REMARK Name = BDB004696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.411 -0.084 -1.467 0.00 0.00 +0.065 A ATOM 2 C LIG 1 2.605 0.097 -0.321 0.00 0.00 +0.088 A ATOM 3 C LIG 1 1.502 -0.765 -0.155 0.00 0.00 +0.043 A ATOM 4 C LIG 1 0.713 -0.571 0.998 0.00 0.00 +0.130 A ATOM 5 N LIG 1 0.984 0.389 1.893 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.040 1.159 1.645 0.00 0.00 +0.223 A ATOM 7 C LIG 1 1.216 -1.758 -1.125 0.00 0.00 +0.046 A ATOM 8 C LIG 1 2.028 -1.912 -2.246 0.00 0.00 +0.128 A ATOM 9 N LIG 1 2.862 1.054 0.595 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 3.127 -1.082 -2.422 0.00 0.00 +0.048 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 4.900 1.800 -0.933 0.00 0.00 -0.325 N ATOM 12 H LIG 1 5.730 2.349 -1.107 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 4.339 1.986 -0.106 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 4.617 0.754 -1.757 0.00 0.00 +0.244 C ATOM 15 O LIG 1 5.343 0.511 -2.715 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 1.722 -2.953 -3.234 0.00 0.00 +0.056 N ATOM 17 O LIG 1 2.316 -2.910 -4.319 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 0.891 -3.815 -2.915 0.00 0.00 -0.126 OA ENDBRANCH 8 16 BRANCH 4 19 ATOM 19 N LIG 1 -0.393 -1.419 1.222 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -0.054 -2.373 1.308 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -1.265 -1.075 2.342 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 -2.233 0.026 1.967 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -3.127 -0.142 0.897 0.00 0.00 +0.017 A ATOM 24 C LIG 1 -4.032 0.872 0.541 0.00 0.00 +0.055 A ATOM 25 C LIG 1 -4.045 2.060 1.286 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -3.161 2.237 2.350 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -2.259 1.228 2.687 0.00 0.00 +0.005 A BRANCH 24 28 ATOM 28 C LIG 1 -4.993 0.667 -0.603 0.00 0.00 +0.417 C ATOM 29 F LIG 1 -5.438 1.833 -1.149 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -6.108 -0.017 -0.225 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -4.452 -0.041 -1.634 0.00 0.00 -0.166 F ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 19 TORSDOF 6