REMARK Name = BDB028987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.332 0.671 -2.148 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.034 -0.503 -2.112 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.246 -0.258 -1.503 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.178 -1.358 -1.370 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.678 -2.562 -1.881 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.420 -2.652 -2.462 0.00 0.00 +0.204 A ATOM 7 C LIG 1 5.526 -3.731 -1.794 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.293 -1.241 -0.870 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.281 1.116 -1.142 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.569 -1.678 -2.598 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.080 1.665 -1.562 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.302 1.888 -0.458 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.845 1.427 0.746 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.846 2.156 1.402 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.286 3.377 0.871 0.00 0.00 +0.147 A ATOM 16 C LIG 1 6.743 3.835 -0.335 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 7.258 5.325 -1.043 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.759 3.096 -0.996 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.395 1.583 2.655 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.720 0.901 3.411 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.716 1.841 2.918 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.099 1.284 3.675 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 9.347 2.002 2.139 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.221 4.154 1.508 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.327 3.836 2.426 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.021 0.842 -2.746 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.159 -0.886 -1.505 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.562 -1.477 -1.927 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.098 0.467 -1.794 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.878 1.325 -1.387 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -2.967 -1.599 0.881 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -2.878 -2.942 0.986 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -1.919 -3.582 0.279 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.013 -2.946 -0.550 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.149 -3.889 -1.405 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.084 -1.557 -0.663 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.069 -0.891 0.076 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 -6.164 0.093 1.205 0.00 0.00 +0.149 C ATOM 39 O LIG 1 -6.565 -0.066 2.582 0.00 0.00 -0.372 OA ATOM 40 C LIG 1 -5.655 -0.849 3.368 0.00 0.00 +0.179 C ATOM 41 C LIG 1 -4.736 -1.763 2.545 0.00 0.00 +0.134 C ATOM 42 N LIG 1 -3.935 -0.941 1.627 0.00 0.00 -0.310 N ATOM 43 C LIG 1 -4.626 0.234 1.063 0.00 0.00 +0.139 C BRANCH 38 44 ATOM 44 C LIG 1 -6.858 1.343 0.604 0.00 0.00 +0.117 C BRANCH 44 46 ATOM 45 C LIG 1 -8.706 0.299 -0.613 0.00 0.00 +0.104 C ATOM 46 N LIG 1 -8.317 1.308 0.367 0.00 0.00 -0.306 NA ATOM 47 C LIG 1 -9.086 1.157 1.600 0.00 0.00 +0.104 C ENDBRANCH 44 46 ENDBRANCH 38 44 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9