REMARK Name = BDB025844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.176 -1.222 -0.313 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.663 -0.006 0.198 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.703 0.280 0.119 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.592 -0.635 -0.469 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.064 -1.828 -0.987 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.861 -2.724 -1.592 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.297 -2.124 -0.914 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.513 -1.755 -2.586 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.805 -1.363 -1.281 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.281 -2.060 -0.063 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.698 -2.380 -0.015 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.385 -3.113 0.443 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.402 -4.398 -0.401 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.917 -2.610 0.655 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.566 -1.455 -0.205 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.262 -1.446 -1.504 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.034 -0.315 -0.553 0.00 0.00 -0.039 C ATOM 18 C LIG 1 3.443 1.081 -0.951 0.00 0.00 +0.051 C ATOM 19 C LIG 1 4.911 1.146 -1.408 0.00 0.00 +0.089 C ATOM 20 N LIG 1 5.802 0.500 -0.424 0.00 0.00 -0.295 NA ATOM 21 C LIG 1 5.461 -0.931 -0.326 0.00 0.00 +0.112 C ATOM 22 C LIG 1 3.986 -1.225 -0.276 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 7.228 0.720 -0.759 0.00 0.00 +0.057 C ATOM 24 C LIG 1 7.664 2.167 -0.461 0.00 0.00 +0.019 C ATOM 25 C LIG 1 7.880 2.211 1.051 0.00 0.00 +0.002 C ATOM 26 C LIG 1 8.231 0.780 1.456 0.00 0.00 +0.002 C ATOM 27 C LIG 1 8.225 -0.019 0.156 0.00 0.00 +0.019 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.627 0.852 0.765 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.562 0.443 0.721 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.447 2.090 1.323 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.399 2.701 1.478 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.728 2.677 1.808 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.785 3.156 0.924 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.912 3.662 1.465 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.079 3.737 2.938 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.104 4.183 3.437 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.020 3.281 3.682 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.126 3.346 4.688 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.868 2.767 3.140 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.570 3.108 -0.556 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.573 1.834 -1.023 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.549 3.760 -1.239 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.398 3.674 -0.934 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6