REMARK Name = BDB058374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.030 -0.311 -1.665 0.00 0.00 +0.163 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.423 -0.365 -1.350 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.451 0.513 -1.863 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.776 -0.953 -1.034 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.838 -1.964 -0.332 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.667 -0.746 -0.670 0.00 0.00 +0.169 C BRANCH 6 9 ATOM 7 N LIG 1 3.740 0.448 -0.037 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.003 -0.451 0.376 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.595 0.482 -0.796 0.00 0.00 +0.235 C ATOM 10 O LIG 1 2.319 1.426 -1.540 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.830 1.392 -0.292 0.00 0.00 +0.182 C BRANCH 11 12 ATOM 12 C LIG 1 5.584 0.903 -1.542 0.00 0.00 +0.327 C ATOM 13 O LIG 1 5.612 -0.259 -1.931 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 6.934 1.583 -3.332 0.00 0.00 +0.280 C ATOM 15 O LIG 1 6.223 1.945 -2.147 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 5.754 1.455 0.926 0.00 0.00 +0.045 C BRANCH 16 17 ATOM 17 C LIG 1 6.696 2.659 0.898 0.00 0.00 +0.123 C BRANCH 17 18 ATOM 18 C LIG 1 7.513 2.748 2.159 0.00 0.00 +0.305 C ATOM 19 O LIG 1 7.606 1.912 3.041 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 8.203 3.903 2.228 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 8.694 3.837 3.075 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 22 ATOM 22 C LIG 1 2.278 -1.985 -1.329 0.00 0.00 +0.152 C BRANCH 22 23 ATOM 23 C LIG 1 3.179 -2.713 -0.369 0.00 0.00 +0.307 C ATOM 24 O LIG 1 3.745 -2.182 0.578 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.355 -4.015 -0.676 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 2.858 -4.318 -1.460 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -3.183 -1.093 -1.225 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -3.018 -1.739 -0.462 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -4.354 -1.140 -1.929 0.00 0.00 +0.261 C ATOM 30 O LIG 1 -4.531 -0.485 -2.953 0.00 0.00 -0.269 OA BRANCH 29 31 ATOM 31 C LIG 1 -5.364 -2.022 -1.392 0.00 0.00 +0.103 A ATOM 32 N LIG 1 -6.558 -2.228 -2.051 0.00 0.00 -0.349 N ATOM 33 H LIG 1 -6.801 -1.786 -2.929 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -7.360 -3.107 -1.362 0.00 0.00 +0.066 A ATOM 35 C LIG 1 -6.665 -3.471 -0.209 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -7.269 -4.368 0.692 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -8.543 -4.869 0.399 0.00 0.00 +0.043 A ATOM 38 C LIG 1 -9.219 -4.500 -0.759 0.00 0.00 +0.042 A ATOM 39 CL LIG 1 -9.288 -5.967 1.498 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -8.633 -3.608 -1.658 0.00 0.00 +0.066 A ATOM 41 CL LIG 1 -9.460 -3.146 -3.091 0.00 0.00 -0.081 Cl ATOM 42 C LIG 1 -5.418 -2.787 -0.238 0.00 0.00 +0.041 A ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 43 ATOM 43 C LIG 1 -2.177 1.192 -1.355 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -2.073 1.553 0.111 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -0.888 2.106 0.622 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -0.756 2.412 1.986 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -1.842 2.173 2.857 0.00 0.00 -0.018 A ATOM 48 C LIG 1 -1.708 2.480 4.221 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -0.519 3.014 4.719 0.00 0.00 +0.001 A ATOM 50 C LIG 1 0.552 3.248 3.861 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -3.030 1.637 2.338 0.00 0.00 +0.009 A ATOM 52 C LIG 1 0.435 2.950 2.502 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -3.145 1.332 0.980 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17