REMARK Name = BDB052692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 -0.103 0.796 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.892 0.368 0.702 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.025 1.363 0.833 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.793 -0.294 -0.102 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.539 -1.371 -0.642 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.153 0.409 -0.287 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 N LIG 1 4.087 -0.627 -0.708 0.00 0.00 -0.270 N ATOM 8 H LIG 1 3.711 -1.501 -1.061 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 5.432 -0.528 -0.570 0.00 0.00 +0.401 C ATOM 10 O LIG 1 6.024 0.443 -0.125 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 6.009 -1.672 -1.001 0.00 0.00 -0.446 OA BRANCH 11 12 ATOM 12 C LIG 1 7.436 -1.672 -0.902 0.00 0.00 +0.269 C BRANCH 12 13 ATOM 13 C LIG 1 7.957 -3.020 -1.338 0.00 0.00 -0.010 A ATOM 14 C LIG 1 8.976 -3.116 -2.296 0.00 0.00 +0.007 A ATOM 15 C LIG 1 9.471 -4.363 -2.682 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.957 -5.526 -2.112 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.949 -5.444 -1.154 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.453 -4.197 -0.766 0.00 0.00 +0.007 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 3.086 1.531 -1.334 0.00 0.00 +0.033 C BRANCH 19 20 ATOM 20 C LIG 1 2.734 2.894 -0.732 0.00 0.00 +0.026 C BRANCH 20 21 ATOM 21 C LIG 1 2.906 4.013 -1.758 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 N LIG 1 2.559 5.299 -1.159 0.00 0.00 -0.253 NA ATOM 23 C LIG 1 3.432 5.949 -0.490 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 N LIG 1 3.102 7.140 0.054 0.00 0.00 -0.370 N ATOM 25 H LIG 1 2.100 7.285 -0.035 0.00 0.00 +0.159 HD ATOM 26 H LIG 1 3.384 7.205 1.024 0.00 0.00 +0.159 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 N LIG 1 4.710 5.644 -0.178 0.00 0.00 -0.370 N ATOM 28 H LIG 1 5.319 6.452 -0.224 0.00 0.00 +0.159 HD ATOM 29 H LIG 1 5.102 4.867 -0.696 0.00 0.00 +0.159 HD ENDBRANCH 23 27 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 30 N LIG 1 -2.417 -0.205 -0.712 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -2.775 -0.854 -0.018 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -1.290 0.510 -0.367 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -0.973 1.566 -0.914 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -3.434 0.375 -1.583 0.00 0.00 +0.163 C BRANCH 34 37 ATOM 35 N LIG 1 -5.177 2.102 -1.437 0.00 0.00 -0.309 N ATOM 36 H LIG 1 -4.835 2.341 -2.361 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -4.409 1.204 -0.717 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -4.504 1.042 0.498 0.00 0.00 -0.274 OA BRANCH 35 40 ATOM 39 C LIG 1 -6.790 3.845 -1.975 0.00 0.00 +0.031 C ATOM 40 C LIG 1 -6.133 3.045 -0.834 0.00 0.00 +0.026 C ATOM 41 C LIG 1 -7.244 2.301 -0.073 0.00 0.00 +0.031 C ATOM 42 C LIG 1 -5.415 4.029 0.102 0.00 0.00 +0.031 C ENDBRANCH 35 40 ENDBRANCH 34 37 BRANCH 34 43 ATOM 43 C LIG 1 -4.180 -0.693 -2.403 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -4.722 -1.850 -1.591 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -3.961 -3.017 -1.428 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -4.438 -4.072 -0.650 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.682 -3.974 -0.030 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -6.448 -2.820 -0.187 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -5.972 -1.763 -0.963 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 34 43 ENDBRANCH 30 34 ENDBRANCH 1 32 BRANCH 1 50 ATOM 50 C LIG 1 -1.155 0.309 2.119 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 -0.733 -0.559 3.264 0.00 0.00 -0.020 A ATOM 52 C LIG 1 -1.296 -1.828 3.622 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -0.595 -2.295 4.734 0.00 0.00 +0.047 A ATOM 54 C LIG 1 -0.876 -3.523 5.346 0.00 0.00 +0.026 A ATOM 55 C LIG 1 -1.907 -4.297 4.805 0.00 0.00 +0.002 A ATOM 56 C LIG 1 -2.629 -3.857 3.697 0.00 0.00 +0.001 A ATOM 57 N LIG 1 0.347 -1.343 5.049 0.00 0.00 -0.360 N ATOM 58 H LIG 1 1.000 -1.418 5.816 0.00 0.00 +0.165 HD ATOM 59 C LIG 1 -2.336 -2.626 3.098 0.00 0.00 +0.010 A ATOM 60 C LIG 1 0.274 -0.294 4.173 0.00 0.00 +0.087 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20