REMARK Name = BDB047460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.228 3.153 0.623 0.00 0.00 +0.121 A ATOM 2 C LIG 1 2.672 2.069 -0.141 0.00 0.00 +0.059 A ATOM 3 C LIG 1 1.787 1.030 -0.506 0.00 0.00 +0.047 A ATOM 4 C LIG 1 1.927 -0.193 -1.212 0.00 0.00 +0.168 A ATOM 5 C LIG 1 0.688 -0.797 -1.334 0.00 0.00 +0.175 A ATOM 6 N LIG 1 -0.224 0.009 -0.656 0.00 0.00 -0.300 N ATOM 7 C LIG 1 0.442 1.130 -0.142 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -0.004 2.198 0.663 0.00 0.00 +0.030 A ATOM 9 C LIG 1 0.901 3.204 1.030 0.00 0.00 +0.048 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.610 -0.270 -0.460 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -2.560 0.741 -0.624 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -3.920 0.472 -0.420 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.365 -0.806 -0.045 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -3.388 -1.808 0.112 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.028 -1.550 -0.093 0.00 0.00 +0.026 A BRANCH 13 16 ATOM 16 C LIG 1 -5.851 -1.135 0.184 0.00 0.00 -0.013 C ATOM 17 C LIG 1 -6.797 0.069 -0.025 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -6.295 -2.241 -0.798 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -6.056 -1.630 1.632 0.00 0.00 +0.015 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 21 ATOM 20 C LIG 1 2.800 5.201 1.688 0.00 0.00 +0.277 C ATOM 21 O LIG 1 3.194 4.078 0.911 0.00 0.00 -0.495 OA ENDBRANCH 1 21 BRANCH 5 22 ATOM 22 C LIG 1 0.357 -1.972 -2.090 0.00 0.00 +0.358 C ATOM 23 O LIG 1 -0.663 -2.210 -2.717 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 O LIG 1 1.341 -2.894 -2.038 0.00 0.00 -0.476 OA ATOM 25 H LIG 1 1.003 -3.616 -2.605 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 5 22 BRANCH 4 26 ATOM 26 O LIG 1 3.037 -0.698 -1.804 0.00 0.00 -0.453 OA BRANCH 26 27 ATOM 27 C LIG 1 4.251 -0.685 -1.163 0.00 0.00 +0.129 A ATOM 28 C LIG 1 4.393 -1.042 0.180 0.00 0.00 +0.058 A ATOM 29 C LIG 1 5.660 -1.030 0.784 0.00 0.00 +0.058 A ATOM 30 C LIG 1 6.779 -0.686 0.008 0.00 0.00 +0.012 A ATOM 31 C LIG 1 6.634 -0.354 -1.340 0.00 0.00 +0.004 A ATOM 32 C LIG 1 5.370 -0.360 -1.927 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 5.822 -1.424 2.230 0.00 0.00 +0.418 C ATOM 34 F LIG 1 6.848 -0.775 2.849 0.00 0.00 -0.166 F ATOM 35 F LIG 1 6.080 -2.753 2.377 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.717 -1.173 2.986 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 8