REMARK Name = BDB053848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.869 0.602 2.189 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 0.536 -0.169 1.282 0.00 0.00 +0.224 C ATOM 3 N LIG 1 0.087 -1.477 1.530 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.598 0.336 -0.166 0.00 0.00 +0.125 C ATOM 5 C LIG 1 2.051 0.624 -0.669 0.00 0.00 +0.108 C ATOM 6 C LIG 1 1.989 1.689 -1.808 0.00 0.00 +0.056 C ATOM 7 C LIG 1 0.642 1.708 -2.530 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -0.453 2.071 -1.633 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.335 1.710 -2.000 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.261 1.605 -0.252 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 2.677 -0.730 -1.073 0.00 0.00 -0.012 A ATOM 12 C LIG 1 3.243 -1.563 -0.081 0.00 0.00 +0.047 A ATOM 13 C LIG 1 3.783 -2.804 -0.410 0.00 0.00 +0.159 A ATOM 14 F LIG 1 4.307 -3.571 0.556 0.00 0.00 -0.202 F ATOM 15 C LIG 1 3.769 -3.247 -1.723 0.00 0.00 +0.158 A ATOM 16 F LIG 1 4.282 -4.444 -2.040 0.00 0.00 -0.202 F ATOM 17 C LIG 1 3.215 -2.456 -2.720 0.00 0.00 +0.041 A ATOM 18 C LIG 1 2.671 -1.207 -2.398 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 2.821 1.162 0.426 0.00 0.00 -0.365 OA BRANCH 19 20 ATOM 20 C LIG 1 4.115 1.684 0.138 0.00 0.00 +0.194 C BRANCH 20 21 ATOM 21 C LIG 1 4.972 1.681 1.412 0.00 0.00 +0.165 C BRANCH 21 22 ATOM 22 O LIG 1 6.212 2.335 1.122 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 6.771 2.236 1.913 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 4.264 2.364 2.592 0.00 0.00 +0.189 C BRANCH 24 25 ATOM 25 O LIG 1 3.377 1.475 3.259 0.00 0.00 -0.392 OA ATOM 26 H LIG 1 2.617 1.297 2.658 0.00 0.00 +0.210 HD ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 27 ATOM 27 C LIG 1 -0.003 -2.033 2.880 0.00 0.00 +0.077 C ATOM 28 C LIG 1 1.013 -1.765 3.956 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -0.390 -1.236 4.096 0.00 0.00 +0.024 C ENDBRANCH 3 27 BRANCH 3 30 ATOM 30 C LIG 1 -0.388 -2.380 0.463 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 C LIG 1 -1.741 -1.955 -0.026 0.00 0.00 -0.002 A ATOM 32 C LIG 1 -2.210 -2.037 -1.379 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -3.496 -1.485 -1.422 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -4.229 -1.414 -2.621 0.00 0.00 +0.026 A ATOM 35 C LIG 1 -3.642 -1.907 -3.793 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -2.363 -2.451 -3.776 0.00 0.00 +0.039 A ATOM 37 N LIG 1 -3.794 -1.068 -0.141 0.00 0.00 -0.342 N ATOM 38 C LIG 1 -1.649 -2.516 -2.581 0.00 0.00 +0.133 A ATOM 39 F LIG 1 -0.413 -3.034 -2.593 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -2.768 -1.397 0.710 0.00 0.00 +0.092 A BRANCH 37 41 ATOM 41 C LIG 1 -5.003 -0.368 0.281 0.00 0.00 +0.157 C BRANCH 41 42 ATOM 42 C LIG 1 -4.760 1.118 0.375 0.00 0.00 -0.025 A ATOM 43 C LIG 1 -4.443 1.711 1.608 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -4.190 3.078 1.679 0.00 0.00 +0.124 A ATOM 45 F LIG 1 -3.896 3.630 2.864 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -4.240 3.877 0.543 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -4.550 3.301 -0.688 0.00 0.00 +0.003 A ATOM 48 C LIG 1 -4.810 1.930 -0.772 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 13