REMARK Name = BDB061357 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.248 1.976 0.794 0.00 0.00 +0.131 A ATOM 2 N LIG 1 -1.063 2.111 1.407 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.380 1.003 1.695 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -0.780 -0.226 1.367 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -1.940 -0.370 0.711 0.00 0.00 +0.128 A ATOM 6 C LIG 1 -2.717 0.732 0.415 0.00 0.00 +0.087 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.381 -1.658 0.340 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -1.603 -2.740 0.985 0.00 0.00 +0.122 C ATOM 9 C LIG 1 -2.172 -4.125 0.595 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -2.291 -4.369 -0.862 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -0.983 -4.569 -1.479 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.022 -3.239 -1.476 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.491 -1.827 -1.124 0.00 0.00 +0.122 C ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 -3.029 3.103 0.456 0.00 0.00 -0.283 N ATOM 15 H LIG 1 -4.018 2.921 0.576 0.00 0.00 +0.155 HD BRANCH 14 21 ATOM 16 C LIG 1 -0.695 7.491 0.627 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -1.634 6.351 0.590 0.00 0.00 +0.035 A ATOM 18 N LIG 1 -2.990 6.512 0.616 0.00 0.00 -0.280 N ATOM 19 H LIG 1 -3.516 7.378 0.664 0.00 0.00 +0.189 HD ATOM 20 N LIG 1 -3.672 5.358 0.561 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 -2.727 4.415 0.527 0.00 0.00 +0.146 A ATOM 22 C LIG 1 -1.435 4.989 0.526 0.00 0.00 +0.068 A ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 3 23 ATOM 23 N LIG 1 0.826 1.206 2.339 0.00 0.00 -0.309 N ATOM 24 H LIG 1 1.020 2.199 2.262 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 1.958 0.325 2.094 0.00 0.00 +0.092 C ATOM 26 C LIG 1 2.247 -0.037 0.630 0.00 0.00 +0.130 C ATOM 27 N LIG 1 2.914 -1.336 0.696 0.00 0.00 -0.296 N ATOM 28 C LIG 1 3.365 -2.104 -0.358 0.00 0.00 +0.249 C ATOM 29 O LIG 1 3.765 -3.259 -0.235 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 2.897 -1.865 2.050 0.00 0.00 +0.110 C ATOM 31 C LIG 1 1.868 -1.028 2.797 0.00 0.00 +0.043 C BRANCH 28 32 ATOM 32 C LIG 1 3.311 -1.544 -1.717 0.00 0.00 +0.073 A ATOM 33 C LIG 1 4.076 -0.434 -2.066 0.00 0.00 +0.154 A ATOM 34 F LIG 1 4.865 0.158 -1.155 0.00 0.00 -0.203 F ATOM 35 C LIG 1 4.023 0.058 -3.369 0.00 0.00 +0.077 A ATOM 36 CL LIG 1 4.942 1.444 -3.818 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 3.221 -0.568 -4.327 0.00 0.00 +0.023 A ATOM 38 C LIG 1 2.476 -1.699 -3.982 0.00 0.00 +0.002 A ATOM 39 C LIG 1 2.526 -2.193 -2.678 0.00 0.00 +0.016 A ENDBRANCH 28 32 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 6