REMARK Name = BDB044479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.426 -2.609 0.394 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.701 -3.307 -0.287 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.311 -1.548 0.475 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.421 -0.809 1.449 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.135 -1.336 -0.814 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.187 -0.361 -0.539 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.001 0.296 0.217 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.512 -0.597 -0.841 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.901 -1.628 -1.390 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.484 0.522 -0.408 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.748 1.691 0.085 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.046 2.108 -0.513 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.055 2.423 1.192 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.447 3.450 1.458 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.059 1.877 1.913 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.549 2.506 3.121 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -5.452 2.593 4.188 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.167 3.877 2.826 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.654 1.563 3.624 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.386 0.884 -1.603 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -7.517 1.825 -1.255 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -8.720 1.327 -0.736 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.757 2.196 -0.394 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.601 3.573 -0.561 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.407 4.078 -1.071 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.370 3.210 -1.419 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.212 -0.870 -1.954 0.00 0.00 +0.082 C BRANCH 27 28 ATOM 28 C LIG 1 -1.638 -1.331 -3.347 0.00 0.00 +0.222 C ATOM 29 N LIG 1 -1.825 -2.808 -3.369 0.00 0.00 -0.264 NA ATOM 30 C LIG 1 -3.018 -2.932 -3.832 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -3.650 -1.627 -4.088 0.00 0.00 +0.126 C ATOM 32 N LIG 1 -2.876 -0.646 -3.787 0.00 0.00 -0.264 NA ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 0.377 -3.129 1.505 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 1.052 -2.070 2.433 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.725 -2.701 3.531 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.627 -2.941 3.230 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 1.916 -0.996 1.764 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 4.005 -0.556 0.632 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.636 0.389 0.585 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.342 -1.410 1.484 0.00 0.00 +0.216 C ATOM 41 O LIG 1 3.858 -2.401 1.988 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 5.455 -0.649 0.464 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 6.112 0.450 1.331 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.458 0.269 1.560 0.00 0.00 -0.308 N ATOM 45 H LIG 1 7.954 -0.411 0.997 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.486 1.429 1.736 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 8.282 1.360 2.038 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 8.929 2.071 0.871 0.00 0.00 +0.058 A ATOM 49 N LIG 1 9.579 1.292 -0.039 0.00 0.00 -0.258 NA ATOM 50 C LIG 1 10.171 1.921 -1.079 0.00 0.00 +0.111 A ATOM 51 C LIG 1 10.148 3.292 -1.265 0.00 0.00 +0.020 A ATOM 52 C LIG 1 9.477 4.071 -0.329 0.00 0.00 +0.003 A ATOM 53 C LIG 1 8.859 3.457 0.756 0.00 0.00 +0.025 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 5.889 -0.520 -1.020 0.00 0.00 +0.015 C ATOM 55 C LIG 1 5.445 -1.760 -1.806 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 6.038 1.064 -3.026 0.00 0.00 +0.004 C ATOM 57 C LIG 1 5.379 0.779 -1.681 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 58 ATOM 58 C LIG 1 1.301 -4.289 1.028 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 2.134 -4.075 -0.261 0.00 0.00 -0.015 C ATOM 60 C LIG 1 1.393 -4.514 -1.532 0.00 0.00 +0.007 C ATOM 61 C LIG 1 3.432 -4.892 -0.179 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 33 58 ENDBRANCH 1 33 TORSDOF 23