REMARK Name = BDB064106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.231 -0.230 -0.323 0.00 0.00 +0.200 A ATOM 2 N LIG 1 3.066 0.312 0.137 0.00 0.00 -0.306 N ATOM 3 C LIG 1 2.831 1.548 0.862 0.00 0.00 +0.144 C ATOM 4 C LIG 1 1.499 1.470 1.604 0.00 0.00 +0.130 C ATOM 5 N LIG 1 0.452 1.006 0.691 0.00 0.00 -0.288 N ATOM 6 C LIG 1 0.633 -0.356 0.169 0.00 0.00 +0.184 C ATOM 7 C LIG 1 -0.385 1.963 0.116 0.00 0.00 +0.250 C ATOM 8 O LIG 1 -0.274 3.165 0.347 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.070 -0.588 -0.159 0.00 0.00 +0.151 A ATOM 10 N LIG 1 2.609 -1.651 -0.712 0.00 0.00 -0.132 NA ATOM 11 N LIG 1 3.964 -1.429 -0.804 0.00 0.00 -0.126 NA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.471 1.517 -0.774 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -1.543 2.025 -2.068 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -0.608 2.867 -2.533 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -2.575 1.637 -2.917 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -3.542 0.734 -2.469 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -3.484 0.213 -1.166 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -2.447 0.624 -0.313 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 -4.536 -0.760 -0.683 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 -5.647 -0.159 0.171 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -6.706 -1.069 0.686 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -7.702 -0.508 1.481 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -8.729 -1.303 2.007 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -8.758 -2.670 1.732 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.765 -3.238 0.934 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.667 0.935 1.762 0.00 0.00 +0.272 A ATOM 27 O LIG 1 -8.521 1.470 2.461 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 -6.629 1.635 1.197 0.00 0.00 -0.242 N ATOM 29 H LIG 1 -6.587 2.634 1.379 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 -6.739 -2.443 0.411 0.00 0.00 +0.010 A ATOM 31 N LIG 1 -5.637 1.117 0.427 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 7 12 BRANCH 1 34 ATOM 32 C LIG 1 7.764 0.375 -0.378 0.00 0.00 +0.175 A ATOM 33 O LIG 1 6.668 -0.436 -0.382 0.00 0.00 -0.451 OA ATOM 34 C LIG 1 5.540 0.347 -0.307 0.00 0.00 +0.172 A ATOM 35 C LIG 1 5.941 1.673 -0.254 0.00 0.00 +0.053 A ATOM 36 C LIG 1 7.359 1.689 -0.293 0.00 0.00 +0.051 A BRANCH 32 37 ATOM 37 C LIG 1 9.117 -0.257 -0.461 0.00 0.00 +0.317 C ATOM 38 F LIG 1 9.911 0.464 -1.309 0.00 0.00 -0.196 F ATOM 39 F LIG 1 9.738 -0.193 0.757 0.00 0.00 -0.196 F BRANCH 37 40 ATOM 40 C LIG 1 9.126 -1.732 -0.937 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 8.528 -2.751 -0.040 0.00 0.00 -0.325 NA ATOM 42 H LIG 1 7.522 -2.563 0.020 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 8.885 -2.599 0.906 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 32 37 ENDBRANCH 1 34 TORSDOF 7