REMARK Name = BDB049676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.462 -0.757 -0.574 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -4.259 -0.516 -0.653 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.365 -1.440 -1.199 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -3.699 0.664 -0.227 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -2.714 0.634 -0.042 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -4.367 1.828 0.208 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -3.583 2.832 0.799 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -4.153 4.040 1.240 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -5.532 4.229 1.091 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.303 3.236 0.501 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -7.619 3.434 0.352 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.736 2.045 0.055 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -3.294 5.097 1.884 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -3.018 4.817 3.187 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -2.087 5.238 1.267 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.862 6.335 1.876 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 -1.910 -1.274 -1.441 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -1.051 -1.326 -0.173 0.00 0.00 +0.038 C ATOM 19 C LIG 1 0.402 -1.050 -0.553 0.00 0.00 +0.086 C ATOM 20 N LIG 1 0.607 0.295 -1.108 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 -0.570 0.889 -1.745 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -1.548 -0.103 -2.373 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 1.798 0.366 -1.972 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 C LIG 1 3.085 0.006 -1.260 0.00 0.00 -0.030 A ATOM 25 C LIG 1 3.551 0.794 -0.196 0.00 0.00 +0.051 A ATOM 26 C LIG 1 4.740 0.468 0.458 0.00 0.00 +0.129 A ATOM 27 C LIG 1 5.457 -0.670 0.084 0.00 0.00 +0.046 A ATOM 28 C LIG 1 5.004 -1.458 -0.974 0.00 0.00 +0.004 A ATOM 29 C LIG 1 3.828 -1.120 -1.646 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 O LIG 1 5.108 1.270 1.515 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 6.436 1.620 1.612 0.00 0.00 +0.128 A ATOM 32 C LIG 1 7.030 1.511 2.870 0.00 0.00 +0.046 A ATOM 33 C LIG 1 8.364 1.882 3.043 0.00 0.00 +0.004 A ATOM 34 C LIG 1 9.096 2.375 1.963 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.494 2.506 0.711 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.160 2.137 0.535 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 37 ATOM 37 C LIG 1 -3.931 -2.744 -1.575 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -3.552 -3.834 -0.599 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -4.108 -3.851 0.689 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -3.747 -4.841 1.604 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.828 -5.824 1.242 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.272 -5.821 -0.036 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -2.633 -4.832 -0.954 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 9