REMARK Name = BDB055222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.695 -1.411 2.149 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.602 -0.614 2.773 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.539 -1.732 1.479 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.521 -2.298 0.387 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.757 -1.351 2.228 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -1.765 -0.894 1.277 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.364 -1.591 0.847 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -1.639 0.335 0.672 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -0.708 1.099 0.925 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.700 0.642 -0.397 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -2.793 2.093 -0.507 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.942 2.601 -0.702 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -3.634 2.794 0.304 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.522 2.305 0.981 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.295 4.101 0.244 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.005 5.085 1.038 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -3.325 6.422 0.705 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -3.841 4.813 2.538 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.480 5.170 0.628 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -2.272 -0.010 -1.720 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.424 -0.166 -2.685 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.064 -1.405 -2.829 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.147 -1.544 -3.699 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.605 -0.449 -4.426 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.977 0.787 -4.289 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.891 0.929 -3.424 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.233 -2.535 3.087 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.900 -3.633 2.319 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -1.273 -4.391 1.358 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -0.320 -4.289 1.034 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -2.186 -5.282 0.871 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.353 -5.141 1.453 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.183 -4.137 2.369 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 3.073 -1.539 1.649 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 3.761 -2.866 2.062 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 3.877 -4.065 1.099 0.00 0.00 -0.009 C ATOM 37 C LIG 1 4.964 -5.027 1.631 0.00 0.00 +0.003 C ATOM 38 C LIG 1 5.117 -6.269 0.760 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.796 -7.010 0.610 0.00 0.00 +0.000 C ATOM 40 C LIG 1 2.707 -6.086 0.080 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.558 -4.829 0.935 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 3.320 -1.011 0.209 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 2.836 -1.923 -0.787 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 1.903 -2.126 -0.557 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 2.712 0.365 -0.137 0.00 0.00 +0.078 C BRANCH 45 46 ATOM 46 C LIG 1 3.016 1.599 0.737 0.00 0.00 +0.157 C BRANCH 46 49 ATOM 47 N LIG 1 1.977 3.103 -0.990 0.00 0.00 -0.313 N ATOM 48 H LIG 1 2.126 2.358 -1.658 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 2.107 2.803 0.349 0.00 0.00 +0.246 C ATOM 50 O LIG 1 1.622 3.508 1.238 0.00 0.00 -0.273 OA BRANCH 47 51 ATOM 51 C LIG 1 1.102 4.182 -1.410 0.00 0.00 +0.107 C BRANCH 51 53 ATOM 52 C LIG 1 2.821 5.211 -2.967 0.00 0.00 +0.009 C ATOM 53 C LIG 1 1.390 4.688 -2.832 0.00 0.00 -0.000 C ATOM 54 C LIG 1 1.101 3.624 -3.892 0.00 0.00 +0.009 C ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 55 ATOM 55 O LIG 1 2.691 1.320 2.115 0.00 0.00 -0.378 OA ATOM 56 H LIG 1 2.337 2.164 2.480 0.00 0.00 +0.211 HD ENDBRANCH 46 55 BRANCH 46 57 ATOM 57 C LIG 1 4.453 2.143 0.620 0.00 0.00 +0.153 C ATOM 58 CL LIG 1 5.708 1.080 1.306 0.00 0.00 -0.122 Cl ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 22