REMARK Name = BDB027289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.185 0.996 -1.276 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.953 1.564 -0.921 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.007 2.887 -0.460 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.118 3.655 -0.349 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -3.289 3.110 -0.732 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -3.352 1.793 -1.186 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.474 3.985 -0.612 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.573 3.881 -1.484 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.677 4.722 -1.345 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.706 4.592 -2.194 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.713 5.684 -0.346 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.777 6.487 -0.218 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.643 5.821 0.526 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.533 4.979 0.390 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.290 0.951 -0.974 0.00 0.00 -0.326 N ATOM 16 C LIG 1 0.789 0.352 0.280 0.00 0.00 +0.134 C ATOM 17 C LIG 1 2.343 0.125 0.242 0.00 0.00 +0.092 C ATOM 18 C LIG 1 2.962 0.821 -0.992 0.00 0.00 +0.033 C ATOM 19 C LIG 1 2.266 0.467 -2.314 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.747 0.299 -2.197 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 2.963 0.709 1.462 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 2.888 1.728 1.411 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.412 0.449 2.282 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 2.642 -1.402 0.150 0.00 0.00 +0.158 C ATOM 25 O LIG 1 1.930 -2.130 -0.555 0.00 0.00 -0.295 OA BRANCH 24 26 ATOM 26 C LIG 1 3.835 -2.047 0.862 0.00 0.00 +0.061 C ATOM 27 C LIG 1 5.183 -1.399 0.555 0.00 0.00 +0.039 C ATOM 28 C LIG 1 6.312 -2.089 1.317 0.00 0.00 +0.160 C ATOM 29 O LIG 1 5.967 -2.522 2.632 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 4.825 -1.871 3.180 0.00 0.00 +0.160 C ATOM 31 C LIG 1 3.591 -2.232 2.364 0.00 0.00 +0.039 C ENDBRANCH 24 26 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 32 ATOM 32 C LIG 1 -2.370 -0.445 -1.692 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -1.095 -4.395 0.793 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.679 -3.133 0.596 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -2.347 -2.272 1.446 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -2.669 -1.242 0.691 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -2.214 -1.383 -0.595 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -1.619 -2.612 -0.686 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -1.079 -3.186 -1.773 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -0.541 -4.384 -1.460 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -0.536 -5.021 -0.266 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -1.083 -5.045 2.022 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -1.808 -4.719 2.651 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -0.969 -6.044 1.913 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 8