REMARK Name = BDB010703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.359 -0.081 1.167 0.00 0.00 -0.318 N ATOM 2 C LIG 1 -0.750 -0.910 1.054 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.205 -2.148 0.755 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.909 -3.271 0.553 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -2.221 -3.071 0.705 0.00 0.00 +0.203 A ATOM 6 N LIG 1 -2.848 -1.923 1.009 0.00 0.00 -0.208 NA ATOM 7 N LIG 1 1.148 -2.110 0.707 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 -2.138 -0.791 1.184 0.00 0.00 +0.149 A ATOM 9 C LIG 1 1.501 -0.874 1.026 0.00 0.00 +0.162 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.070 -4.266 0.504 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.488 -5.443 0.219 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.502 -5.625 0.121 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.470 -6.343 0.087 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.330 -7.526 -0.174 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.671 -5.708 0.294 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.361 -4.336 0.567 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 2.916 -0.472 1.170 0.00 0.00 +0.106 A ATOM 18 N LIG 1 3.175 0.718 1.755 0.00 0.00 -0.252 NA ATOM 19 C LIG 1 4.472 1.069 1.897 0.00 0.00 +0.112 A ATOM 20 C LIG 1 5.538 0.290 1.478 0.00 0.00 +0.023 A ATOM 21 C LIG 1 5.272 -0.941 0.875 0.00 0.00 -0.041 A ATOM 22 C LIG 1 3.932 -1.319 0.727 0.00 0.00 +0.035 A BRANCH 21 23 ATOM 23 C LIG 1 6.412 -1.825 0.408 0.00 0.00 +0.013 C ATOM 24 C LIG 1 6.433 -3.159 1.157 0.00 0.00 +0.012 C ATOM 25 C LIG 1 6.365 -2.050 -1.105 0.00 0.00 +0.012 C ENDBRANCH 21 23 ENDBRANCH 9 17 BRANCH 8 26 ATOM 26 N LIG 1 -2.792 0.386 1.498 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.336 1.205 1.127 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.257 0.507 1.476 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.919 -0.323 2.575 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -4.879 0.222 0.109 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -6.319 0.762 -0.126 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -5.896 1.048 -1.580 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -4.449 1.151 -1.061 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 1 34 ATOM 34 C LIG 1 0.327 1.340 1.465 0.00 0.00 +0.127 C BRANCH 34 37 ATOM 35 C LIG 1 1.159 2.824 -2.002 0.00 0.00 -0.011 C ATOM 36 C LIG 1 1.594 2.194 -0.664 0.00 0.00 +0.008 C ATOM 37 C LIG 1 0.387 2.313 0.273 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -0.794 2.265 -0.692 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -0.329 3.153 -1.836 0.00 0.00 +0.004 C BRANCH 35 41 ATOM 40 C LIG 1 1.638 4.621 -3.737 0.00 0.00 +0.004 C ATOM 41 C LIG 1 2.016 4.035 -2.385 0.00 0.00 +0.000 C ENDBRANCH 35 41 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 9