REMARK Name = BDB041123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.350 -1.316 -0.793 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.315 -1.563 -1.521 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.649 -1.681 -1.142 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -1.919 -2.650 -2.099 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.218 -3.003 -2.415 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.126 -4.002 -3.411 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -1.780 -4.190 -3.640 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.296 -2.443 -1.829 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -3.976 -1.499 -0.919 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -1.034 -3.369 -2.849 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.728 -1.110 -0.554 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -5.103 -0.857 -0.218 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.289 0.550 -0.146 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -6.374 1.055 0.602 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -7.279 0.206 1.238 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.121 -1.169 1.143 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.046 -1.691 0.425 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -4.357 1.531 -0.855 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -5.116 2.531 -1.737 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -3.471 2.267 0.155 0.00 0.00 +0.012 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.210 0.027 -0.264 0.00 0.00 +0.138 C BRANCH 21 26 ATOM 22 C LIG 1 3.313 -0.138 1.235 0.00 0.00 +0.146 A ATOM 23 C LIG 1 3.998 0.782 0.422 0.00 0.00 +0.107 A ATOM 24 C LIG 1 3.289 1.502 -0.561 0.00 0.00 +0.032 A ATOM 25 C LIG 1 1.935 1.261 -0.789 0.00 0.00 +0.007 A ATOM 26 C LIG 1 1.256 0.312 -0.025 0.00 0.00 -0.027 A ATOM 27 C LIG 1 1.953 -0.377 0.984 0.00 0.00 +0.053 A BRANCH 23 28 ATOM 28 N LIG 1 5.391 1.064 0.558 0.00 0.00 -0.233 N ATOM 29 C LIG 1 6.460 0.241 0.896 0.00 0.00 +0.043 A ATOM 30 C LIG 1 6.417 -1.240 1.014 0.00 0.00 +0.066 C ATOM 31 C LIG 1 7.560 1.064 1.011 0.00 0.00 +0.057 A ATOM 32 C LIG 1 7.132 2.344 0.597 0.00 0.00 +0.166 A ATOM 33 N LIG 1 5.836 2.316 0.243 0.00 0.00 -0.162 NA BRANCH 32 34 ATOM 34 C LIG 1 7.975 3.585 0.496 0.00 0.00 +0.436 C ATOM 35 F LIG 1 7.541 4.579 1.316 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.272 3.345 0.842 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.007 4.095 -0.764 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 23 28 BRANCH 22 39 ATOM 38 C LIG 1 3.273 -1.557 3.165 0.00 0.00 +0.277 C ATOM 39 O LIG 1 3.986 -0.692 2.289 0.00 0.00 -0.493 OA ENDBRANCH 22 39 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 8