REMARK Name = BDB043807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.394 -1.432 1.662 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.207 -0.262 0.496 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.744 -1.410 1.108 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.410 -2.113 1.417 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.447 0.676 0.243 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.711 -0.241 0.139 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -4.365 2.092 0.538 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -4.031 1.102 -0.337 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -3.546 1.451 -1.155 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.662 1.918 1.708 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -4.293 3.277 -0.107 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -3.565 4.762 1.717 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.572 4.519 0.587 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -6.019 4.564 1.091 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.389 5.611 -0.477 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -4.051 -1.282 -0.938 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.471 -2.612 -0.356 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.654 -3.741 -0.484 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.039 -4.956 0.083 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.242 -5.057 0.778 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.070 -3.944 0.899 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.688 -2.728 0.332 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.648 -1.280 0.527 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.595 -0.298 0.751 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.335 0.412 1.428 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.630 -1.978 -0.487 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.465 0.210 -0.319 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 3.439 -0.845 -0.891 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 4.469 -1.403 0.121 0.00 0.00 -0.009 C ATOM 30 C LIG 1 3.850 -2.362 1.156 0.00 0.00 +0.003 C ATOM 31 C LIG 1 4.837 -3.378 1.739 0.00 0.00 +0.000 C ATOM 32 C LIG 1 6.263 -2.852 1.738 0.00 0.00 +0.000 C ATOM 33 C LIG 1 6.740 -2.536 0.321 0.00 0.00 +0.000 C ATOM 34 C LIG 1 5.614 -2.107 -0.624 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 1.597 0.929 -1.396 0.00 0.00 +0.177 C BRANCH 35 36 ATOM 36 C LIG 1 2.403 1.621 -2.505 0.00 0.00 +0.225 C ATOM 37 O LIG 1 1.510 2.244 -3.457 0.00 0.00 -0.443 OA ATOM 38 C LIG 1 2.081 3.417 -3.867 0.00 0.00 +0.403 C ATOM 39 O LIG 1 1.599 4.148 -4.718 0.00 0.00 -0.226 OA ATOM 40 N LIG 1 3.248 3.637 -3.171 0.00 0.00 -0.262 N ATOM 41 C LIG 1 3.284 2.763 -2.038 0.00 0.00 +0.158 C BRANCH 40 42 ATOM 42 C LIG 1 3.938 4.918 -3.191 0.00 0.00 +0.139 C BRANCH 42 43 ATOM 43 C LIG 1 3.268 5.986 -2.322 0.00 0.00 +0.175 C BRANCH 43 44 ATOM 44 O LIG 1 3.539 5.741 -0.942 0.00 0.00 -0.393 OA ATOM 45 H LIG 1 2.997 6.373 -0.438 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 O LIG 1 0.800 1.921 -0.714 0.00 0.00 -0.386 OA ATOM 47 H LIG 1 -0.028 1.474 -0.424 0.00 0.00 +0.210 HD ENDBRANCH 35 46 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 -0.083 -2.671 2.516 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.367 -4.003 1.898 0.00 0.00 +0.038 A ATOM 50 N LIG 1 0.052 -4.383 0.645 0.00 0.00 -0.348 N ATOM 51 H LIG 1 0.530 -3.800 -0.036 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -0.336 -5.677 0.450 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -0.986 -6.146 1.489 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -1.012 -5.118 2.394 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 19