REMARK Name = BDB041595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.755 0.722 -0.909 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.190 1.421 -0.161 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.083 2.329 0.644 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.499 0.849 -0.506 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.746 1.206 -0.025 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.860 0.502 -0.503 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.673 -0.528 -1.459 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.396 -0.878 -1.940 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.310 -0.168 -1.437 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.149 -0.308 -1.734 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.415 0.380 -1.548 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.021 0.195 -1.630 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.143 0.962 -0.870 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -2.605 1.932 -0.064 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -3.922 2.176 0.010 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -4.841 1.412 -0.700 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -5.439 -0.588 -2.318 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.705 0.063 -2.937 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.516 -0.658 -4.177 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.144 -0.952 -3.800 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.799 -1.812 -1.447 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -4.749 -2.207 1.468 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -4.138 -2.708 0.266 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.584 -2.571 -1.024 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -3.713 -3.149 -1.828 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -2.685 -3.646 -1.065 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -2.959 -3.383 0.191 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -4.410 3.182 0.870 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -5.030 3.779 0.323 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.332 3.958 1.508 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -3.896 4.943 2.531 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -4.643 6.023 1.877 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -5.244 6.864 1.349 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 2.215 -1.999 -2.929 0.00 0.00 +0.418 C ATOM 35 F LIG 1 1.304 -1.696 -3.896 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.357 -2.336 -3.587 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.767 -3.138 -2.337 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 5.253 0.853 -0.016 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 5.967 -0.323 0.496 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 7.284 0.080 1.075 0.00 0.00 +0.095 C ATOM 41 C LIG 1 6.957 -0.805 2.245 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.390 -0.458 3.643 0.00 0.00 +0.123 C ATOM 43 C LIG 1 7.549 -1.990 3.877 0.00 0.00 +0.032 C ATOM 44 C LIG 1 7.560 -2.187 2.340 0.00 0.00 +0.014 C ATOM 45 C LIG 1 5.498 -0.684 1.870 0.00 0.00 +0.095 C BRANCH 42 46 ATOM 46 O LIG 1 8.595 0.322 3.791 0.00 0.00 -0.391 OA ATOM 47 H LIG 1 9.299 -0.191 3.357 0.00 0.00 +0.210 HD ENDBRANCH 42 46 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 12