REMARK Name = BDB047234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.992 -0.200 0.263 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.568 1.206 0.850 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.601 1.653 1.922 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -4.050 1.251 1.635 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -4.306 0.821 0.203 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.389 -0.213 -0.270 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.848 -0.998 -1.332 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -5.002 -0.992 -1.750 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.129 1.044 1.453 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.977 0.813 0.634 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.256 0.591 1.312 0.00 0.00 +0.108 C ATOM 12 C LIG 1 3.445 0.516 0.360 0.00 0.00 +0.023 C ATOM 13 C LIG 1 3.207 -0.458 -0.807 0.00 0.00 -0.004 C ATOM 14 C LIG 1 1.788 -0.300 -1.395 0.00 0.00 +0.023 C ATOM 15 C LIG 1 1.039 0.902 -0.827 0.00 0.00 +0.108 C ATOM 16 O LIG 1 0.020 1.066 2.682 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 C LIG 1 3.449 -1.935 -0.424 0.00 0.00 +0.038 C BRANCH 17 18 ATOM 18 C LIG 1 4.870 -2.244 -0.019 0.00 0.00 -0.047 A ATOM 19 C LIG 1 5.912 -2.168 -0.953 0.00 0.00 +0.003 A ATOM 20 C LIG 1 7.225 -2.446 -0.573 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.512 -2.804 0.742 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.484 -2.888 1.679 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.169 -2.614 1.300 0.00 0.00 +0.003 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -2.922 -1.891 -2.039 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -3.030 -3.282 -1.960 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -2.128 -4.053 -2.709 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -1.182 -3.408 -3.491 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -1.082 -2.065 -3.594 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -1.976 -1.335 -2.889 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -4.093 -3.942 -1.127 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -4.269 -3.367 0.092 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -5.306 -3.968 -1.735 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.792 -5.247 -0.858 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -1.693 -1.458 1.126 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -2.206 -3.007 3.039 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -2.552 -1.685 2.366 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -1.657 2.125 -0.260 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.155 3.393 -0.231 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -1.280 4.076 -1.444 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -0.796 5.378 -1.591 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -0.167 6.023 -0.520 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.058 5.342 0.700 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.547 4.037 0.843 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 0.345 7.436 -0.662 0.00 0.00 +0.417 C ATOM 45 F LIG 1 0.678 7.759 -1.944 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.574 8.362 -0.270 0.00 0.00 -0.166 F ATOM 47 F LIG 1 1.461 7.674 0.082 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10