REMARK Name = BDB000870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.247 -2.232 -0.571 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.970 -1.916 0.588 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.402 -1.065 1.542 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.136 -0.519 1.382 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.606 -0.841 0.239 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.891 -0.256 0.169 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.336 0.611 1.105 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.529 0.831 2.148 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.320 0.298 2.334 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.031 -1.695 -0.741 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.213 -3.330 -2.697 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.867 -3.067 -1.464 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.726 -0.538 -0.949 0.00 0.00 -0.284 N ATOM 14 H LIG 1 2.657 -1.513 -1.224 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.885 0.098 -1.255 0.00 0.00 +0.120 A ATOM 16 N LIG 1 4.277 1.270 -0.666 0.00 0.00 -0.264 N ATOM 17 H LIG 1 3.779 1.762 0.070 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 5.462 1.737 -1.111 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.826 0.833 -2.036 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.877 -0.212 -2.154 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 7.103 1.003 -2.787 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 8.328 0.741 -1.922 0.00 0.00 +0.223 C ATOM 23 N LIG 1 8.312 1.423 -0.717 0.00 0.00 -0.285 N ATOM 24 H LIG 1 7.433 1.903 -0.510 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 9.240 0.028 -2.335 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 9.298 1.440 0.286 0.00 0.00 +0.039 A ATOM 27 C LIG 1 9.000 2.144 1.459 0.00 0.00 +0.061 A ATOM 28 C LIG 1 9.930 2.204 2.494 0.00 0.00 +0.128 A ATOM 29 F LIG 1 9.627 2.879 3.611 0.00 0.00 -0.205 F ATOM 30 C LIG 1 11.162 1.578 2.390 0.00 0.00 +0.076 A ATOM 31 C LIG 1 11.454 0.885 1.225 0.00 0.00 +0.128 A ATOM 32 F LIG 1 12.641 0.276 1.107 0.00 0.00 -0.205 F ATOM 33 C LIG 1 10.539 0.810 0.174 0.00 0.00 +0.061 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 -3.213 -2.486 0.697 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.041 -2.087 1.790 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -5.408 -2.752 1.636 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -6.178 -2.263 0.400 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 N LIG 1 -6.480 -0.818 0.421 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -7.537 -0.494 1.391 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -7.796 1.013 1.438 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -8.160 1.569 0.058 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -7.101 1.140 -0.967 0.00 0.00 +0.021 C ATOM 43 C LIG 1 -6.864 -0.371 -0.927 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 -8.318 3.090 0.117 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 O LIG 1 -8.791 3.599 -1.123 0.00 0.00 -0.395 OA ATOM 46 H LIG 1 -8.051 3.571 -1.752 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13