REMARK Name = BDB007605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.671 -0.364 1.975 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.536 0.178 0.882 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -1.543 0.882 0.260 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.419 1.246 -0.673 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.768 0.105 0.169 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.932 -0.043 0.926 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.184 -0.121 0.299 0.00 0.00 +0.023 A ATOM 8 C LIG 1 3.312 -0.038 -1.089 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.125 0.056 -1.834 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.867 0.135 -1.222 0.00 0.00 +0.015 A BRANCH 8 11 ATOM 11 N LIG 1 4.507 -0.168 -1.783 0.00 0.00 -0.341 N ATOM 12 H LIG 1 4.447 0.213 -2.725 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 5.865 -0.055 -1.235 0.00 0.00 +0.073 C ATOM 14 C LIG 1 6.123 1.279 -0.540 0.00 0.00 +0.037 C ATOM 15 C LIG 1 7.579 1.381 -0.066 0.00 0.00 +0.086 C ATOM 16 N LIG 1 8.182 0.092 0.311 0.00 0.00 -0.294 NA ATOM 17 C LIG 1 7.188 -0.877 0.771 0.00 0.00 +0.086 C ATOM 18 C LIG 1 6.270 -1.268 -0.389 0.00 0.00 +0.037 C BRANCH 16 19 ATOM 19 C LIG 1 9.287 0.257 1.294 0.00 0.00 +0.198 C BRANCH 19 20 ATOM 20 C LIG 1 10.473 1.167 0.911 0.00 0.00 +0.402 C ATOM 21 F LIG 1 11.431 1.113 1.868 0.00 0.00 -0.169 F ATOM 22 F LIG 1 10.097 2.462 0.797 0.00 0.00 -0.169 F ATOM 23 F LIG 1 11.043 0.794 -0.255 0.00 0.00 -0.169 F ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 -2.902 0.883 0.782 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 C LIG 1 -3.667 -0.375 0.347 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 O LIG 1 -3.821 -0.376 -1.083 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -4.399 -1.127 -1.304 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -5.028 -0.522 1.073 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 -5.907 0.666 1.089 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -6.414 1.062 -0.238 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -7.468 0.137 -0.806 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -8.289 -0.623 0.048 0.00 0.00 -0.042 A ATOM 33 C LIG 1 -9.289 -1.439 -0.495 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -9.486 -1.488 -1.875 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.685 -0.726 -2.721 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.050 -0.614 1.539 0.00 0.00 +0.051 C ATOM 37 C LIG 1 -7.683 0.087 -2.191 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.061 0.477 1.989 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10