REMARK Name = BDB004647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.181 -1.729 -0.118 0.00 0.00 +0.066 A ATOM 2 C LIG 1 -0.144 -1.702 -0.605 0.00 0.00 +0.088 A ATOM 3 C LIG 1 -0.712 -0.443 -0.884 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.048 -0.435 -1.342 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -2.730 -1.568 -1.561 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.105 -2.708 -1.278 0.00 0.00 +0.223 A ATOM 7 C LIG 1 0.054 0.737 -0.711 0.00 0.00 +0.059 A ATOM 8 C LIG 1 1.363 0.679 -0.267 0.00 0.00 +0.122 A ATOM 9 N LIG 1 -0.861 -2.830 -0.802 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.919 -0.546 0.058 0.00 0.00 +0.060 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 1.289 -4.182 -0.012 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.347 -4.213 -0.392 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.750 -5.037 0.264 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 1.897 -2.991 0.252 0.00 0.00 +0.244 C ATOM 15 O LIG 1 3.006 -2.976 0.779 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 -2.669 0.798 -1.626 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -2.563 1.412 -0.823 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.058 0.767 -2.073 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 -5.010 0.862 -0.902 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -5.659 -0.280 -0.415 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -6.533 -0.193 0.671 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -6.776 1.040 1.294 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -6.113 2.181 0.819 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -5.240 2.093 -0.269 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -7.708 1.124 2.479 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -8.797 0.312 2.357 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -7.102 0.765 3.643 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -8.205 2.376 2.685 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 4 16 BRANCH 8 29 ATOM 29 O LIG 1 2.038 1.851 -0.082 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 3.168 1.977 -0.960 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 4.331 2.624 -0.207 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 4.903 1.734 0.900 0.00 0.00 +0.084 C BRANCH 32 33 ATOM 33 N LIG 1 5.475 0.517 0.333 0.00 0.00 -0.314 NA ATOM 34 H LIG 1 6.304 0.725 -0.228 0.00 0.00 +0.122 HD BRANCH 33 35 ATOM 35 C LIG 1 5.845 -0.456 1.368 0.00 0.00 +0.108 C BRANCH 35 36 ATOM 36 C LIG 1 6.589 -1.639 0.735 0.00 0.00 +0.171 C BRANCH 36 37 ATOM 37 O LIG 1 7.833 -1.203 0.177 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 8.377 -0.881 0.915 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 13