REMARK Name = BDB043115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.323 0.538 -1.262 0.00 0.00 +0.201 C ATOM 2 C LIG 1 -1.764 0.988 0.152 0.00 0.00 +0.165 C ATOM 3 N LIG 1 -3.219 0.994 0.370 0.00 0.00 -0.293 N ATOM 4 C LIG 1 -3.678 0.698 1.651 0.00 0.00 +0.249 C ATOM 5 O LIG 1 -2.952 0.362 2.581 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -3.995 1.722 -0.632 0.00 0.00 +0.111 C ATOM 7 C LIG 1 -3.751 1.131 -2.019 0.00 0.00 +0.008 C ATOM 8 C LIG 1 -4.550 1.893 -3.077 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -2.249 1.153 -2.356 0.00 0.00 +0.064 C ENDROOT BRANCH 1 14 ATOM 10 N LIG 1 3.571 -0.095 0.810 0.00 0.00 -0.324 N ATOM 11 C LIG 1 2.269 -0.675 1.168 0.00 0.00 +0.124 C ATOM 12 C LIG 1 1.251 -0.606 0.012 0.00 0.00 +0.127 C ATOM 13 N LIG 1 1.176 0.718 -0.634 0.00 0.00 -0.295 N ATOM 14 C LIG 1 0.123 1.115 -1.470 0.00 0.00 +0.261 C ATOM 15 O LIG 1 0.327 1.978 -2.335 0.00 0.00 -0.271 OA ATOM 16 C LIG 1 2.494 1.301 -0.938 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.472 1.263 0.249 0.00 0.00 +0.124 C BRANCH 10 19 ATOM 18 C LIG 1 5.982 -0.507 0.562 0.00 0.00 +0.142 A ATOM 19 C LIG 1 4.630 -0.892 0.366 0.00 0.00 +0.072 A ATOM 20 C LIG 1 4.412 -2.125 -0.272 0.00 0.00 +0.027 A ATOM 21 C LIG 1 5.469 -2.934 -0.707 0.00 0.00 +0.002 A ATOM 22 C LIG 1 6.782 -2.540 -0.489 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.038 -1.336 0.159 0.00 0.00 +0.047 A BRANCH 18 24 ATOM 24 O LIG 1 6.244 0.630 1.293 0.00 0.00 -0.488 OA BRANCH 24 25 ATOM 25 C LIG 1 7.177 1.538 0.688 0.00 0.00 +0.257 C BRANCH 25 26 ATOM 26 C LIG 1 8.350 1.802 1.638 0.00 0.00 +0.200 C BRANCH 26 28 ATOM 27 C LIG 1 10.293 1.034 0.501 0.00 0.00 +0.194 C ATOM 28 O LIG 1 9.365 0.796 1.550 0.00 0.00 -0.380 OA ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 10 19 ENDBRANCH 1 14 BRANCH 4 29 ATOM 29 C LIG 1 -5.118 0.758 1.935 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -5.644 1.632 2.892 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -7.022 1.575 3.148 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -7.799 0.667 2.444 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -7.303 -0.182 1.520 0.00 0.00 -0.262 NA ATOM 34 C LIG 1 -5.970 -0.132 1.296 0.00 0.00 +0.124 A BRANCH 30 35 ATOM 35 C LIG 1 -4.765 2.599 3.633 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -5.483 3.613 4.202 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.075 2.029 4.654 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.854 3.220 2.834 0.00 0.00 -0.166 F ENDBRANCH 30 35 ENDBRANCH 4 29 BRANCH 1 39 ATOM 39 O LIG 1 -1.136 -0.882 -1.464 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.198 -1.720 -1.327 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -2.601 -2.181 -0.077 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -3.632 -3.120 0.022 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -4.245 -3.632 -1.131 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -3.803 -3.185 -2.386 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -2.770 -2.250 -2.482 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 -5.372 -4.633 -1.032 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -6.594 -4.039 -1.109 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.343 -5.564 -2.026 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.367 -5.334 0.135 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 11