REMARK Name = BDB028968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.214 -4.060 -2.338 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -2.698 -3.310 -1.214 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.407 -2.171 -0.812 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.419 -1.759 -1.371 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.800 -1.500 0.318 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.142 -0.353 1.079 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.136 -0.183 2.017 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.220 -1.196 1.850 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.623 -2.005 0.823 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -0.939 -3.088 0.396 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.511 -3.693 -0.602 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.291 0.525 0.977 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -5.588 0.018 1.085 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -5.778 -1.289 1.335 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -6.689 0.864 0.962 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 -8.288 0.222 1.104 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 -6.506 2.236 0.733 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -5.210 2.765 0.633 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -4.110 1.897 0.756 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -4.899 4.208 0.402 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -3.743 4.616 0.376 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.940 5.068 0.223 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.902 4.747 0.269 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.745 6.048 0.082 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.609 3.052 0.617 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 -8.403 2.487 0.705 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.007 -1.375 2.633 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 1.291 -1.156 1.869 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.226 -0.261 0.816 0.00 0.00 -0.282 N ATOM 30 H LIG 1 0.328 0.168 0.608 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 2.325 -1.694 2.267 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 2.270 0.128 -0.057 0.00 0.00 +0.074 A ATOM 33 C LIG 1 1.967 1.078 -1.025 0.00 0.00 +0.163 A ATOM 34 F LIG 1 0.731 1.593 -1.111 0.00 0.00 -0.202 F ATOM 35 C LIG 1 2.954 1.484 -1.896 0.00 0.00 +0.153 A ATOM 36 N LIG 1 4.219 1.007 -1.865 0.00 0.00 -0.237 NA ATOM 37 C LIG 1 4.532 0.080 -0.929 0.00 0.00 +0.123 A ATOM 38 C LIG 1 3.568 -0.380 -0.022 0.00 0.00 +0.069 A BRANCH 37 39 ATOM 39 N LIG 1 5.837 -0.443 -0.881 0.00 0.00 -0.311 N ATOM 40 C LIG 1 6.463 -0.299 0.457 0.00 0.00 +0.134 C ATOM 41 C LIG 1 7.996 -0.290 0.346 0.00 0.00 +0.178 C ATOM 42 O LIG 1 8.497 0.788 -0.462 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 7.630 1.121 -1.564 0.00 0.00 +0.178 C ATOM 44 C LIG 1 6.724 -0.040 -1.995 0.00 0.00 +0.134 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7