REMARK Name = BDB043623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.996 1.640 -0.009 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.007 0.584 -0.053 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -2.491 0.481 -0.935 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.876 -0.526 0.752 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -0.951 -0.640 1.555 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.849 -1.672 0.490 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 -4.283 -1.222 0.170 0.00 0.00 +0.109 C BRANCH 7 8 ATOM 8 C LIG 1 -4.921 -0.390 1.273 0.00 0.00 +0.216 C ATOM 9 N LIG 1 -6.240 0.006 1.067 0.00 0.00 -0.297 N ATOM 10 C LIG 1 -6.815 0.964 2.017 0.00 0.00 +0.136 C ATOM 11 C LIG 1 -8.344 0.893 2.054 0.00 0.00 +0.179 C ATOM 12 O LIG 1 -8.900 1.013 0.736 0.00 0.00 -0.377 OA ATOM 13 C LIG 1 -8.440 -0.064 -0.090 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -6.916 -0.038 -0.236 0.00 0.00 +0.136 C ATOM 15 O LIG 1 -4.305 -0.098 2.296 0.00 0.00 -0.276 OA ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -2.233 -2.528 -0.636 0.00 0.00 +0.049 C BRANCH 16 17 ATOM 17 C LIG 1 -2.990 -3.807 -0.939 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -2.945 -4.946 -0.084 0.00 0.00 -0.015 A ATOM 19 C LIG 1 -3.715 -6.087 -0.429 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -3.700 -7.223 0.398 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -2.933 -7.255 1.561 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -2.167 -6.153 1.911 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -4.492 -6.082 -1.597 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -4.517 -4.971 -2.434 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -2.169 -5.016 1.098 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -3.773 -3.842 -2.108 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 27 N LIG 1 1.094 0.497 -0.530 0.00 0.00 -0.308 N ATOM 28 H LIG 1 0.846 -0.040 0.304 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 0.060 1.241 -1.056 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -0.075 1.481 -2.254 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 2.120 -0.150 -1.359 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 2.964 -1.114 -0.468 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 2.037 -1.790 0.415 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 2.538 -2.149 1.167 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 3.719 -2.208 -1.226 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 4.987 -1.742 -1.906 0.00 0.00 +0.218 C ATOM 37 N LIG 1 6.009 -1.232 -1.123 0.00 0.00 -0.297 N ATOM 38 C LIG 1 6.255 -1.599 0.277 0.00 0.00 +0.139 C ATOM 39 C LIG 1 7.416 -2.617 0.361 0.00 0.00 +0.137 C ATOM 40 O LIG 1 8.592 -2.091 -0.292 0.00 0.00 -0.373 OA ATOM 41 C LIG 1 8.333 -1.776 -1.674 0.00 0.00 +0.179 C ATOM 42 C LIG 1 7.217 -0.736 -1.789 0.00 0.00 +0.136 C ATOM 43 O LIG 1 5.074 -1.804 -3.134 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 44 C LIG 1 7.734 -2.937 1.831 0.00 0.00 +0.048 C BRANCH 44 45 ATOM 45 C LIG 1 8.867 -3.952 2.011 0.00 0.00 +0.080 C BRANCH 45 46 ATOM 46 N LIG 1 10.168 -3.371 1.708 0.00 0.00 -0.330 NA ATOM 47 H LIG 1 10.854 -4.110 1.568 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 10.098 -2.869 0.813 0.00 0.00 +0.118 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 49 ATOM 49 C LIG 1 2.939 0.869 -2.188 0.00 0.00 +0.028 C BRANCH 49 51 ATOM 50 C LIG 1 4.113 3.061 -2.539 0.00 0.00 +0.007 C ATOM 51 C LIG 1 3.348 2.204 -1.523 0.00 0.00 -0.015 C ATOM 52 C LIG 1 4.191 2.045 -0.261 0.00 0.00 +0.007 C ENDBRANCH 49 51 ENDBRANCH 31 49 ENDBRANCH 27 31 ENDBRANCH 1 29 BRANCH 1 53 ATOM 53 C LIG 1 -1.636 2.998 -0.318 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -0.632 4.148 -0.169 0.00 0.00 +0.004 C BRANCH 54 55 ATOM 55 C LIG 1 -1.256 5.536 -0.334 0.00 0.00 +0.021 C BRANCH 55 56 ATOM 56 C LIG 1 -2.226 5.899 0.793 0.00 0.00 +0.115 C BRANCH 56 57 ATOM 57 N LIG 1 -2.593 7.304 0.693 0.00 0.00 -0.355 N ATOM 58 H LIG 1 -2.757 7.591 -0.269 0.00 0.00 +0.162 HD BRANCH 57 59 ATOM 59 C LIG 1 -3.412 7.949 1.583 0.00 0.00 +0.214 C ATOM 60 N LIG 1 -3.812 7.436 2.692 0.00 0.00 -0.267 NA ATOM 61 H LIG 1 -3.471 6.483 2.805 0.00 0.00 +0.190 HD BRANCH 59 62 ATOM 62 N LIG 1 -3.677 9.215 1.143 0.00 0.00 -0.197 N ATOM 63 H LIG 1 -2.821 9.698 0.923 0.00 0.00 +0.197 HD BRANCH 62 64 ATOM 64 N LIG 1 -4.538 9.948 1.874 0.00 0.00 +0.133 N ATOM 65 O LIG 1 -4.089 11.049 2.207 0.00 0.00 -0.108 OA ATOM 66 O LIG 1 -5.694 9.536 2.008 0.00 0.00 -0.108 OA ENDBRANCH 62 64 ENDBRANCH 59 62 ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 25