REMARK Name = BDB004974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.587 -2.678 1.344 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -0.081 -1.862 0.233 0.00 0.00 +0.099 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.966 -1.124 -0.583 0.00 0.00 -0.026 A ATOM 4 C LIG 1 1.689 -0.043 -0.042 0.00 0.00 +0.028 A ATOM 5 C LIG 1 2.674 0.630 -0.778 0.00 0.00 +0.033 A ATOM 6 C LIG 1 2.885 0.237 -2.108 0.00 0.00 +0.023 A ATOM 7 C LIG 1 2.182 -0.835 -2.663 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.234 -1.516 -1.902 0.00 0.00 +0.005 A BRANCH 5 9 ATOM 9 N LIG 1 3.370 1.754 -0.277 0.00 0.00 -0.299 N ATOM 10 H LIG 1 4.143 2.013 -0.879 0.00 0.00 +0.154 HD BRANCH 9 11 ATOM 11 C LIG 1 3.690 2.063 1.066 0.00 0.00 +0.123 A ATOM 12 N LIG 1 3.546 1.156 2.053 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 3.865 1.519 3.314 0.00 0.00 +0.113 A ATOM 14 C LIG 1 4.330 2.774 3.659 0.00 0.00 +0.032 A ATOM 15 C LIG 1 4.483 3.721 2.647 0.00 0.00 +0.059 A ATOM 16 C LIG 1 4.151 3.353 1.336 0.00 0.00 +0.056 A BRANCH 15 17 ATOM 17 C LIG 1 4.945 5.116 2.958 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.599 5.706 1.919 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.913 5.945 3.270 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.803 5.169 4.016 0.00 0.00 -0.166 F ENDBRANCH 15 17 ENDBRANCH 9 11 ENDBRANCH 5 9 ENDBRANCH 2 3 BRANCH 2 21 ATOM 21 N LIG 1 -1.037 -0.895 0.814 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -0.988 -0.979 1.830 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.374 -1.242 0.537 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -2.977 -0.994 -0.710 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -4.292 -1.468 -0.870 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -4.913 -1.244 -2.118 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -4.254 -0.552 -3.155 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -2.969 -0.067 -2.973 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -4.916 -2.105 0.152 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -4.254 -2.241 1.310 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -2.337 -0.285 -1.757 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -3.008 -1.839 1.556 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -6.301 -1.706 -2.437 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -6.830 -1.455 -3.515 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -6.981 -2.424 -1.498 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -6.588 -2.570 -0.573 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -7.938 -2.683 -1.685 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 2 21 TORSDOF 7