REMARK Name = BDB006262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.730 0.718 0.004 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.765 -0.236 0.397 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.321 0.022 -0.417 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.679 -0.434 -0.810 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.045 0.540 -1.895 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.044 1.543 -2.053 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.013 2.506 -2.800 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.003 1.165 -1.130 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.178 1.681 -0.799 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.220 0.427 -2.645 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.619 1.472 -3.587 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -4.737 1.389 -4.326 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -5.196 2.633 -5.421 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -5.622 0.197 -4.197 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -6.657 0.039 -4.834 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -5.194 -0.745 -3.290 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -5.795 -1.555 -3.196 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.045 -0.637 -2.546 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.576 -0.328 0.410 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -3.142 -1.496 0.955 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.994 -1.433 2.062 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.293 -0.202 2.636 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.338 -0.127 4.000 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.752 0.968 2.112 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.901 0.907 1.005 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.711 1.185 0.900 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.277 -0.072 0.745 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 3.975 -0.225 0.429 0.00 0.00 +0.247 A ATOM 29 C LIG 1 3.099 0.833 0.314 0.00 0.00 +0.145 A ATOM 30 C LIG 1 3.666 2.084 0.439 0.00 0.00 +0.149 A ATOM 31 N LIG 1 4.964 2.288 0.749 0.00 0.00 -0.201 NA BRANCH 26 33 ATOM 32 C LIG 1 7.484 2.641 1.332 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.044 1.293 1.231 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.543 -1.489 0.081 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 4.544 -2.497 0.202 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 0.957 -1.222 1.523 0.00 0.00 +0.032 C ATOM 37 C LIG 1 0.176 -0.804 2.771 0.00 0.00 +0.014 C ATOM 38 C LIG 1 0.603 -2.647 1.099 0.00 0.00 +0.014 C ENDBRANCH 2 36 TORSDOF 6