REMARK Name = BDB052065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.913 0.419 0.717 0.00 0.00 +0.117 A ATOM 2 S LIG 1 0.377 1.839 -0.100 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -1.163 1.117 -0.348 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.164 -0.150 0.215 0.00 0.00 +0.088 A ATOM 5 N LIG 1 0.010 -0.532 0.844 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.221 1.862 -1.032 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -3.431 2.132 -0.380 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.465 2.798 -1.051 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -4.314 3.198 -2.385 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.100 2.953 -3.030 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.063 2.286 -2.359 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -5.417 3.809 -2.930 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.410 4.055 -4.329 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.480 4.978 -4.647 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -5.179 2.921 -5.029 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -6.623 4.532 -4.690 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.305 -1.041 0.197 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.971 -1.351 1.379 0.00 0.00 +0.124 A ATOM 19 N LIG 1 -4.086 -2.119 1.443 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -4.523 -2.632 0.270 0.00 0.00 +0.215 A ATOM 21 C LIG 1 -3.900 -2.434 -0.952 0.00 0.00 +0.068 A ATOM 22 C LIG 1 -2.780 -1.605 -0.991 0.00 0.00 +0.017 A BRANCH 20 23 ATOM 23 O LIG 1 -5.631 -3.449 0.294 0.00 0.00 -0.474 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.755 -2.775 0.894 0.00 0.00 +0.169 C ATOM 25 C LIG 1 -7.966 -3.079 0.008 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -6.981 -3.299 2.311 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 27 ATOM 27 C LIG 1 2.307 0.340 1.269 0.00 0.00 +0.291 C BRANCH 27 28 ATOM 28 O LIG 1 3.206 0.302 0.158 0.00 0.00 -0.485 OA BRANCH 28 34 ATOM 29 C LIG 1 7.670 0.622 -1.706 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.786 0.444 -0.504 0.00 0.00 -0.005 A ATOM 31 C LIG 1 7.335 0.305 0.779 0.00 0.00 +0.124 A ATOM 32 C LIG 1 6.495 0.193 1.891 0.00 0.00 +0.049 A ATOM 33 C LIG 1 5.103 0.178 1.728 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.543 0.296 0.454 0.00 0.00 +0.122 A ATOM 35 C LIG 1 5.388 0.427 -0.653 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 8.700 0.360 0.893 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 9.268 -0.677 1.691 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 9.658 -0.242 3.097 0.00 0.00 +0.343 C ATOM 39 O LIG 1 9.522 0.859 3.607 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 10.215 -1.253 3.808 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 10.445 -0.834 4.661 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13