REMARK Name = BDB025780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.427 -0.870 0.330 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -3.343 0.495 -0.039 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -2.101 1.121 -0.183 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.913 0.412 0.049 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.013 -0.936 0.428 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.090 -1.659 0.677 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.246 -1.573 0.566 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -7.335 -1.405 2.116 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -6.480 -2.614 1.714 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -7.047 -3.155 0.445 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.910 -4.305 0.716 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.990 -3.431 -0.558 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.562 -3.894 -1.906 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -5.090 -2.181 -0.824 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.706 -1.464 0.418 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.975 -2.216 1.652 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.400 1.079 -0.088 0.00 0.00 -0.039 C ATOM 18 C LIG 1 0.614 2.419 0.576 0.00 0.00 +0.051 C ATOM 19 C LIG 1 1.870 3.143 0.058 0.00 0.00 +0.089 C ATOM 20 N LIG 1 3.021 2.231 -0.006 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 2.756 1.141 -0.960 0.00 0.00 +0.112 C ATOM 22 C LIG 1 1.392 0.525 -0.809 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 4.245 2.967 -0.359 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 C LIG 1 5.507 2.142 -0.227 0.00 0.00 -0.033 A ATOM 25 C LIG 1 6.382 1.987 -1.303 0.00 0.00 +0.007 A ATOM 26 C LIG 1 7.553 1.226 -1.167 0.00 0.00 +0.023 A ATOM 27 C LIG 1 7.900 0.594 0.037 0.00 0.00 +0.030 A ATOM 28 C LIG 1 7.008 0.769 1.107 0.00 0.00 +0.023 A ATOM 29 C LIG 1 5.837 1.529 0.985 0.00 0.00 +0.007 A BRANCH 27 30 ATOM 30 N LIG 1 9.051 -0.165 0.159 0.00 0.00 -0.327 N ATOM 31 C LIG 1 9.227 -1.137 1.250 0.00 0.00 +0.120 C ATOM 32 C LIG 1 10.225 -2.244 0.838 0.00 0.00 +0.103 C ATOM 33 N LIG 1 11.578 -1.747 0.506 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 12.268 -2.688 -0.372 0.00 0.00 +0.105 C ATOM 35 C LIG 1 11.524 -0.389 -0.074 0.00 0.00 +0.103 C ATOM 36 C LIG 1 10.192 0.007 -0.755 0.00 0.00 +0.120 C ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 37 ATOM 37 N LIG 1 -4.583 1.146 -0.209 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -5.364 0.521 -0.005 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -4.826 2.450 -0.552 0.00 0.00 +0.250 C ATOM 40 O LIG 1 -4.016 3.316 -0.852 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -6.284 2.752 -0.580 0.00 0.00 +0.065 A ATOM 42 C LIG 1 -7.099 2.898 0.621 0.00 0.00 +0.073 A ATOM 43 C LIG 1 -8.419 3.143 0.492 0.00 0.00 +0.083 A ATOM 44 C LIG 1 -9.039 3.269 -0.851 0.00 0.00 +0.249 A ATOM 45 O LIG 1 -10.239 3.471 -0.979 0.00 0.00 -0.268 OA ATOM 46 N LIG 1 -8.183 3.144 -1.917 0.00 0.00 -0.328 N ATOM 47 H LIG 1 -8.603 3.239 -2.834 0.00 0.00 +0.168 HD ATOM 48 C LIG 1 -6.838 2.891 -1.795 0.00 0.00 +0.099 A BRANCH 42 49 ATOM 49 C LIG 1 -6.435 2.808 1.960 0.00 0.00 +0.418 C ATOM 50 F LIG 1 -5.978 1.557 2.213 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -7.287 3.111 2.976 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -5.384 3.655 2.076 0.00 0.00 -0.166 F ENDBRANCH 42 49 ENDBRANCH 39 41 ENDBRANCH 2 37 TORSDOF 8