REMARK Name = BDB063446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.858 -2.632 1.428 0.00 0.00 -0.283 N ATOM 2 H LIG 1 0.970 -3.412 2.058 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.311 -1.310 1.728 0.00 0.00 +0.132 A ATOM 4 C LIG 1 4.337 -0.278 0.778 0.00 0.00 +0.059 A ATOM 5 C LIG 1 3.184 -0.072 0.008 0.00 0.00 +0.017 A ATOM 6 C LIG 1 2.032 -0.847 0.198 0.00 0.00 +0.024 A ATOM 7 C LIG 1 1.987 -1.854 1.162 0.00 0.00 +0.037 A ATOM 8 C LIG 1 3.142 -2.062 1.933 0.00 0.00 +0.069 A BRANCH 4 9 ATOM 9 C LIG 1 5.502 0.585 0.545 0.00 0.00 +0.143 A ATOM 10 N LIG 1 6.590 0.649 1.389 0.00 0.00 -0.338 N ATOM 11 H LIG 1 6.686 0.095 2.229 0.00 0.00 +0.167 HD ATOM 12 C LIG 1 7.499 1.538 0.880 0.00 0.00 +0.069 A ATOM 13 C LIG 1 6.895 2.013 -0.279 0.00 0.00 +0.092 A ATOM 14 C LIG 1 7.560 2.962 -1.067 0.00 0.00 +0.071 A ATOM 15 C LIG 1 8.819 3.390 -0.651 0.00 0.00 +0.161 A ATOM 16 C LIG 1 9.406 2.893 0.511 0.00 0.00 +0.160 A ATOM 17 F LIG 1 10.625 3.315 0.871 0.00 0.00 -0.202 F ATOM 18 F LIG 1 9.475 4.294 -1.394 0.00 0.00 -0.202 F ATOM 19 C LIG 1 8.760 1.950 1.314 0.00 0.00 +0.069 A ATOM 20 N LIG 1 5.672 1.421 -0.466 0.00 0.00 -0.228 NA ENDBRANCH 4 9 BRANCH 3 22 ATOM 21 C LIG 1 5.899 -2.887 2.356 0.00 0.00 +0.277 C ATOM 22 O LIG 1 5.422 -1.546 2.507 0.00 0.00 -0.494 OA ENDBRANCH 3 22 ENDBRANCH 1 7 BRANCH 1 23 ATOM 23 C LIG 1 -0.444 -2.659 0.934 0.00 0.00 +0.221 A ATOM 24 N LIG 1 -0.901 -1.735 0.077 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 -2.184 -1.804 -0.332 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -3.005 -2.834 0.094 0.00 0.00 +0.064 A ATOM 27 C LIG 1 -2.458 -3.739 0.966 0.00 0.00 +0.118 A ATOM 28 N LIG 1 -1.194 -3.667 1.404 0.00 0.00 -0.223 NA BRANCH 25 29 ATOM 29 N LIG 1 -2.710 -0.841 -1.238 0.00 0.00 -0.288 N ATOM 30 C LIG 1 -1.714 0.147 -1.671 0.00 0.00 +0.137 C BRANCH 29 31 ATOM 31 C LIG 1 -4.008 -0.245 -1.121 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -4.736 0.007 -2.313 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -6.000 0.586 -2.115 0.00 0.00 +0.095 A ATOM 34 C LIG 1 -6.478 0.886 -0.789 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -7.731 1.435 -0.921 0.00 0.00 +0.044 A ATOM 36 N LIG 1 -7.942 1.456 -2.280 0.00 0.00 -0.270 N ATOM 37 C LIG 1 -9.112 1.957 -2.966 0.00 0.00 +0.172 C ATOM 38 C LIG 1 -8.718 1.936 0.067 0.00 0.00 +0.066 C ATOM 39 C LIG 1 -5.803 0.666 0.407 0.00 0.00 +0.013 A ATOM 40 N LIG 1 -6.931 0.944 -3.012 0.00 0.00 -0.171 NA ATOM 41 C LIG 1 -4.536 0.085 0.179 0.00 0.00 +0.024 A ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 1 23 TORSDOF 6