REMARK Name = BDB062731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.832 -0.465 -0.091 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.566 -0.153 -0.617 0.00 0.00 -0.026 A ATOM 3 C LIG 1 0.580 -1.131 -0.635 0.00 0.00 +0.055 C ATOM 4 C LIG 1 1.909 -0.392 -0.529 0.00 0.00 +0.113 C ATOM 5 N LIG 1 2.026 0.666 -1.527 0.00 0.00 -0.289 N ATOM 6 C LIG 1 0.929 1.458 -1.850 0.00 0.00 +0.247 C ATOM 7 O LIG 1 0.980 2.410 -2.624 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.379 1.099 -1.227 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -1.427 2.029 -1.290 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -2.681 1.736 -0.740 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.873 0.477 -0.153 0.00 0.00 +0.014 A ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 -2.795 -3.802 0.785 0.00 0.00 -0.271 N ATOM 13 N LIG 1 -2.300 -3.478 1.993 0.00 0.00 -0.167 NA ATOM 14 C LIG 1 -1.885 -2.200 1.858 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -2.109 -1.742 0.528 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -2.696 -2.799 -0.132 0.00 0.00 +0.117 A BRANCH 14 17 ATOM 17 C LIG 1 -1.260 -1.410 2.976 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -1.969 -0.285 3.261 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -0.000 -1.001 2.654 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -1.151 -2.106 4.140 0.00 0.00 -0.164 F ENDBRANCH 14 17 BRANCH 12 22 ATOM 21 C LIG 1 -4.796 -5.219 1.018 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -3.350 -5.124 0.566 0.00 0.00 +0.140 C ENDBRANCH 12 22 ENDBRANCH 1 15 BRANCH 5 23 ATOM 23 C LIG 1 3.364 1.076 -2.012 0.00 0.00 +0.122 C ATOM 24 C LIG 1 3.667 0.336 -3.320 0.00 0.00 +0.035 C BRANCH 23 25 ATOM 25 C LIG 1 4.450 0.996 -0.937 0.00 0.00 +0.065 A ATOM 26 N LIG 1 4.321 1.867 0.099 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 5.240 1.826 1.085 0.00 0.00 +0.114 A ATOM 28 C LIG 1 6.302 0.945 1.101 0.00 0.00 +0.065 A ATOM 29 C LIG 1 6.435 0.051 0.046 0.00 0.00 +0.123 A ATOM 30 C LIG 1 5.498 0.072 -0.986 0.00 0.00 +0.070 A BRANCH 29 31 ATOM 31 O LIG 1 7.510 -0.789 0.141 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 7.728 -1.690 -0.939 0.00 0.00 +0.277 C ENDBRANCH 29 31 ENDBRANCH 23 25 ENDBRANCH 5 23 BRANCH 10 33 ATOM 33 C LIG 1 -3.800 2.744 -0.837 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -4.423 3.022 0.450 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -3.900 3.766 1.484 0.00 0.00 +0.107 A ATOM 36 C LIG 1 -2.545 4.376 1.472 0.00 0.00 +0.086 C ATOM 37 N LIG 1 -4.766 3.849 2.474 0.00 0.00 -0.241 NA ATOM 38 C LIG 1 -5.870 3.147 2.073 0.00 0.00 +0.130 A ATOM 39 C LIG 1 -5.685 2.631 0.815 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 10 33 TORSDOF 8