REMARK Name = BDB029078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.266 -4.272 0.320 0.00 0.00 +0.086 C ATOM 2 C LIG 1 1.936 -2.917 0.295 0.00 0.00 +0.111 A ATOM 3 N LIG 1 3.040 -2.746 -0.549 0.00 0.00 -0.299 N ATOM 4 C LIG 1 3.532 -3.841 -1.371 0.00 0.00 +0.153 C ATOM 5 C LIG 1 3.709 -1.512 -0.659 0.00 0.00 +0.264 A ATOM 6 O LIG 1 4.648 -1.304 -1.425 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 3.166 -0.485 0.207 0.00 0.00 +0.091 A ATOM 8 C LIG 1 3.494 0.878 0.463 0.00 0.00 +0.018 A ATOM 9 C LIG 1 2.568 1.338 1.387 0.00 0.00 +0.097 A ATOM 10 N LIG 1 1.734 0.297 1.720 0.00 0.00 -0.322 N ATOM 11 C LIG 1 2.095 -0.813 1.003 0.00 0.00 +0.149 A ATOM 12 N LIG 1 1.445 -1.992 1.069 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 4.543 1.716 -0.104 0.00 0.00 +0.031 A ATOM 14 C LIG 1 5.431 2.462 0.690 0.00 0.00 +0.174 A ATOM 15 O LIG 1 5.297 2.402 2.058 0.00 0.00 -0.484 OA ATOM 16 C LIG 1 6.453 2.897 2.739 0.00 0.00 +0.270 C ATOM 17 C LIG 1 6.894 4.214 2.130 0.00 0.00 +0.270 C ATOM 18 O LIG 1 7.327 4.011 0.780 0.00 0.00 -0.482 OA ATOM 19 C LIG 1 6.434 3.230 0.078 0.00 0.00 +0.205 A ATOM 20 C LIG 1 6.599 3.209 -1.312 0.00 0.00 +0.175 A ATOM 21 C LIG 1 5.736 2.459 -2.106 0.00 0.00 +0.082 A ATOM 22 C LIG 1 4.693 1.742 -1.500 0.00 0.00 +0.029 A BRANCH 21 23 ATOM 23 C LIG 1 5.892 2.378 -3.579 0.00 0.00 +0.245 C ATOM 24 O LIG 1 6.147 3.342 -4.286 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 5.728 1.130 -4.124 0.00 0.00 -0.325 N ATOM 26 H LIG 1 5.964 1.038 -5.104 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 5.731 0.294 -3.549 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 7.641 3.910 -1.856 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 8.086 4.359 -1.114 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 8 13 BRANCH 10 30 ATOM 30 C LIG 1 0.674 0.347 2.717 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 -0.760 0.234 2.212 0.00 0.00 +0.237 C ATOM 32 N LIG 1 -0.944 0.086 0.854 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -0.115 -0.077 0.286 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -1.678 0.281 3.035 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -2.161 -0.062 0.140 0.00 0.00 +0.060 A ATOM 36 C LIG 1 -2.100 -0.374 -1.221 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -0.587 -0.575 -2.038 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 -3.295 -0.528 -1.905 0.00 0.00 +0.235 A ATOM 39 F LIG 1 -3.267 -0.834 -3.215 0.00 0.00 -0.182 F ATOM 40 N LIG 1 -4.517 -0.397 -1.344 0.00 0.00 -0.203 NA ATOM 41 C LIG 1 -4.587 -0.085 -0.037 0.00 0.00 +0.126 A ATOM 42 C LIG 1 -3.421 0.095 0.722 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 -5.832 0.067 0.597 0.00 0.00 -0.310 N ATOM 44 C LIG 1 -7.046 0.235 -0.245 0.00 0.00 +0.086 C ATOM 45 C LIG 1 -6.918 1.270 -1.363 0.00 0.00 +0.029 C ATOM 46 C LIG 1 -7.612 -1.128 -0.731 0.00 0.00 +0.106 C ATOM 47 N LIG 1 -7.738 -2.161 0.330 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 -9.047 -2.801 0.316 0.00 0.00 +0.105 C ATOM 49 C LIG 1 -7.402 -1.621 1.658 0.00 0.00 +0.103 C ATOM 50 C LIG 1 -6.005 -0.950 1.674 0.00 0.00 +0.122 C ENDBRANCH 41 43 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 7