REMARK Name = BDB000022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.026 -0.833 -0.381 0.00 0.00 +0.085 A ATOM 2 C LIG 1 2.093 -1.609 0.119 0.00 0.00 +0.044 A ATOM 3 C LIG 1 2.215 -2.905 0.665 0.00 0.00 +0.144 A ATOM 4 N LIG 1 3.465 -3.203 1.020 0.00 0.00 -0.178 NA ATOM 5 N LIG 1 4.167 -2.100 0.684 0.00 0.00 -0.260 N ATOM 6 C LIG 1 3.391 -1.099 0.137 0.00 0.00 +0.071 A ATOM 7 C LIG 1 3.688 0.184 -0.343 0.00 0.00 +0.032 A ATOM 8 C LIG 1 2.635 0.956 -0.845 0.00 0.00 +0.050 A ATOM 9 C LIG 1 1.324 0.469 -0.856 0.00 0.00 +0.150 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 5.601 -2.092 0.958 0.00 0.00 +0.112 C ATOM 11 C LIG 1 6.452 -1.962 -0.314 0.00 0.00 +0.055 C ATOM 12 C LIG 1 7.756 -1.228 -0.035 0.00 0.00 +0.162 C ATOM 13 O LIG 1 8.264 -1.617 1.234 0.00 0.00 -0.380 OA ATOM 14 C LIG 1 7.478 -1.146 2.329 0.00 0.00 +0.162 C ATOM 15 C LIG 1 5.987 -1.058 2.016 0.00 0.00 +0.055 C ENDBRANCH 5 10 BRANCH 1 16 ATOM 16 N LIG 1 -0.315 -1.302 -0.374 0.00 0.00 -0.310 N ATOM 17 H LIG 1 -0.756 -1.050 -1.269 0.00 0.00 +0.152 HD BRANCH 16 26 ATOM 18 N LIG 1 -4.646 -0.729 -0.486 0.00 0.00 -0.222 N ATOM 19 C LIG 1 -3.325 -0.887 -0.804 0.00 0.00 +0.256 C ATOM 20 O LIG 1 -2.802 -0.935 -1.903 0.00 0.00 -0.269 OA ATOM 21 C LIG 1 -2.582 -0.925 0.454 0.00 0.00 +0.071 A ATOM 22 C LIG 1 -3.498 -0.735 1.474 0.00 0.00 +0.051 A ATOM 23 C LIG 1 -3.122 -0.686 2.800 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -1.763 -0.841 3.076 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -0.828 -1.031 2.034 0.00 0.00 +0.024 A ATOM 26 C LIG 1 -1.221 -1.058 0.685 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -4.817 -0.597 0.863 0.00 0.00 +0.255 C ATOM 28 O LIG 1 -5.844 -0.402 1.484 0.00 0.00 -0.270 OA BRANCH 18 35 ATOM 29 O LIG 1 -9.529 0.439 -0.244 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 -8.398 0.169 -0.638 0.00 0.00 +0.219 C ATOM 31 N LIG 1 -8.059 -1.118 -0.967 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -8.770 -1.807 -0.760 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -6.802 -1.620 -1.196 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -6.588 -2.829 -1.118 0.00 0.00 -0.273 OA ATOM 35 C LIG 1 -5.697 -0.606 -1.485 0.00 0.00 +0.171 C ATOM 36 C LIG 1 -6.215 0.814 -1.704 0.00 0.00 +0.041 C ATOM 37 C LIG 1 -7.312 1.213 -0.734 0.00 0.00 +0.098 C ENDBRANCH 18 35 ENDBRANCH 16 26 ENDBRANCH 1 16 BRANCH 9 38 ATOM 38 O LIG 1 0.246 1.175 -1.369 0.00 0.00 -0.453 OA BRANCH 38 39 ATOM 39 C LIG 1 0.327 2.546 -1.398 0.00 0.00 +0.147 A ATOM 40 C LIG 1 0.101 3.333 -0.264 0.00 0.00 +0.083 A ATOM 41 CL LIG 1 -0.282 2.639 1.268 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 0.162 4.724 -0.366 0.00 0.00 +0.024 A ATOM 43 C LIG 1 0.427 5.326 -1.598 0.00 0.00 +0.002 A ATOM 44 C LIG 1 0.622 4.539 -2.734 0.00 0.00 +0.004 A ATOM 45 C LIG 1 0.562 3.149 -2.637 0.00 0.00 +0.048 A ENDBRANCH 38 39 ENDBRANCH 9 38 TORSDOF 6