REMARK Name = BDB020750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.780 1.311 -1.482 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -2.272 1.410 -1.511 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -1.540 2.450 -2.023 0.00 0.00 +0.044 A ATOM 4 N LIG 1 -0.118 2.387 -1.894 0.00 0.00 -0.318 N ATOM 5 C LIG 1 0.551 1.299 -1.319 0.00 0.00 +0.055 A ATOM 6 C LIG 1 1.919 1.495 -1.401 0.00 0.00 +0.009 A ATOM 7 C LIG 1 2.115 2.770 -1.966 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.232 0.244 -0.785 0.00 0.00 +0.040 A ATOM 9 C LIG 1 0.870 3.288 -2.249 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -1.569 0.280 -0.888 0.00 0.00 +0.043 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.902 0.535 -0.944 0.00 0.00 +0.002 A ATOM 12 C LIG 1 2.995 -0.727 -1.514 0.00 0.00 +0.121 A ATOM 13 N LIG 1 3.860 -1.689 -1.113 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 4.705 -1.400 -0.099 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.691 -0.141 0.509 0.00 0.00 +0.044 A ATOM 16 C LIG 1 3.784 0.834 0.086 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 5.632 -2.368 0.352 0.00 0.00 -0.315 N ATOM 18 C LIG 1 5.274 -2.866 1.690 0.00 0.00 +0.108 C ATOM 19 C LIG 1 6.381 -3.783 2.212 0.00 0.00 +0.037 C ATOM 20 C LIG 1 6.715 -4.920 1.241 0.00 0.00 +0.054 C ATOM 21 C LIG 1 6.957 -4.365 -0.167 0.00 0.00 +0.037 C ATOM 22 C LIG 1 5.829 -3.446 -0.634 0.00 0.00 +0.108 C BRANCH 20 23 ATOM 23 N LIG 1 5.680 -5.960 1.229 0.00 0.00 -0.327 NA ATOM 24 H LIG 1 5.526 -6.311 2.174 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 4.787 -5.582 0.917 0.00 0.00 +0.118 HD ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 10 26 ATOM 26 C LIG 1 -2.273 -0.911 -0.323 0.00 0.00 +0.244 C ATOM 27 N LIG 1 -2.059 -2.060 -1.054 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -1.504 -2.011 -1.898 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -2.972 -0.839 0.679 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.598 -3.347 -0.643 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 -1.531 -4.354 -0.174 0.00 0.00 +0.122 C ATOM 32 C LIG 1 -0.703 -3.859 1.004 0.00 0.00 -0.029 A ATOM 33 C LIG 1 -1.163 -4.080 2.319 0.00 0.00 -0.024 A ATOM 34 C LIG 1 -0.435 -3.533 3.387 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.744 -2.818 3.156 0.00 0.00 +0.000 A ATOM 36 C LIG 1 1.215 -2.646 1.859 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.451 -4.865 2.503 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -2.614 -5.529 3.870 0.00 0.00 +0.033 C ATOM 39 N LIG 1 -2.557 -5.887 1.470 0.00 0.00 -0.308 N ATOM 40 H LIG 1 -3.153 -6.691 1.620 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 0.501 -3.172 0.785 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -2.260 -5.650 0.154 0.00 0.00 +0.222 C ATOM 43 O LIG 1 -2.620 -6.443 -0.714 0.00 0.00 -0.275 OA ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 10 26 BRANCH 3 44 ATOM 44 C LIG 1 -2.241 3.629 -2.724 0.00 0.00 +0.101 C ATOM 45 C LIG 1 -1.567 4.282 -3.946 0.00 0.00 +0.031 C BRANCH 44 46 ATOM 46 N LIG 1 -2.806 4.586 -1.758 0.00 0.00 -0.292 NA ATOM 47 C LIG 1 -1.851 5.335 -0.932 0.00 0.00 +0.100 C ATOM 48 C LIG 1 -2.190 6.833 -0.732 0.00 0.00 +0.100 C ATOM 49 N LIG 1 -3.598 7.153 -0.439 0.00 0.00 -0.292 NA ATOM 50 C LIG 1 -4.527 6.231 -1.127 0.00 0.00 +0.100 C ATOM 51 C LIG 1 -3.887 5.427 -2.282 0.00 0.00 +0.100 C BRANCH 49 52 ATOM 52 C LIG 1 -3.860 7.205 1.023 0.00 0.00 +0.198 C BRANCH 52 53 ATOM 53 C LIG 1 -5.250 7.685 1.494 0.00 0.00 +0.402 C ATOM 54 F LIG 1 -6.237 6.842 1.115 0.00 0.00 -0.169 F ATOM 55 F LIG 1 -5.547 8.915 1.021 0.00 0.00 -0.169 F ATOM 56 F LIG 1 -5.283 7.755 2.847 0.00 0.00 -0.169 F ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 44 46 ENDBRANCH 3 44 TORSDOF 10