REMARK Name = BDB010540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.101 0.209 -0.598 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.774 1.335 -0.149 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -0.090 1.680 1.004 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.466 2.650 1.853 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -1.585 3.270 1.459 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.302 3.045 0.342 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 1.029 0.934 1.157 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.893 2.078 -0.512 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.101 0.151 0.101 0.00 0.00 +0.201 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.643 1.964 -1.759 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -2.004 2.087 -3.007 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -2.734 1.990 -4.194 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -1.909 2.111 -5.700 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -4.110 1.789 -4.150 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -4.826 1.687 -5.280 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -4.769 1.692 -2.930 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -4.039 1.786 -1.742 0.00 0.00 +0.013 A ENDBRANCH 8 10 BRANCH 5 18 ATOM 18 C LIG 1 -2.068 4.334 2.367 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -1.364 4.621 3.475 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -0.508 4.189 3.782 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -2.017 5.605 4.106 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -1.681 6.133 5.154 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -3.135 5.923 3.375 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -3.132 5.058 2.232 0.00 0.00 -0.051 NA ENDBRANCH 5 18 BRANCH 9 25 ATOM 25 N LIG 1 2.188 -0.610 -0.206 0.00 0.00 -0.289 N ATOM 26 C LIG 1 3.214 -0.833 0.850 0.00 0.00 +0.132 C ATOM 27 C LIG 1 3.869 -2.224 0.593 0.00 0.00 +0.187 C ATOM 28 O LIG 1 4.474 -2.405 -0.699 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 3.990 -1.491 -1.688 0.00 0.00 +0.179 C ATOM 30 C LIG 1 2.499 -1.157 -1.529 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 4.244 0.294 0.995 0.00 0.00 -0.025 A ATOM 32 C LIG 1 5.245 0.190 1.979 0.00 0.00 +0.005 A ATOM 33 C LIG 1 6.199 1.197 2.155 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.163 2.337 1.359 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.170 2.474 0.394 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.218 1.465 0.218 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 9 25 BRANCH 1 37 ATOM 37 C LIG 1 -0.675 -0.810 -1.457 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -2.857 -5.061 -0.150 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.648 -3.984 0.919 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.436 -2.702 0.593 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.565 -1.522 0.147 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.420 -1.976 -0.763 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -0.494 -2.966 -0.035 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.161 -3.693 1.137 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6