REMARK Name = BDB010506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.862 -1.192 -0.414 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.619 -0.652 -0.738 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.299 -1.690 -0.788 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.445 -2.812 -0.474 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.039 -4.061 -0.427 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.336 -4.119 -0.746 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.145 -3.083 -1.068 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.655 -1.828 -1.086 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.741 -2.498 -0.223 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.500 -0.518 0.335 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.271 -1.179 0.209 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.156 -0.493 -0.275 0.00 0.00 +0.106 A ATOM 13 N LIG 1 3.215 0.806 -0.639 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.406 1.432 -0.516 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.557 0.825 -0.042 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.227 -0.646 2.164 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.712 -1.262 0.861 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.826 -1.333 -0.186 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.954 -5.493 -0.732 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.397 -6.548 -0.474 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.272 -5.494 -1.046 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.518 -6.440 -1.000 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.487 -0.758 -1.405 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.291 0.048 -0.828 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.922 -1.030 -1.567 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.183 -1.491 -3.004 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.715 0.267 -1.307 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.732 0.772 0.165 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.087 0.064 0.341 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.261 0.147 -1.186 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.303 0.734 -1.042 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -0.263 1.532 0.152 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -0.953 2.814 -0.358 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -0.867 3.999 0.605 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -0.924 3.597 2.080 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -2.316 3.092 2.470 0.00 0.00 +0.007 C ATOM 37 C LIG 1 0.165 2.568 2.430 0.00 0.00 +0.003 C ATOM 38 C LIG 1 0.786 1.868 1.216 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9