REMARK Name = BDB054253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.285 -1.792 1.421 0.00 0.00 +0.135 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.029 -2.095 2.595 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.815 -1.498 2.603 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.156 -1.363 1.821 0.00 0.00 +0.102 C BRANCH 4 5 ATOM 5 N LIG 1 2.078 -1.246 0.684 0.00 0.00 -0.308 N ATOM 6 H LIG 1 2.932 -1.784 0.749 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 1.837 -0.475 -0.436 0.00 0.00 +0.234 C ATOM 8 O LIG 1 0.773 0.108 -0.646 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 2.999 -0.457 -1.451 0.00 0.00 +0.169 C BRANCH 9 10 ATOM 10 N LIG 1 2.587 0.243 -2.661 0.00 0.00 -0.303 N ATOM 11 H LIG 1 1.958 1.031 -2.532 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 3.210 0.031 -3.867 0.00 0.00 +0.218 C ATOM 13 O LIG 1 4.045 -0.857 -4.029 0.00 0.00 -0.275 OA BRANCH 12 14 ATOM 14 C LIG 1 2.819 1.007 -4.961 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 3.871 2.072 -5.146 0.00 0.00 -0.039 A ATOM 16 C LIG 1 3.916 3.190 -4.301 0.00 0.00 +0.004 A ATOM 17 C LIG 1 4.924 4.145 -4.451 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.892 3.994 -5.443 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.854 2.887 -6.289 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.850 1.928 -6.139 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 C LIG 1 4.293 0.120 -0.870 0.00 0.00 +0.152 C BRANCH 21 22 ATOM 22 C LIG 1 4.183 1.588 -0.538 0.00 0.00 +0.307 C ATOM 23 O LIG 1 3.142 2.220 -0.442 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 5.389 2.163 -0.322 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 6.150 1.572 -0.487 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 9 21 ENDBRANCH 7 9 ENDBRANCH 4 5 BRANCH 4 26 ATOM 26 C LIG 1 1.148 -0.061 2.655 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 2.529 0.344 3.219 0.00 0.00 -0.015 C ATOM 28 C LIG 1 2.454 1.743 3.834 0.00 0.00 +0.007 C ATOM 29 C LIG 1 3.041 -0.649 4.264 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 4 26 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.288 -3.016 0.483 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 -1.650 -3.659 0.102 0.00 0.00 +0.080 C BRANCH 31 34 ATOM 32 N LIG 1 -2.763 -1.585 -0.548 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -1.865 -1.408 -0.981 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.854 -2.717 0.244 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -3.820 -2.966 0.953 0.00 0.00 -0.275 OA BRANCH 32 36 ATOM 36 C LIG 1 -3.629 -0.398 -0.384 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 C LIG 1 -3.071 0.384 0.848 0.00 0.00 +0.241 C ATOM 38 N LIG 1 -2.514 1.657 0.613 0.00 0.00 -0.258 N ATOM 39 C LIG 1 -2.463 2.268 -0.710 0.00 0.00 +0.140 C ATOM 40 O LIG 1 -3.033 -0.199 1.938 0.00 0.00 -0.273 OA BRANCH 38 41 ATOM 41 C LIG 1 -1.923 2.381 1.700 0.00 0.00 +0.127 A ATOM 42 N LIG 1 -2.380 2.160 2.950 0.00 0.00 -0.240 NA ATOM 43 C LIG 1 -1.837 2.846 3.978 0.00 0.00 +0.113 A ATOM 44 C LIG 1 -0.842 3.791 3.828 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -0.369 4.027 2.547 0.00 0.00 +0.005 A ATOM 46 C LIG 1 -0.910 3.319 1.475 0.00 0.00 +0.044 A ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 47 ATOM 47 C LIG 1 -5.154 -0.681 -0.306 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -5.591 -1.545 -1.504 0.00 0.00 +0.010 C BRANCH 47 50 ATOM 49 C LIG 1 -6.072 1.352 1.009 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -6.029 0.596 -0.312 0.00 0.00 +0.002 C ENDBRANCH 47 50 ENDBRANCH 36 47 ENDBRANCH 32 36 ENDBRANCH 31 34 BRANCH 31 51 ATOM 51 C LIG 1 -1.833 -5.067 0.745 0.00 0.00 -0.005 C ATOM 52 C LIG 1 -3.026 -5.827 0.152 0.00 0.00 +0.008 C ATOM 53 C LIG 1 -1.903 -5.074 2.272 0.00 0.00 +0.008 C ENDBRANCH 31 51 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 21