REMARK Name = BDB040305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.115 -1.048 0.090 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.038 -1.732 0.498 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.300 -2.920 0.516 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.995 -0.719 0.961 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.276 -0.896 1.450 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.007 0.244 1.820 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.410 1.522 1.699 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.101 1.685 1.205 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.410 0.535 0.834 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.033 0.388 0.274 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.593 -1.329 -1.365 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.401 -0.820 -0.794 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.292 -1.626 -0.463 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.395 -2.996 -0.703 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.555 -3.541 -1.253 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.632 -2.719 -1.576 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.877 -0.379 -1.729 0.00 0.00 +0.013 C ATOM 18 C LIG 1 4.554 1.083 -2.220 0.00 0.00 +0.087 C ATOM 19 C LIG 1 4.555 0.545 -3.667 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.088 1.371 -4.594 0.00 0.00 -0.206 F ATOM 21 F LIG 1 3.343 0.169 -4.138 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.464 -0.599 -3.177 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.873 -0.512 -0.555 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 6.394 1.925 1.319 0.00 0.00 +0.151 C ATOM 25 N LIG 1 7.245 1.473 0.251 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.045 0.407 -0.589 0.00 0.00 +0.134 A ATOM 27 N LIG 1 8.071 0.329 -1.411 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 8.934 1.358 -1.123 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 8.426 2.034 -0.121 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -1.469 3.044 1.070 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.201 3.361 -0.226 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.275 3.122 1.722 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -2.232 4.058 1.559 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -5.415 0.103 2.368 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 -6.299 -0.663 1.483 0.00 0.00 -0.296 NA ATOM 36 C LIG 1 -7.511 -1.091 2.209 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -8.622 -1.571 1.254 0.00 0.00 +0.096 C ATOM 38 N LIG 1 -9.107 -0.531 0.330 0.00 0.00 -0.314 NA ATOM 39 H LIG 1 -9.308 -0.978 -0.565 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -8.105 0.526 0.132 0.00 0.00 +0.096 C ATOM 41 C LIG 1 -6.638 0.051 0.234 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 7