REMARK Name = BDB057658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.793 -0.116 1.652 0.00 0.00 +0.209 A ATOM 2 N LIG 1 3.646 -0.441 0.622 0.00 0.00 -0.188 NA ATOM 3 C LIG 1 4.791 0.051 1.040 0.00 0.00 +0.259 A ATOM 4 O LIG 1 4.705 0.635 2.273 0.00 0.00 -0.333 OA ATOM 5 N LIG 1 3.377 0.512 2.683 0.00 0.00 -0.057 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 6.101 0.040 0.397 0.00 0.00 +0.040 A ATOM 7 C LIG 1 6.275 -0.670 -0.802 0.00 0.00 +0.025 A ATOM 8 C LIG 1 7.516 -0.706 -1.458 0.00 0.00 +0.056 A ATOM 9 C LIG 1 8.603 -0.024 -0.889 0.00 0.00 +0.024 A ATOM 10 C LIG 1 8.460 0.693 0.311 0.00 0.00 +0.056 A ATOM 11 C LIG 1 7.202 0.723 0.939 0.00 0.00 +0.025 A BRANCH 8 12 ATOM 12 C LIG 1 7.683 -1.500 -2.734 0.00 0.00 +0.417 C ATOM 13 F LIG 1 8.687 -1.030 -3.525 0.00 0.00 -0.166 F ATOM 14 F LIG 1 7.976 -2.805 -2.491 0.00 0.00 -0.166 F ATOM 15 F LIG 1 6.566 -1.500 -3.511 0.00 0.00 -0.166 F ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 9.631 1.451 0.895 0.00 0.00 +0.417 C ATOM 17 F LIG 1 9.518 1.661 2.235 0.00 0.00 -0.166 F ATOM 18 F LIG 1 10.817 0.807 0.717 0.00 0.00 -0.166 F ATOM 19 F LIG 1 9.780 2.680 0.331 0.00 0.00 -0.166 F ENDBRANCH 10 16 ENDBRANCH 3 6 BRANCH 1 20 ATOM 20 C LIG 1 1.343 -0.462 1.636 0.00 0.00 +0.308 C BRANCH 20 21 ATOM 21 O LIG 1 0.534 0.700 1.428 0.00 0.00 -0.484 OA BRANCH 21 25 ATOM 22 C LIG 1 -3.634 0.445 1.301 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -2.892 -0.734 1.434 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.494 -0.698 1.485 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -0.821 0.521 1.401 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -1.559 1.697 1.268 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -2.954 1.664 1.219 0.00 0.00 +0.007 A BRANCH 22 28 ATOM 28 C LIG 1 -5.141 0.396 1.225 0.00 0.00 +0.078 C BRANCH 28 29 ATOM 29 C LIG 1 -5.675 0.145 -0.194 0.00 0.00 +0.231 C BRANCH 29 30 ATOM 30 C LIG 1 -5.547 1.429 -1.015 0.00 0.00 +0.334 C ATOM 31 O LIG 1 -4.734 1.635 -1.903 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.442 2.384 -0.687 0.00 0.00 -0.479 OA ATOM 33 H LIG 1 -6.252 3.118 -1.306 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 O LIG 1 -7.034 -0.295 -0.066 0.00 0.00 -0.362 OA BRANCH 34 36 ATOM 35 C LIG 1 -7.642 -0.554 -2.425 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -7.468 -1.220 -1.066 0.00 0.00 +0.113 C ATOM 37 C LIG 1 -8.800 -1.788 -0.587 0.00 0.00 +0.037 C ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12