REMARK Name = BDB057659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.625 -0.225 1.245 0.00 0.00 +0.209 A ATOM 2 N LIG 1 3.650 -0.554 0.388 0.00 0.00 -0.188 NA ATOM 3 C LIG 1 4.702 -0.070 1.012 0.00 0.00 +0.259 A ATOM 4 O LIG 1 4.394 0.510 2.212 0.00 0.00 -0.333 OA ATOM 5 N LIG 1 3.011 0.398 2.369 0.00 0.00 -0.057 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 6.105 -0.075 0.611 0.00 0.00 +0.040 A ATOM 7 C LIG 1 6.462 -0.609 -0.638 0.00 0.00 +0.025 A ATOM 8 C LIG 1 7.798 -0.628 -1.072 0.00 0.00 +0.056 A ATOM 9 C LIG 1 8.794 -0.118 -0.225 0.00 0.00 +0.024 A ATOM 10 C LIG 1 8.468 0.412 1.033 0.00 0.00 +0.056 A ATOM 11 C LIG 1 7.120 0.436 1.435 0.00 0.00 +0.025 A BRANCH 8 12 ATOM 12 C LIG 1 8.144 -1.220 -2.418 0.00 0.00 +0.417 C ATOM 13 F LIG 1 9.380 -0.861 -2.862 0.00 0.00 -0.166 F ATOM 14 F LIG 1 8.132 -2.580 -2.401 0.00 0.00 -0.166 F ATOM 15 F LIG 1 7.274 -0.845 -3.394 0.00 0.00 -0.166 F ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 9.537 0.981 1.939 0.00 0.00 +0.417 C ATOM 17 F LIG 1 9.338 0.660 3.247 0.00 0.00 -0.166 F ATOM 18 F LIG 1 10.789 0.542 1.635 0.00 0.00 -0.166 F ATOM 19 F LIG 1 9.590 2.339 1.887 0.00 0.00 -0.166 F ENDBRANCH 10 16 ENDBRANCH 3 6 BRANCH 1 20 ATOM 20 C LIG 1 1.199 -0.550 0.956 0.00 0.00 +0.308 C BRANCH 20 21 ATOM 21 O LIG 1 0.578 0.493 0.199 0.00 0.00 -0.484 OA BRANCH 21 25 ATOM 22 C LIG 1 -3.434 0.268 -0.941 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -2.876 -0.804 -0.233 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.535 -0.774 0.169 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -0.738 0.331 -0.132 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -1.294 1.399 -0.839 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -2.630 1.371 -1.242 0.00 0.00 +0.007 A BRANCH 22 28 ATOM 28 C LIG 1 -4.889 0.248 -1.350 0.00 0.00 +0.078 C BRANCH 28 29 ATOM 29 C LIG 1 -5.838 0.636 -0.209 0.00 0.00 +0.231 C BRANCH 29 30 ATOM 30 C LIG 1 -5.742 2.129 0.092 0.00 0.00 +0.334 C ATOM 31 O LIG 1 -5.551 3.038 -0.699 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.925 2.404 1.401 0.00 0.00 -0.479 OA ATOM 33 H LIG 1 -5.876 3.382 1.442 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 O LIG 1 -7.191 0.362 -0.595 0.00 0.00 -0.362 OA BRANCH 34 36 ATOM 35 C LIG 1 -8.819 -1.285 -1.124 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -7.670 -0.921 -0.190 0.00 0.00 +0.113 C ATOM 37 C LIG 1 -8.158 -0.865 1.252 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