REMARK Name = BDB061358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.268 1.597 -0.682 0.00 0.00 +0.131 A ATOM 2 N LIG 1 -0.939 1.411 -0.651 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.482 0.225 -0.248 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -1.259 -0.781 0.158 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -2.587 -0.595 0.136 0.00 0.00 +0.128 A ATOM 6 C LIG 1 -3.135 0.602 -0.274 0.00 0.00 +0.087 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.422 -1.641 0.576 0.00 0.00 -0.312 N ATOM 8 C LIG 1 -4.706 -2.001 0.024 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -4.507 -3.368 0.704 0.00 0.00 +0.091 C ATOM 10 C LIG 1 -3.007 -3.022 0.677 0.00 0.00 +0.127 C BRANCH 9 11 ATOM 11 N LIG 1 -4.832 -4.567 -0.102 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -4.610 -4.463 -1.542 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -6.218 -4.957 0.166 0.00 0.00 +0.105 C ENDBRANCH 9 11 ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 -2.824 2.834 -1.072 0.00 0.00 -0.283 N ATOM 15 H LIG 1 -3.682 2.712 -1.597 0.00 0.00 +0.155 HD BRANCH 14 21 ATOM 16 C LIG 1 0.325 6.680 -1.239 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -0.779 5.706 -1.363 0.00 0.00 +0.035 A ATOM 18 N LIG 1 -1.909 5.963 -2.085 0.00 0.00 -0.280 N ATOM 19 H LIG 1 -2.141 6.801 -2.607 0.00 0.00 +0.189 HD ATOM 20 N LIG 1 -2.801 4.960 -2.069 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 -2.218 4.011 -1.331 0.00 0.00 +0.146 A ATOM 22 C LIG 1 -0.957 4.438 -0.856 0.00 0.00 +0.068 A ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 3 23 ATOM 23 N LIG 1 0.900 0.087 -0.259 0.00 0.00 -0.309 N ATOM 24 H LIG 1 1.264 1.032 -0.319 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 1.450 -0.759 0.801 0.00 0.00 +0.092 C ATOM 26 C LIG 1 2.918 -0.388 1.092 0.00 0.00 +0.130 C ATOM 27 N LIG 1 3.711 -1.191 0.166 0.00 0.00 -0.296 N ATOM 28 C LIG 1 5.013 -0.987 -0.239 0.00 0.00 +0.249 C ATOM 29 O LIG 1 5.544 -1.612 -1.153 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 2.880 -2.187 -0.488 0.00 0.00 +0.110 C ATOM 31 C LIG 1 1.588 -2.206 0.317 0.00 0.00 +0.043 C BRANCH 28 32 ATOM 32 C LIG 1 5.804 0.070 0.413 0.00 0.00 +0.073 A ATOM 33 C LIG 1 6.058 0.044 1.782 0.00 0.00 +0.154 A ATOM 34 F LIG 1 5.569 -0.946 2.545 0.00 0.00 -0.203 F ATOM 35 C LIG 1 6.833 1.048 2.360 0.00 0.00 +0.077 A ATOM 36 CL LIG 1 7.142 1.048 4.054 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 7.369 2.069 1.570 0.00 0.00 +0.023 A ATOM 38 C LIG 1 7.135 2.080 0.193 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.358 1.077 -0.388 0.00 0.00 +0.016 A ENDBRANCH 28 32 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 7