REMARK Name = BDB004297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 1.986 -1.252 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.929 1.364 -2.358 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.117 0.579 -1.799 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.906 1.454 -0.912 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -2.149 1.998 0.223 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.958 2.804 -0.302 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.185 0.926 -0.628 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -4.605 0.447 0.625 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -3.768 0.428 1.675 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -5.893 -0.052 0.834 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -6.825 -0.084 -0.212 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -6.430 0.398 -1.466 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.134 0.890 -1.665 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -8.249 -0.599 0.002 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -9.063 0.396 0.874 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -10.311 -0.316 1.401 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -9.958 -1.407 2.256 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -9.134 -2.320 1.654 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -9.149 -3.604 2.199 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -8.355 -4.598 1.643 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -7.544 -4.329 0.547 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -7.520 -3.039 0.011 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -8.296 -2.009 0.575 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -9.394 1.686 0.134 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -10.379 1.742 -0.864 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.642 2.938 -1.538 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.918 4.087 -1.233 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.931 4.045 -0.252 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.671 2.853 0.427 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -8.403 -5.840 2.204 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -7.752 -6.410 1.762 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 0.770 0.942 -0.464 0.00 0.00 +0.088 C BRANCH 32 42 ATOM 33 C LIG 1 8.372 -0.873 0.775 0.00 0.00 +0.129 A ATOM 34 N LIG 1 7.544 -1.930 0.643 0.00 0.00 -0.207 NA ATOM 35 C LIG 1 6.275 -1.654 0.275 0.00 0.00 +0.237 A ATOM 36 O LIG 1 5.486 -2.780 0.167 0.00 0.00 -0.473 OA ATOM 37 C LIG 1 4.098 -2.472 0.329 0.00 0.00 +0.254 C ATOM 38 C LIG 1 3.662 -1.378 -0.651 0.00 0.00 +0.125 C ATOM 39 N LIG 1 4.449 -0.156 -0.396 0.00 0.00 -0.317 N ATOM 40 C LIG 1 3.999 1.071 -1.065 0.00 0.00 +0.121 C ATOM 41 C LIG 1 2.745 0.818 -1.938 0.00 0.00 +0.103 C ATOM 42 N LIG 1 1.637 0.083 -1.290 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 2.156 -1.052 -0.473 0.00 0.00 +0.110 C ATOM 44 C LIG 1 5.770 -0.362 -0.011 0.00 0.00 +0.093 A ATOM 45 C LIG 1 6.671 0.692 0.161 0.00 0.00 +0.031 A ATOM 46 C LIG 1 7.987 0.443 0.552 0.00 0.00 +0.035 A BRANCH 33 49 ATOM 47 N LIG 1 10.757 -0.543 0.431 0.00 0.00 -0.299 N ATOM 48 H LIG 1 10.491 -0.185 -0.484 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 9.780 -1.173 1.182 0.00 0.00 +0.263 C ATOM 50 O LIG 1 10.039 -1.927 2.112 0.00 0.00 -0.269 OA BRANCH 47 57 ATOM 51 O LIG 1 16.124 0.248 0.622 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.975 -0.186 0.629 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.284 -0.363 -0.543 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.766 -0.031 -1.369 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 12.918 -0.431 -0.655 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.349 -0.141 -1.709 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.161 -0.892 0.595 0.00 0.00 +0.160 C ATOM 58 C LIG 1 12.777 -0.232 1.823 0.00 0.00 +0.041 C ATOM 59 C LIG 1 14.258 -0.572 1.901 0.00 0.00 +0.098 C ENDBRANCH 47 57 ENDBRANCH 33 49 ENDBRANCH 32 42 ENDBRANCH 1 32 TORSDOF 8