REMARK Name = BDB045192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 -2.180 0.200 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.511 -0.963 0.802 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.654 -0.836 1.569 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.519 -1.922 1.741 0.00 0.00 -0.047 A ATOM 5 C LIG 1 1.198 -3.142 1.135 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.035 -3.265 0.373 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.926 -2.449 -0.566 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.863 -1.400 -0.819 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -3.892 -1.304 0.305 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -4.012 1.735 1.754 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -4.836 1.071 0.730 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -4.821 -0.163 0.115 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.851 -0.234 -0.795 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.453 0.937 -0.702 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -5.878 1.785 0.210 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -7.620 1.435 -1.425 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -8.132 2.724 -1.214 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.254 3.172 -1.919 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -9.876 2.337 -2.845 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.380 1.054 -3.067 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.260 0.607 -2.361 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 2.787 -1.783 2.550 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 4.037 -1.659 1.666 0.00 0.00 +0.026 C ATOM 24 C LIG 1 5.348 -1.678 2.475 0.00 0.00 +0.120 C ATOM 25 C LIG 1 6.318 -0.923 1.567 0.00 0.00 +0.123 C ATOM 26 N LIG 1 5.476 0.086 0.957 0.00 0.00 -0.299 N ATOM 27 C LIG 1 4.081 -0.314 0.912 0.00 0.00 +0.112 C BRANCH 26 28 ATOM 28 C LIG 1 5.985 0.908 -0.014 0.00 0.00 +0.218 A ATOM 29 N LIG 1 5.133 1.638 -0.749 0.00 0.00 -0.210 NA ATOM 30 C LIG 1 5.639 2.472 -1.694 0.00 0.00 +0.149 A ATOM 31 C LIG 1 6.998 2.579 -1.915 0.00 0.00 +0.052 A ATOM 32 C LIG 1 7.795 1.800 -1.119 0.00 0.00 +0.116 A ATOM 33 N LIG 1 7.315 0.972 -0.176 0.00 0.00 -0.223 NA BRANCH 30 34 ATOM 34 C LIG 1 4.689 3.294 -2.544 0.00 0.00 +0.434 C ATOM 35 F LIG 1 4.668 2.882 -3.845 0.00 0.00 -0.164 F ATOM 36 F LIG 1 5.039 4.614 -2.589 0.00 0.00 -0.164 F ATOM 37 F LIG 1 3.392 3.272 -2.125 0.00 0.00 -0.164 F ENDBRANCH 30 34 ENDBRANCH 26 28 BRANCH 24 38 ATOM 38 C LIG 1 5.910 -3.046 2.754 0.00 0.00 +0.310 C ATOM 39 O LIG 1 7.092 -3.332 2.857 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 4.976 -3.992 2.961 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 5.494 -4.800 3.163 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11