REMARK Name = BDB025548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.310 -1.257 -1.163 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.083 -1.742 -1.109 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.096 -0.816 -1.433 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.864 0.173 -2.126 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.143 -2.966 -1.909 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.095 -2.915 -2.833 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.704 -1.526 -2.609 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.777 0.732 -0.611 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.816 1.623 -0.124 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.565 0.121 -0.500 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.264 0.652 0.247 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.977 0.273 -1.268 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.449 2.329 0.294 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.975 1.163 0.907 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.853 0.500 0.401 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.191 0.986 -0.735 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.655 2.162 -1.339 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.777 2.824 -0.832 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 9.471 1.216 0.531 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.943 2.543 0.948 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.637 3.001 0.819 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.527 4.607 1.426 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.195 4.562 1.810 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.828 3.448 1.520 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 1.059 -3.909 -2.474 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.062 -4.019 -1.508 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.511 -1.193 -0.967 0.00 0.00 +0.197 C BRANCH 27 28 ATOM 28 C LIG 1 -4.550 -0.054 -1.198 0.00 0.00 +0.023 C ATOM 29 C LIG 1 -5.993 -0.539 -0.986 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -7.018 0.499 -1.455 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -6.536 1.943 -1.319 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -5.537 2.100 -0.183 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.287 1.237 -0.391 0.00 0.00 +0.006 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 N LIG 1 -3.516 -1.756 0.376 0.00 0.00 -0.239 N ATOM 35 N LIG 1 -4.157 -2.926 0.600 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 -4.025 -3.216 1.890 0.00 0.00 -0.134 NA ATOM 37 C LIG 1 -3.287 -2.223 2.465 0.00 0.00 +0.086 A ATOM 38 C LIG 1 -2.931 -1.295 1.520 0.00 0.00 +0.134 A BRANCH 37 39 ATOM 39 C LIG 1 -2.907 -2.155 3.961 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -3.598 -1.138 4.833 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.905 -2.598 4.997 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 27 34 ENDBRANCH 3 27 TORSDOF 9