REMARK Name = BDB037509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.808 -2.657 -0.632 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.417 -2.612 -0.781 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.655 -1.460 -0.770 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.643 -1.849 -1.208 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.659 -3.173 -1.459 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.225 -0.125 -0.444 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.742 -0.121 -0.712 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.493 -3.643 -0.912 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.466 -1.446 -0.357 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.635 -1.416 0.049 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.807 0.158 0.997 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.241 -0.609 2.095 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.846 -0.282 3.394 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.026 0.817 3.608 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.345 1.132 4.855 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.410 1.597 2.546 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.025 1.267 1.246 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.506 -4.969 -0.400 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.336 -5.934 -0.972 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.362 -7.232 -0.458 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.430 -7.565 0.641 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.242 -6.599 1.235 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.277 -5.300 0.724 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.799 -0.962 -1.480 0.00 0.00 +0.268 C ATOM 25 N LIG 1 3.090 -1.507 -1.524 0.00 0.00 -0.283 N ATOM 26 C LIG 1 3.433 -2.799 -0.943 0.00 0.00 +0.133 C ATOM 27 O LIG 1 1.619 0.238 -1.682 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 4.199 -0.736 -2.115 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 3.870 -0.020 -3.374 0.00 0.00 +0.085 C ATOM 30 N LIG 1 3.667 0.527 -4.378 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.965 0.159 -1.121 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 4.155 1.303 -0.501 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 4.965 2.112 0.448 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 4.044 2.715 1.429 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 35 C LIG 1 5.643 3.217 -0.280 0.00 0.00 +0.108 C ATOM 36 C LIG 1 6.596 4.008 0.646 0.00 0.00 +0.181 C ATOM 37 O LIG 1 7.669 3.888 -0.330 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.966 2.761 -0.925 0.00 0.00 +0.181 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 39 ATOM 39 N LIG 1 -3.471 0.983 -0.079 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -4.346 0.729 0.370 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.266 2.288 -0.458 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -2.423 2.622 -1.282 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.156 3.305 0.163 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -4.414 4.487 -0.544 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -5.248 5.479 -0.002 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -5.798 5.277 1.273 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -5.530 4.108 1.988 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.709 3.123 1.437 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -5.511 6.752 -0.768 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -6.633 7.405 -0.352 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.494 7.648 -0.651 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -5.680 6.543 -2.103 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 7 39 BRANCH 1 54 ATOM 53 C LIG 1 -4.428 -3.685 -2.199 0.00 0.00 +0.025 C ATOM 54 C LIG 1 -3.660 -3.820 -0.889 0.00 0.00 +0.112 C ENDBRANCH 1 54 TORSDOF 13