REMARK Name = BDB044163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.452 -0.555 -0.482 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -0.922 -0.766 -1.358 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.834 -0.976 -0.258 0.00 0.00 +0.217 C ATOM 4 O LIG 1 1.488 -0.603 0.713 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.380 -1.921 -1.323 0.00 0.00 +0.088 C BRANCH 5 6 ATOM 6 C LIG 1 0.718 -3.312 -1.243 0.00 0.00 +0.049 C BRANCH 6 7 ATOM 7 C LIG 1 1.111 -4.163 -0.047 0.00 0.00 -0.039 A ATOM 8 C LIG 1 2.112 -5.179 -0.105 0.00 0.00 -0.015 A ATOM 9 C LIG 1 2.417 -5.900 1.080 0.00 0.00 -0.018 A ATOM 10 C LIG 1 3.398 -6.906 1.064 0.00 0.00 +0.008 A ATOM 11 C LIG 1 4.089 -7.220 -0.103 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.804 -6.532 -1.274 0.00 0.00 +0.001 A ATOM 13 C LIG 1 1.740 -5.614 2.273 0.00 0.00 +0.008 A ATOM 14 C LIG 1 0.761 -4.629 2.319 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.832 -5.527 -1.274 0.00 0.00 +0.009 A ATOM 16 C LIG 1 0.448 -3.913 1.169 0.00 0.00 +0.004 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 17 ATOM 17 C LIG 1 2.912 -1.954 -1.248 0.00 0.00 +0.108 C BRANCH 17 18 ATOM 18 C LIG 1 3.504 -0.573 -1.476 0.00 0.00 +0.214 C ATOM 19 N LIG 1 4.773 -0.431 -0.963 0.00 0.00 -0.315 N ATOM 20 H LIG 1 5.108 -1.140 -0.321 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.915 0.320 -2.082 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 5.446 0.854 -0.952 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 4.867 1.798 0.106 0.00 0.00 +0.054 C BRANCH 23 24 ATOM 24 C LIG 1 5.654 3.081 0.201 0.00 0.00 -0.046 A ATOM 25 C LIG 1 5.448 4.108 -0.733 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.185 5.291 -0.653 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.133 5.456 0.357 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.347 4.439 1.289 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.612 3.255 1.211 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 5 17 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 -1.052 0.517 0.307 0.00 0.00 +0.165 C BRANCH 30 33 ATOM 31 N LIG 1 -3.289 1.280 0.976 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -2.828 1.495 1.858 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -2.578 0.499 0.088 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -3.104 -0.167 -0.801 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.758 1.226 1.073 0.00 0.00 +0.113 C BRANCH 35 36 ATOM 36 C LIG 1 -5.404 2.346 0.225 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -5.388 2.134 -1.302 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -5.889 3.402 -2.002 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -6.249 0.943 -1.731 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -5.181 1.382 2.561 0.00 0.00 +0.243 C BRANCH 40 41 ATOM 41 C LIG 1 -6.515 0.661 2.809 0.00 0.00 +0.338 C ATOM 42 O LIG 1 -7.462 0.632 2.035 0.00 0.00 -0.248 OA BRANCH 41 44 ATOM 43 C LIG 1 -7.705 -0.615 4.375 0.00 0.00 +0.280 C ATOM 44 O LIG 1 -6.506 0.095 4.058 0.00 0.00 -0.466 OA ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 O LIG 1 -4.121 0.886 3.402 0.00 0.00 -0.379 OA ATOM 46 H LIG 1 -4.535 0.687 4.265 0.00 0.00 +0.211 HD ENDBRANCH 40 45 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 47 ATOM 47 C LIG 1 -0.435 1.898 0.009 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.402 2.248 -1.444 0.00 0.00 +0.038 A ATOM 49 N LIG 1 0.679 1.995 -2.254 0.00 0.00 -0.348 N ATOM 50 H LIG 1 1.554 1.539 -1.996 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.367 2.439 -3.509 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -0.838 2.958 -3.551 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -1.320 2.854 -2.273 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 30 47 ENDBRANCH 1 30 TORSDOF 19