REMARK Name = BDB006275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.048 1.190 1.244 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.150 0.117 1.046 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.678 0.546 0.027 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.859 0.172 -0.801 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.202 1.479 -1.450 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.290 2.507 -1.095 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.269 3.677 -1.444 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.377 1.883 -0.166 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.612 2.321 0.598 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.292 1.637 -2.312 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.416 0.605 -2.332 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.479 -0.340 -1.553 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.417 0.793 -3.257 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.153 0.097 -3.256 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -5.495 1.874 -4.095 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -4.548 2.817 -4.062 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -4.612 4.176 -5.115 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -3.433 2.686 -3.151 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.373 -0.875 -1.792 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -0.358 -0.621 -2.735 0.00 0.00 +0.007 A ATOM 21 C LIG 1 0.046 -1.609 -3.638 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.565 -2.859 -3.617 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -0.065 -4.072 -4.729 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.577 -3.132 -2.703 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.980 -2.144 -1.800 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 4.395 1.628 3.592 0.00 0.00 +0.321 A ATOM 27 N LIG 1 4.207 0.419 3.042 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 3.124 0.282 2.248 0.00 0.00 +0.247 A ATOM 29 C LIG 1 2.215 1.294 2.031 0.00 0.00 +0.145 A ATOM 30 C LIG 1 2.541 2.507 2.602 0.00 0.00 +0.149 A ATOM 31 N LIG 1 3.615 2.695 3.395 0.00 0.00 -0.201 NA BRANCH 26 33 ATOM 32 C LIG 1 6.201 0.665 4.718 0.00 0.00 +0.280 C ATOM 33 O LIG 1 5.473 1.849 4.420 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 2.996 -0.894 1.541 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 4.068 -1.813 1.732 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 0.078 -1.116 1.911 0.00 0.00 +0.032 C ATOM 37 C LIG 1 -1.255 -1.168 2.667 0.00 0.00 +0.014 C ATOM 38 C LIG 1 0.280 -2.403 1.113 0.00 0.00 +0.014 C ENDBRANCH 2 36 TORSDOF 6