REMARK Name = BDB050745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.002 -0.511 0.384 0.00 0.00 +0.075 A ATOM 2 C LIG 1 -0.634 -1.641 1.103 0.00 0.00 +0.170 A ATOM 3 F LIG 1 0.452 -1.640 1.889 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.405 -2.792 1.004 0.00 0.00 +0.159 A ATOM 5 F LIG 1 -1.049 -3.897 1.673 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -2.551 -2.821 0.211 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -2.959 -1.674 -0.488 0.00 0.00 -0.038 A ATOM 8 C LIG 1 -2.164 -0.519 -0.403 0.00 0.00 +0.020 A ENDROOT BRANCH 1 10 ATOM 9 O LIG 1 -0.822 1.727 0.911 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.229 0.737 0.491 0.00 0.00 +0.250 C ATOM 11 N LIG 1 1.100 0.750 0.090 0.00 0.00 -0.294 N ATOM 12 C LIG 1 1.777 -0.338 -0.633 0.00 0.00 +0.127 C ATOM 13 C LIG 1 2.964 0.167 -1.471 0.00 0.00 +0.124 C ATOM 14 N LIG 1 3.948 0.890 -0.642 0.00 0.00 -0.327 N ATOM 15 C LIG 1 3.374 1.735 0.440 0.00 0.00 +0.124 C ATOM 16 C LIG 1 1.867 1.990 0.253 0.00 0.00 +0.127 C BRANCH 14 17 ATOM 17 C LIG 1 5.165 0.288 -0.302 0.00 0.00 +0.030 A ATOM 18 C LIG 1 6.249 1.095 0.085 0.00 0.00 +0.035 A ATOM 19 C LIG 1 7.498 0.554 0.442 0.00 0.00 +0.057 A ATOM 20 C LIG 1 7.672 -0.832 0.399 0.00 0.00 +0.012 A ATOM 21 C LIG 1 6.615 -1.653 0.019 0.00 0.00 +0.002 A ATOM 22 C LIG 1 5.379 -1.096 -0.328 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 8.637 1.465 0.822 0.00 0.00 +0.417 C ATOM 24 F LIG 1 9.556 0.866 1.631 0.00 0.00 -0.166 F ATOM 25 F LIG 1 8.230 2.581 1.490 0.00 0.00 -0.166 F ATOM 26 F LIG 1 9.330 1.911 -0.262 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -4.196 -1.721 -1.358 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 C LIG 1 -5.050 -0.462 -1.298 0.00 0.00 +0.074 A ATOM 29 C LIG 1 -5.918 -0.205 -0.120 0.00 0.00 +0.011 A ATOM 30 C LIG 1 -6.666 0.971 -0.128 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -7.507 1.290 0.946 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -7.598 0.424 2.034 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.853 -0.754 2.048 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -6.566 1.879 -1.282 0.00 0.00 +0.272 A ATOM 35 O LIG 1 -7.214 2.918 -1.337 0.00 0.00 -0.266 OA ATOM 36 N LIG 1 -5.712 1.490 -2.284 0.00 0.00 -0.242 N ATOM 37 H LIG 1 -5.628 2.108 -3.086 0.00 0.00 +0.192 HD ATOM 38 C LIG 1 -6.014 -1.072 0.975 0.00 0.00 +0.010 A ATOM 39 N LIG 1 -4.968 0.353 -2.309 0.00 0.00 -0.175 NA ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 5