REMARK Name = BDB039977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.507 -0.082 -1.453 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.216 -0.696 -2.694 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.901 -0.766 -3.196 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.109 -0.202 -2.421 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.577 -0.114 -2.685 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -2.099 0.567 -1.508 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -1.070 0.908 -0.623 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.091 1.517 0.429 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.180 0.402 -1.204 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.464 0.477 -0.697 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.483 0.854 -1.349 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.990 1.435 -0.175 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.357 1.756 0.006 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -6.217 1.448 -1.064 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.748 0.856 -2.233 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.393 0.560 -2.373 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.907 2.429 1.360 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.011 3.453 2.106 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.128 4.376 2.233 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.831 3.662 1.188 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.558 1.404 2.299 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.622 0.849 1.638 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -5.614 0.356 2.784 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -5.581 -0.955 2.379 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.438 -1.617 1.433 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -4.563 -1.539 3.069 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -4.011 -0.658 3.867 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -4.672 0.532 3.692 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.591 -1.420 -4.514 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.682 -1.928 -5.147 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.285 -2.455 -4.382 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.011 -0.557 -5.394 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 3.934 -0.016 -0.940 0.00 0.00 +0.119 C BRANCH 33 39 ATOM 34 C LIG 1 6.655 -1.023 0.273 0.00 0.00 +0.070 C ATOM 35 N LIG 1 6.514 -2.489 0.153 0.00 0.00 -0.311 NA ATOM 36 H LIG 1 7.285 -2.870 -0.393 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 5.235 -2.853 -0.469 0.00 0.00 +0.096 C ATOM 38 C LIG 1 4.019 -2.188 0.212 0.00 0.00 +0.100 C ATOM 39 N LIG 1 4.111 -0.719 0.337 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 5.411 -0.383 0.964 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 8.307 0.807 0.953 0.00 0.00 +0.009 C ATOM 42 C LIG 1 8.000 -0.694 0.981 0.00 0.00 +0.001 C ATOM 43 C LIG 1 8.089 -1.211 2.421 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8