REMARK Name = BDB022841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.471 0.104 2.136 0.00 0.00 -0.000 C ATOM 2 C LIG 1 -4.032 -1.314 1.897 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -5.470 -1.119 1.376 0.00 0.00 +0.181 C ATOM 4 C LIG 1 -5.504 0.307 0.753 0.00 0.00 +0.136 C ATOM 5 C LIG 1 -4.066 0.846 0.919 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -3.944 0.707 3.472 0.00 0.00 +0.014 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -6.007 0.372 -0.661 0.00 0.00 +0.078 A ATOM 8 N LIG 1 -7.193 -0.214 -1.055 0.00 0.00 -0.229 N ATOM 9 C LIG 1 -7.400 0.016 -2.383 0.00 0.00 +0.105 A ATOM 10 C LIG 1 -8.576 -0.526 -2.979 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -9.388 -1.210 -2.232 0.00 0.00 -0.217 NA ATOM 12 C LIG 1 -9.084 -1.364 -0.902 0.00 0.00 +0.245 A ATOM 13 C LIG 1 -6.367 0.785 -2.866 0.00 0.00 +0.033 A ATOM 14 N LIG 1 -8.037 -0.918 -0.282 0.00 0.00 -0.154 NA ATOM 15 C LIG 1 -5.494 1.020 -1.778 0.00 0.00 +0.028 A BRANCH 10 16 ATOM 16 N LIG 1 -8.886 -0.381 -4.300 0.00 0.00 -0.341 N ATOM 17 H LIG 1 -9.590 -1.041 -4.608 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.098 -0.302 -4.931 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 4 7 BRANCH 2 19 ATOM 19 O LIG 1 -4.028 -2.139 3.058 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -3.104 -2.225 3.352 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 O LIG 1 -6.412 -1.228 2.459 0.00 0.00 -0.386 OA ATOM 22 H LIG 1 -5.979 -1.837 3.095 0.00 0.00 +0.210 HD ENDBRANCH 3 21 BRANCH 4 23 ATOM 23 O LIG 1 -6.374 1.161 1.501 0.00 0.00 -0.380 OA ATOM 24 H LIG 1 -7.006 0.540 1.922 0.00 0.00 +0.211 HD ENDBRANCH 4 23 BRANCH 1 25 ATOM 25 C LIG 1 -1.921 0.079 2.095 0.00 0.00 +0.014 C BRANCH 25 26 ATOM 26 C LIG 1 -1.251 1.458 2.157 0.00 0.00 +0.036 C BRANCH 26 33 ATOM 27 C LIG 1 4.105 1.029 -0.755 0.00 0.00 +0.128 A ATOM 28 N LIG 1 2.767 1.156 -0.614 0.00 0.00 -0.232 NA ATOM 29 C LIG 1 2.237 1.181 0.623 0.00 0.00 +0.073 A ATOM 30 C LIG 1 3.026 1.079 1.781 0.00 0.00 +0.001 A ATOM 31 C LIG 1 2.430 1.105 3.053 0.00 0.00 +0.010 A ATOM 32 C LIG 1 1.048 1.232 3.180 0.00 0.00 +0.004 A ATOM 33 C LIG 1 0.249 1.341 2.040 0.00 0.00 -0.045 A ATOM 34 C LIG 1 4.407 0.953 1.614 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.862 1.310 0.776 0.00 0.00 +0.032 A ATOM 36 C LIG 1 4.954 0.928 0.333 0.00 0.00 +0.044 A BRANCH 27 38 ATOM 37 C LIG 1 5.710 0.885 -2.702 0.00 0.00 +0.406 C ATOM 38 N LIG 1 4.503 1.020 -2.089 0.00 0.00 -0.236 N ATOM 39 H LIG 1 3.729 1.130 -2.729 0.00 0.00 +0.160 HD ATOM 40 O LIG 1 5.799 0.926 -3.925 0.00 0.00 -0.226 OA BRANCH 37 41 ATOM 41 O LIG 1 6.768 0.701 -1.874 0.00 0.00 -0.450 OA BRANCH 41 42 ATOM 42 C LIG 1 8.028 0.549 -2.541 0.00 0.00 +0.234 C BRANCH 42 43 ATOM 43 C LIG 1 9.114 0.271 -1.505 0.00 0.00 +0.041 C BRANCH 43 44 ATOM 44 C LIG 1 8.867 -0.971 -0.640 0.00 0.00 +0.003 C BRANCH 44 46 ATOM 45 C LIG 1 9.925 -2.655 -2.238 0.00 0.00 +0.004 C ATOM 46 C LIG 1 8.709 -2.288 -1.403 0.00 0.00 -0.003 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 27 38 ENDBRANCH 26 33 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14