REMARK Name = BDB050298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.259 -4.563 -0.356 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -3.217 -0.509 0.247 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -3.972 -1.498 -0.382 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -3.386 -2.735 -0.697 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -2.027 -2.952 -0.365 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -1.464 -4.194 -0.713 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -2.225 -5.189 -1.349 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.559 -4.959 -1.660 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -1.308 -1.982 0.249 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -4.137 -3.735 -1.338 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -1.896 -0.795 0.529 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -2.988 1.783 0.697 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -3.749 0.828 0.594 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -5.107 0.913 0.808 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -5.636 0.067 0.967 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.691 2.151 1.272 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 C LIG 1 -7.190 2.075 1.225 0.00 0.00 -0.027 A ATOM 18 C LIG 1 -7.930 1.747 2.364 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -9.309 1.657 2.257 0.00 0.00 +0.111 A ATOM 20 N LIG 1 -9.988 1.861 1.108 0.00 0.00 -0.263 NA ATOM 21 C LIG 1 -9.256 2.174 0.018 0.00 0.00 +0.111 A ATOM 22 C LIG 1 -7.875 2.287 0.024 0.00 0.00 +0.025 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 S LIG 1 1.168 -4.083 -2.144 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 1.303 -2.292 -2.013 0.00 0.00 +0.045 A ATOM 25 C LIG 1 2.266 -1.679 -1.191 0.00 0.00 +0.085 A ATOM 26 C LIG 1 2.261 -0.265 -1.127 0.00 0.00 +0.002 A ATOM 27 C LIG 1 3.199 0.382 -0.305 0.00 0.00 +0.024 A ATOM 28 C LIG 1 4.125 -0.365 0.420 0.00 0.00 +0.055 A ATOM 29 C LIG 1 4.061 -1.742 0.308 0.00 0.00 +0.124 A ATOM 30 C LIG 1 1.333 0.487 -1.869 0.00 0.00 +0.010 A ATOM 31 C LIG 1 0.408 -0.143 -2.693 0.00 0.00 +0.002 A ATOM 32 N LIG 1 3.173 -2.395 -0.481 0.00 0.00 -0.253 NA ATOM 33 C LIG 1 0.395 -1.530 -2.769 0.00 0.00 +0.018 A BRANCH 28 34 ATOM 34 C LIG 1 5.147 0.232 1.311 0.00 0.00 +0.246 C ATOM 35 N LIG 1 5.513 1.535 1.048 0.00 0.00 -0.307 N ATOM 36 H LIG 1 5.258 1.950 0.163 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 5.642 -0.440 2.208 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 6.587 2.175 1.776 0.00 0.00 +0.140 C BRANCH 38 39 ATOM 39 C LIG 1 7.873 2.115 0.997 0.00 0.00 -0.027 A ATOM 40 C LIG 1 8.313 3.206 0.243 0.00 0.00 +0.025 A ATOM 41 C LIG 1 9.494 3.085 -0.472 0.00 0.00 +0.111 A ATOM 42 N LIG 1 10.251 1.967 -0.492 0.00 0.00 -0.263 NA ATOM 43 C LIG 1 9.806 0.922 0.238 0.00 0.00 +0.111 A ATOM 44 C LIG 1 8.640 0.946 0.986 0.00 0.00 +0.025 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9