REMARK Name = BDB028911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.404 -1.300 1.330 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.932 -0.067 1.608 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.042 0.118 0.811 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.760 1.374 0.922 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.178 2.259 1.841 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.040 1.927 2.565 0.00 0.00 +0.204 A ATOM 7 C LIG 1 3.813 3.545 2.034 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.776 1.631 0.279 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.191 -1.046 0.001 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.390 0.804 2.489 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.155 -1.902 0.347 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.182 -1.368 -1.013 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.538 -1.131 -0.764 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.504 -1.369 -1.754 0.00 0.00 +0.080 A ATOM 15 C LIG 1 6.114 -1.883 -2.994 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.762 -2.150 -3.231 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 4.250 -2.771 -4.762 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 3.799 -1.893 -2.252 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.922 -1.061 -1.446 0.00 0.00 +0.245 C ATOM 20 O LIG 1 8.846 -1.806 -1.738 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.143 0.122 -0.789 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.109 0.402 -0.674 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.426 0.832 -0.703 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.040 -2.086 -3.982 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 6.596 -2.517 -4.734 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.230 -1.874 1.973 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.108 -0.347 0.550 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.207 0.048 0.290 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.122 -1.342 1.511 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -2.147 -1.824 2.005 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.584 0.630 -0.475 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.308 1.652 -1.319 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.017 1.995 -1.532 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.946 1.366 -0.930 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.339 1.907 -1.263 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.209 0.304 -0.064 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.542 -0.063 0.149 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -6.545 -1.896 0.657 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -6.396 -0.398 0.919 0.00 0.00 +0.072 C ATOM 40 N LIG 1 -5.909 0.280 -0.288 0.00 0.00 -0.312 N ATOM 41 C LIG 1 -6.926 1.176 -0.842 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -8.222 0.691 -0.202 0.00 0.00 +0.021 C ATOM 43 C LIG 1 -7.760 0.262 1.183 0.00 0.00 +0.024 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7