REMARK Name = BDB037874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.080 -2.506 0.147 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.894 -1.362 0.114 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.406 -0.069 0.036 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.531 0.799 0.050 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.655 0.069 0.125 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.058 0.227 -0.057 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.780 -0.894 0.728 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.265 -1.225 0.117 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.314 -2.290 0.243 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.145 -3.180 0.019 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.520 2.279 0.028 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.687 2.964 -0.292 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.965 2.436 -0.672 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.947 3.580 -0.705 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.197 4.822 -0.291 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.147 2.434 0.249 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -2.700 4.434 -0.355 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.495 2.912 0.287 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.093 4.923 -1.612 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -1.645 5.315 -2.611 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.322 -2.224 0.220 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.630 -2.551 1.689 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.037 -3.111 1.855 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.406 -3.834 0.685 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.623 -2.978 -0.439 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.614 -1.835 -0.514 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.240 -0.834 0.665 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.688 -1.499 0.047 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.959 0.103 1.363 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.436 0.964 2.059 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.440 0.055 1.216 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.161 1.243 1.400 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.560 1.261 1.272 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.228 0.062 0.978 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.515 -1.126 0.808 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.124 -1.133 0.929 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.330 2.541 1.489 0.00 0.00 +0.417 C ATOM 38 F LIG 1 9.528 2.558 0.840 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.613 2.759 2.802 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.661 3.646 1.058 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.535 0.302 -1.503 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.348 1.562 -2.313 0.00 0.00 +0.004 C ATOM 43 C LIG 1 2.725 1.151 -1.878 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.684 -4.168 -1.581 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.498 -3.881 -0.099 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8