REMARK Name = BDB019991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.838 0.710 -1.058 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -2.928 -0.062 -0.630 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.739 -1.309 -0.008 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -1.430 -1.792 0.147 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.333 -1.044 -0.292 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.541 0.206 -0.881 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.880 -2.101 0.470 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -4.668 -1.751 1.572 0.00 0.00 +0.083 A ATOM 9 C LIG 1 -5.734 -2.601 1.914 0.00 0.00 +0.054 A ATOM 10 C LIG 1 -5.964 -3.747 1.172 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -6.973 -4.566 1.488 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -5.135 -4.025 0.106 0.00 0.00 +0.149 A ATOM 13 N LIG 1 -4.103 -3.229 -0.258 0.00 0.00 -0.252 NA BRANCH 8 14 ATOM 14 C LIG 1 -4.398 -0.511 2.371 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -5.152 -0.437 3.506 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.109 -0.395 2.787 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.681 0.631 1.682 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 1.040 -1.567 -0.055 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.004 -1.167 -0.953 0.00 0.00 -0.304 N ATOM 20 H LIG 1 1.753 -0.589 -1.741 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.258 -2.305 0.899 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.412 -1.352 -0.680 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 3.962 -0.196 0.142 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.718 1.146 -0.208 0.00 0.00 +0.027 A ATOM 25 C LIG 1 4.229 2.195 0.564 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 3.876 3.810 0.057 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 4.997 1.916 1.698 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 5.663 3.158 2.697 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 5.250 0.589 2.054 0.00 0.00 +0.022 A ATOM 30 C LIG 1 4.737 -0.458 1.282 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.155 -1.452 -1.989 0.00 0.00 +0.014 C ATOM 32 C LIG 1 4.140 -2.744 -2.771 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.407 -2.290 -2.102 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 34 ATOM 34 C LIG 1 -2.033 2.082 -1.662 0.00 0.00 +0.142 C BRANCH 34 38 ATOM 35 N LIG 1 0.621 3.436 -1.607 0.00 0.00 -0.280 NA ATOM 36 H LIG 1 1.379 4.080 -1.342 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 -0.349 3.683 -0.806 0.00 0.00 +0.149 C ATOM 38 N LIG 1 -1.574 3.096 -0.738 0.00 0.00 -0.305 N ATOM 39 C LIG 1 -2.497 3.674 0.224 0.00 0.00 +0.118 C ATOM 40 C LIG 1 -1.645 4.354 1.295 0.00 0.00 +0.096 C ATOM 41 S LIG 1 -0.154 4.919 0.414 0.00 0.00 -0.089 S ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 8