REMARK Name = BDB044483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.355 0.163 2.472 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.833 -0.770 1.448 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.147 -1.378 0.993 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.168 -0.940 1.149 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.047 -0.322 1.753 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.499 -2.030 0.085 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -3.956 -2.000 -0.239 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -4.433 -0.912 -0.976 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -3.661 -0.118 -1.527 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -4.819 -2.780 0.640 0.00 0.00 +0.133 C BRANCH 8 11 ATOM 11 C LIG 1 -5.957 -0.764 -1.194 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.202 0.643 -1.504 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.529 1.109 -2.101 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.824 1.474 -0.626 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.442 1.117 0.363 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.631 2.749 -1.033 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.188 3.855 -0.279 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -6.735 5.111 -1.041 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -6.616 3.914 1.142 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.721 3.809 -0.278 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.372 -1.675 -2.358 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.869 -1.748 -2.553 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -8.516 -0.862 -3.424 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.901 -0.916 -3.592 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.651 -1.855 -2.889 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.019 -2.740 -2.016 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.634 -2.686 -1.847 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.605 -1.971 -1.171 0.00 0.00 +0.089 C BRANCH 28 29 ATOM 29 C LIG 1 -0.365 -2.792 -1.027 0.00 0.00 +0.061 A ATOM 30 N LIG 1 0.634 -2.396 -0.163 0.00 0.00 -0.241 NA ATOM 31 C LIG 1 1.587 -3.291 -0.295 0.00 0.00 +0.196 A ATOM 32 N LIG 1 1.234 -4.269 -1.183 0.00 0.00 -0.351 N ATOM 33 H LIG 1 1.803 -5.061 -1.445 0.00 0.00 +0.166 HD ATOM 34 C LIG 1 -0.006 -3.957 -1.670 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.888 0.918 1.922 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 O LIG 1 0.923 2.257 2.430 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 0.084 2.680 2.181 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.253 0.256 2.187 0.00 0.00 +0.046 C BRANCH 38 39 ATOM 39 C LIG 1 3.387 0.958 1.399 0.00 0.00 +0.080 C BRANCH 39 42 ATOM 40 N LIG 1 4.332 0.749 -0.839 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.464 1.751 -0.744 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.921 0.060 0.283 0.00 0.00 +0.217 C ATOM 43 O LIG 1 4.085 -1.153 0.397 0.00 0.00 -0.275 OA BRANCH 40 44 ATOM 44 C LIG 1 5.138 0.092 -1.873 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 6.583 0.202 -1.327 0.00 0.00 +0.234 C ATOM 46 N LIG 1 6.910 -0.808 -0.437 0.00 0.00 -0.308 N ATOM 47 H LIG 1 6.115 -1.321 -0.058 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.312 1.162 -1.563 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 8.052 -0.665 0.450 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 9.414 -0.837 -0.182 0.00 0.00 +0.058 A ATOM 51 N LIG 1 10.449 -0.224 0.452 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 11.684 -0.362 -0.081 0.00 0.00 +0.111 A ATOM 53 C LIG 1 11.954 -1.116 -1.208 0.00 0.00 +0.020 A ATOM 54 C LIG 1 10.897 -1.769 -1.829 0.00 0.00 +0.003 A ATOM 55 C LIG 1 9.610 -1.632 -1.311 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 4.965 0.775 -3.251 0.00 0.00 +0.015 C ATOM 57 C LIG 1 5.801 0.042 -4.311 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 3.215 1.501 -4.993 0.00 0.00 +0.004 C ATOM 59 C LIG 1 3.473 0.821 -3.655 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 60 ATOM 60 C LIG 1 4.598 1.435 2.252 0.00 0.00 -0.005 C ATOM 61 C LIG 1 5.250 0.327 3.085 0.00 0.00 +0.008 C ATOM 62 C LIG 1 4.223 2.610 3.156 0.00 0.00 +0.008 C ENDBRANCH 39 60 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 63 ATOM 63 C LIG 1 -0.214 -0.594 3.813 0.00 0.00 +0.028 C BRANCH 63 64 ATOM 64 C LIG 1 -0.358 0.267 5.089 0.00 0.00 -0.015 C ATOM 65 C LIG 1 0.943 0.947 5.515 0.00 0.00 +0.007 C ATOM 66 C LIG 1 -0.845 -0.616 6.246 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 25