REMARK Name = BDB020685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.033 1.301 -1.045 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.023 0.253 -0.833 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.553 -1.133 -0.547 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.302 0.594 -0.844 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -0.627 1.974 -0.992 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.338 2.976 -1.145 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.282 4.204 -1.248 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -1.664 3.980 -1.146 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -1.844 2.622 -0.993 0.00 0.00 +0.103 A ATOM 10 C LIG 1 1.703 2.597 -1.176 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.866 4.981 -1.178 0.00 0.00 +0.142 A ATOM 12 N LIG 1 -2.826 6.348 -1.318 0.00 0.00 -0.333 N ATOM 13 C LIG 1 -1.659 7.179 -1.462 0.00 0.00 +0.150 C ATOM 14 C LIG 1 -4.114 6.813 -1.294 0.00 0.00 +0.107 A ATOM 15 C LIG 1 -4.894 5.695 -1.135 0.00 0.00 +0.131 A ATOM 16 N LIG 1 -4.117 4.572 -1.064 0.00 0.00 -0.236 NA ENDBRANCH 8 11 BRANCH 1 19 ATOM 17 N LIG 1 3.812 0.266 -2.260 0.00 0.00 -0.307 N ATOM 18 H LIG 1 3.073 -0.092 -2.854 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 3.494 1.024 -1.163 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.307 1.468 -0.362 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 5.146 -0.235 -2.499 0.00 0.00 +0.145 C BRANCH 21 27 ATOM 22 C LIG 1 5.322 -4.355 -1.205 0.00 0.00 +0.195 A ATOM 23 N LIG 1 4.675 -3.968 -2.339 0.00 0.00 -0.293 N ATOM 24 H LIG 1 4.221 -4.681 -2.893 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 4.571 -2.678 -2.779 0.00 0.00 +0.256 A ATOM 26 O LIG 1 3.939 -2.392 -3.793 0.00 0.00 -0.267 OA ATOM 27 C LIG 1 5.251 -1.627 -1.949 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.895 -2.014 -0.825 0.00 0.00 -0.036 A ATOM 29 C LIG 1 6.612 -1.100 0.131 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.922 -3.424 -0.446 0.00 0.00 +0.069 A BRANCH 22 32 ATOM 31 C LIG 1 5.896 -6.214 0.173 0.00 0.00 +0.278 C ATOM 32 O LIG 1 5.261 -5.704 -0.993 0.00 0.00 -0.481 OA ENDBRANCH 22 32 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 C LIG 1 -1.399 -0.482 -0.723 0.00 0.00 +0.101 C ATOM 34 C LIG 1 -2.596 -0.376 -1.687 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 N LIG 1 -1.746 -0.803 0.674 0.00 0.00 -0.294 NA ATOM 36 C LIG 1 -2.343 0.276 1.458 0.00 0.00 +0.086 C ATOM 37 C LIG 1 -2.913 -0.246 2.776 0.00 0.00 +0.034 C ATOM 38 C LIG 1 -4.121 -1.176 2.518 0.00 0.00 +0.058 C ATOM 39 C LIG 1 -3.867 -2.018 1.242 0.00 0.00 +0.034 C ATOM 40 C LIG 1 -2.389 -2.106 0.868 0.00 0.00 +0.086 C BRANCH 38 41 ATOM 41 N LIG 1 -4.490 -2.019 3.689 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -4.478 -1.275 4.954 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -5.827 -2.610 3.520 0.00 0.00 +0.104 C ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 8