REMARK Name = BDB020068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.056 -0.872 0.274 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.395 -2.102 -0.309 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.399 -2.196 -1.286 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -3.060 -1.014 -1.664 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.771 0.226 -1.068 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.757 0.281 -0.100 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.739 -3.495 -1.903 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -4.063 -3.976 -1.998 0.00 0.00 +0.137 A ATOM 9 C LIG 1 -4.358 -5.177 -2.650 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -3.322 -5.943 -3.165 0.00 0.00 +0.127 A ATOM 11 F LIG 1 -3.600 -7.103 -3.774 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.005 -5.526 -3.054 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -1.717 -4.307 -2.433 0.00 0.00 +0.015 A BRANCH 8 14 ATOM 14 O LIG 1 -5.121 -3.253 -1.508 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.394 -3.628 -0.161 0.00 0.00 +0.541 C ATOM 16 F LIG 1 -6.702 -3.345 0.073 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.673 -2.834 0.667 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 0.638 0.366 1.529 0.00 0.00 -0.304 N ATOM 19 H LIG 1 0.419 1.162 0.951 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.045 -0.852 1.283 0.00 0.00 +0.245 C ATOM 21 O LIG 1 0.394 -1.896 1.824 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 1.831 0.487 2.346 0.00 0.00 +0.107 C BRANCH 22 25 ATOM 23 C LIG 1 4.413 0.653 -0.507 0.00 0.00 +0.124 A ATOM 24 C LIG 1 3.224 0.802 0.213 0.00 0.00 +0.051 A ATOM 25 C LIG 1 3.102 0.325 1.527 0.00 0.00 -0.020 A ATOM 26 C LIG 1 4.215 -0.309 2.101 0.00 0.00 +0.051 A ATOM 27 C LIG 1 5.411 -0.463 1.394 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.507 0.021 0.087 0.00 0.00 +0.091 A BRANCH 23 30 ATOM 29 C LIG 1 5.551 1.052 -2.560 0.00 0.00 +0.277 C ATOM 30 O LIG 1 4.372 1.171 -1.774 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 27 31 ATOM 31 O LIG 1 6.404 -1.095 2.092 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 7.640 -1.297 1.422 0.00 0.00 +0.277 C ENDBRANCH 27 31 ENDBRANCH 22 25 BRANCH 22 33 ATOM 33 C LIG 1 1.735 1.792 3.105 0.00 0.00 +0.014 C ATOM 34 C LIG 1 1.801 3.146 2.430 0.00 0.00 +0.006 C ATOM 35 C LIG 1 2.895 2.727 3.373 0.00 0.00 +0.006 C ENDBRANCH 22 33 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 36 ATOM 36 C LIG 1 -3.521 1.460 -1.538 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 N LIG 1 -3.607 2.503 -0.535 0.00 0.00 -0.313 N ATOM 38 C LIG 1 -2.698 3.555 -0.367 0.00 0.00 +0.204 A ATOM 39 N LIG 1 -1.632 3.834 -1.027 0.00 0.00 -0.268 NA ATOM 40 H LIG 1 -1.508 3.164 -1.786 0.00 0.00 +0.190 HD ATOM 41 N LIG 1 -3.176 4.245 0.750 0.00 0.00 -0.320 N ATOM 42 C LIG 1 -2.465 5.337 1.366 0.00 0.00 +0.152 C ATOM 43 C LIG 1 -4.289 3.600 1.266 0.00 0.00 +0.106 A ATOM 44 C LIG 1 -4.555 2.546 0.484 0.00 0.00 +0.107 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11