REMARK Name = BDB010126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.385 -1.836 -0.708 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.042 -1.484 -0.622 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.877 -2.034 -1.501 0.00 0.00 +0.185 A ATOM 4 N LIG 1 2.135 -1.560 -1.287 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.033 -0.766 -0.248 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.575 -2.930 -2.454 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.733 -3.249 -2.439 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.724 -0.669 0.184 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.698 -2.765 -1.633 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 3.038 -0.073 0.356 0.00 0.00 -0.298 N ATOM 11 C LIG 1 3.725 -0.850 1.430 0.00 0.00 +0.123 C ATOM 12 C LIG 1 5.105 -0.246 1.767 0.00 0.00 +0.103 C ATOM 13 N LIG 1 6.053 -0.310 0.634 0.00 0.00 -0.302 NA ATOM 14 C LIG 1 7.096 0.701 0.775 0.00 0.00 +0.105 C ATOM 15 C LIG 1 5.345 -0.201 -0.662 0.00 0.00 +0.103 C ATOM 16 C LIG 1 4.001 0.555 -0.593 0.00 0.00 +0.123 C ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.367 -1.290 0.106 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.223 -0.301 0.271 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -4.242 -0.752 -1.389 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.767 -1.592 -0.202 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.529 -1.362 1.086 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -4.908 0.014 1.585 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -5.981 -0.946 1.144 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 7 24 ATOM 24 C LIG 1 -1.136 -4.265 -3.475 0.00 0.00 +0.375 C ATOM 25 O LIG 1 -2.262 -4.692 -3.660 0.00 0.00 -0.242 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.058 -4.664 -4.210 0.00 0.00 -0.475 OA ATOM 27 H LIG 1 0.753 -4.197 -3.900 0.00 0.00 +0.296 HD ENDBRANCH 24 26 ENDBRANCH 7 24 BRANCH 8 28 ATOM 28 C LIG 1 0.268 0.109 1.327 0.00 0.00 +0.160 C BRANCH 28 29 ATOM 29 C LIG 1 -0.439 1.393 0.947 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -1.544 1.815 1.702 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -2.209 3.005 1.395 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -1.770 3.814 0.339 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -0.655 3.404 -0.406 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.010 2.214 -0.097 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -2.503 5.088 -0.007 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -3.556 4.865 -0.840 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.016 5.718 1.086 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.717 6.008 -0.631 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 9