REMARK Name = BDB000479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.085 3.103 -0.294 0.00 0.00 -0.488 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 4.383 2.572 -0.305 0.00 0.00 +0.162 A ATOM 3 C LIG 1 3.049 2.131 -0.202 0.00 0.00 +0.162 A ATOM 4 C LIG 1 2.795 0.775 0.003 0.00 0.00 +0.050 A ATOM 5 C LIG 1 3.852 -0.136 0.093 0.00 0.00 +0.014 A ATOM 6 C LIG 1 5.189 0.278 -0.013 0.00 0.00 +0.011 A ATOM 7 C LIG 1 5.435 1.647 -0.215 0.00 0.00 +0.060 A BRANCH 6 8 ATOM 8 C LIG 1 6.256 -0.741 0.089 0.00 0.00 +0.109 A ATOM 9 S LIG 1 7.928 -0.324 0.171 0.00 0.00 -0.075 S ATOM 10 C LIG 1 8.349 -1.976 0.270 0.00 0.00 +0.079 A ATOM 11 C LIG 1 7.216 -2.769 0.243 0.00 0.00 +0.151 A ATOM 12 N LIG 1 6.026 -2.040 0.141 0.00 0.00 -0.235 NA BRANCH 11 13 ATOM 13 C LIG 1 7.193 -4.268 0.311 0.00 0.00 +0.435 C ATOM 14 F LIG 1 6.401 -4.729 1.313 0.00 0.00 -0.164 F ATOM 15 F LIG 1 8.433 -4.784 0.530 0.00 0.00 -0.164 F ATOM 16 F LIG 1 6.743 -4.826 -0.843 0.00 0.00 -0.164 F ENDBRANCH 11 13 ENDBRANCH 6 8 BRANCH 2 18 ATOM 17 C LIG 1 5.879 4.423 -0.580 0.00 0.00 +0.277 C ATOM 18 O LIG 1 4.553 3.922 -0.500 0.00 0.00 -0.491 OA ENDBRANCH 2 18 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 0.717 2.715 -0.413 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 C LIG 1 0.066 2.645 0.967 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 -1.405 2.260 0.882 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 -1.498 0.948 0.331 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.752 0.424 0.170 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -2.777 -0.856 -0.390 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -3.999 -1.480 -0.588 0.00 0.00 -0.040 A ATOM 26 C LIG 1 -4.247 -2.824 -1.194 0.00 0.00 +0.036 C ATOM 27 C LIG 1 -5.677 -3.097 -0.713 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -6.375 -1.721 -0.617 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -5.201 -0.848 -0.249 0.00 0.00 -0.040 A ATOM 30 C LIG 1 -5.189 0.426 0.295 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.957 1.058 0.511 0.00 0.00 +0.046 A BRANCH 28 32 ATOM 32 C LIG 1 -7.526 -1.752 0.383 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -8.488 -0.622 0.155 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -8.649 0.350 0.873 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -9.219 -0.776 -0.966 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -9.798 0.015 -0.985 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12