 6 C LIG 1 -2.183 0.767 0.118 0.00 0.00 +0.162 C ATOM 7 O LIG 1 -2.855 -0.385 0.683 0.00 0.00 -0.347 OA BRANCH 3 12 ATOM 8 C LIG 1 -8.018 -1.500 0.915 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -6.738 -1.965 0.569 0.00 0.00 +0.147 A ATOM 10 N LIG 1 -6.214 -3.236 0.446 0.00 0.00 -0.231 NA ATOM 11 C LIG 1 -4.962 -3.046 0.086 0.00 0.00 +0.203 A ATOM 12 N LIG 1 -4.655 -1.714 -0.033 0.00 0.00 -0.286 N ATOM 13 C LIG 1 -5.787 -1.005 0.265 0.00 0.00 +0.167 A ATOM 14 N LIG 1 -5.957 0.328 0.257 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -7.222 0.654 0.593 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -8.246 -0.168 0.908 0.00 0.00 -0.219 NA BRANCH 8 17 ATOM 17 N LIG 1 -9.072 -2.345 1.241 0.00 0.00 -0.341 N ATOM 18 H LIG 1 -8.939 -3.294 0.909 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -9.970 -1.910 1.078 0.00 0.00 +0.144 HD ENDBRANCH 8 17 ENDBRANCH 3 12 BRANCH 4 20 ATOM 20 O LIG 1 -3.173 -1.093 -2.855 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 -2.202 -1.128 -2.993 0.00 0.00 +0.210 HD ENDBRANCH 4 20 BRANCH 5 22 ATOM 22 O LIG 1 -0.973 -0.134 -1.804 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 -0.242 0.525 -1.721 0.00 0.00 +0.210 HD ENDBRANCH 5 22 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.176 4.009 1.604 0.00 0.00 +0.071 C BRANCH 24 25 ATOM 25 C LIG 1 0.081 3.203 1.950 0.00 0.00 +0.038 C BRANCH 25 26 ATOM 26 C LIG 1 1.234 3.179 0.926 0.00 0.00 +0.138 C BRANCH 26 27 ATOM 27 C LIG 1 1.247 1.860 0.118 0.00 0.00 +0.230 C ATOM 28 N LIG 1 1.724 0.783 0.828 0.00 0.00 -0.308 N ATOM 29 H LIG 1 2.312 0.975 1.634 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 0.835 1.769 -1.038 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.055 -0.478 0.191 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 C LIG 1 3.546 -0.636 0.201 0.00 0.00 +0.080 A ATOM 33 N LIG 1 4.297 -0.057 1.152 0.00 0.00 -0.177 NA ATOM 34 N LIG 1 5.554 -0.408 0.825 0.00 0.00 -0.277 N ATOM 35 H LIG 1 6.315 -0.087 1.414 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 5.645 -1.196 -0.294 0.00 0.00 +0.066 A ATOM 37 C LIG 1 4.341 -1.369 -0.711 0.00 0.00 +0.054 A BRANCH 36 38 ATOM 38 C LIG 1 6.907 -1.705 -0.819 0.00 0.00 -0.000 A ATOM 39 C LIG 1 6.997 -3.024 -1.282 0.00 0.00 +0.010 A ATOM 40 C LIG 1 8.203 -3.523 -1.780 0.00 0.00 +0.001 A ATOM 41 C LIG 1 9.330 -2.705 -1.828 0.00 0.00 +0.000 A ATOM 42 C LIG 1 9.252 -1.389 -1.378 0.00 0.00 +0.001 A ATOM 43 C LIG 1 8.046 -0.890 -0.876 0.00 0.00 +0.010 A ENDBRANCH 36 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 N LIG 1 1.273 4.342 0.025 0.00 0.00 -0.320 NA ATOM 45 H LIG 1 2.041 4.214 -0.636 0.00 0.00 +0.119 HD ATOM 46 H LIG 1 0.435 4.303 -0.567 0.00 0.00 +0.119 HD ENDBRANCH 26 44 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 14