REMARK Name = BDB028927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.172 4.532 -0.072 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.530 3.315 -0.519 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.022 2.102 -0.021 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.966 2.017 0.758 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.305 0.950 -0.528 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.416 -0.452 -0.324 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.445 -1.043 -1.117 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.760 -0.049 -1.775 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.277 1.167 -1.420 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.814 2.350 -1.886 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.471 3.370 -1.414 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.305 -1.219 0.531 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.034 -2.297 0.009 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.891 -3.044 0.833 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.988 -2.730 2.199 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.266 -1.649 2.715 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.362 -1.214 4.385 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.433 -0.895 1.885 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.680 -4.176 0.282 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.146 -5.030 1.028 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.916 -4.214 -1.063 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.566 -4.925 -1.376 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.823 -3.397 -1.651 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.782 -3.456 3.054 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.109 -4.254 2.582 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.676 -0.250 -2.718 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.682 -0.110 -2.060 0.00 0.00 +0.237 C ATOM 28 N LIG 1 1.014 1.196 -1.737 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.279 1.897 -1.861 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 1.389 -1.100 -1.882 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.219 1.670 -1.155 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.333 3.025 -0.843 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.067 4.156 -1.139 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.515 3.469 -0.281 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.572 2.670 -0.013 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.479 1.354 -0.305 0.00 0.00 +0.124 A ATOM 37 C LIG 1 3.315 0.842 -0.884 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.566 0.565 -0.037 0.00 0.00 -0.306 N ATOM 39 C LIG 1 6.724 1.131 0.664 0.00 0.00 +0.143 C ATOM 40 C LIG 1 7.545 -0.079 0.956 0.00 0.00 -0.007 A ATOM 41 C LIG 1 6.880 -1.240 0.566 0.00 0.00 -0.023 A ATOM 42 C LIG 1 7.462 -2.477 0.760 0.00 0.00 +0.025 A ATOM 43 C LIG 1 8.718 -2.483 1.351 0.00 0.00 +0.111 A ATOM 44 N LIG 1 9.391 -1.367 1.742 0.00 0.00 -0.263 NA ATOM 45 C LIG 1 8.786 -0.175 1.536 0.00 0.00 +0.116 A ATOM 46 C LIG 1 5.550 -0.901 -0.028 0.00 0.00 +0.142 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7