REMARK Name = BDB040307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.787 -0.817 1.808 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.442 0.557 1.819 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.193 1.018 1.361 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.286 0.060 0.918 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.103 0.224 0.392 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.534 -1.141 0.124 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.521 -2.059 0.416 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.475 -3.271 0.307 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.622 -1.288 0.921 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.849 -1.755 1.358 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.840 -1.441 -0.357 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.739 -0.408 -0.686 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.052 -0.637 -1.166 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -5.437 -1.982 -1.288 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.570 -3.026 -0.971 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.280 -2.756 -0.517 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.035 0.581 -1.565 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -7.006 0.356 -2.783 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.691 1.788 -3.254 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.547 2.741 -2.817 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.569 1.956 -4.588 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.368 1.685 -2.468 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.685 1.194 -0.298 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.834 0.418 0.256 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -8.854 0.966 0.993 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -9.016 2.342 1.377 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -9.693 -0.057 1.307 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -9.230 -1.172 0.796 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -8.058 -0.876 0.143 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.847 2.482 1.400 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.929 3.300 1.299 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.211 2.832 2.551 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.007 2.851 0.390 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.141 -1.277 2.313 0.00 0.00 +0.119 C BRANCH 34 40 ATOM 35 C LIG 1 6.538 0.201 -0.269 0.00 0.00 +0.073 C ATOM 36 N LIG 1 7.745 0.408 0.581 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 7.775 1.768 1.122 0.00 0.00 +0.105 C ATOM 38 C LIG 1 7.800 -0.579 1.673 0.00 0.00 +0.100 C ATOM 39 C LIG 1 6.501 -0.744 2.504 0.00 0.00 +0.100 C ATOM 40 N LIG 1 5.254 -0.506 1.749 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 5.481 -0.787 0.321 0.00 0.00 +0.104 C BRANCH 35 43 ATOM 42 C LIG 1 7.664 0.947 -2.435 0.00 0.00 +0.009 C ATOM 43 C LIG 1 6.935 -0.199 -1.721 0.00 0.00 +0.001 C ATOM 44 C LIG 1 7.787 -1.471 -1.809 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 8