REMARK Name = BDB025667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.629 -0.976 -0.613 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.953 -0.084 0.259 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.368 -0.332 0.650 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.068 -1.458 0.180 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.387 -2.321 -0.689 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.999 -3.411 -1.179 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.933 -2.092 -1.081 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.367 -3.664 -0.657 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.979 -2.265 -0.521 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.588 -1.911 -1.827 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -7.020 -1.651 -1.717 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.901 -0.786 -2.491 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.368 -0.881 -2.355 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.977 -0.720 -0.942 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.945 -1.252 0.053 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.463 -1.706 0.592 0.00 0.00 -0.015 A ATOM 17 C LIG 1 3.427 -0.684 0.539 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.760 -0.901 0.932 0.00 0.00 -0.033 A ATOM 19 C LIG 1 5.133 -2.169 1.391 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.194 -3.196 1.452 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.874 -2.966 1.057 0.00 0.00 +0.008 A BRANCH 18 22 ATOM 22 C LIG 1 5.769 0.227 0.865 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 5.970 0.749 -0.495 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 6.540 -0.280 -1.396 0.00 0.00 +0.113 C ATOM 25 C LIG 1 7.286 0.349 -2.582 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.428 1.115 -2.172 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.275 1.697 -0.870 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.810 1.965 -0.495 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.687 1.053 0.660 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.610 1.079 0.233 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.283 2.089 1.463 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.201 2.248 2.010 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.343 3.123 1.613 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.470 2.986 2.528 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.382 3.977 2.597 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.245 5.192 1.755 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.076 6.089 1.800 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.143 5.230 0.937 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.040 6.067 0.374 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.207 4.228 0.865 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.563 1.756 3.375 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.450 1.543 4.115 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.768 0.646 2.620 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.603 1.812 4.249 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7