REMARK Name = BDB047045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.497 -2.072 -0.411 0.00 0.00 +0.263 C ATOM 2 N LIG 1 2.247 -1.405 -0.534 0.00 0.00 -0.280 N ATOM 3 C LIG 1 1.929 -0.134 -0.038 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.635 0.179 -0.460 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.087 1.444 -0.128 0.00 0.00 +0.056 A ATOM 6 C LIG 1 0.811 2.352 0.647 0.00 0.00 +0.131 A ATOM 7 C LIG 1 2.077 1.998 1.098 0.00 0.00 +0.048 A ATOM 8 C LIG 1 0.109 -0.954 -1.155 0.00 0.00 -0.014 A ATOM 9 C LIG 1 2.647 0.760 0.781 0.00 0.00 +0.030 A ATOM 10 C LIG 1 1.112 -1.915 -1.176 0.00 0.00 +0.028 A ATOM 11 C LIG 1 1.090 -3.276 -1.796 0.00 0.00 +0.064 C ATOM 12 O LIG 1 3.512 -3.299 -0.499 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 7.306 -0.200 0.153 0.00 0.00 +0.120 A ATOM 14 C LIG 1 6.936 -1.310 0.920 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.693 -1.920 0.736 0.00 0.00 +0.017 A ATOM 16 C LIG 1 4.804 -1.407 -0.213 0.00 0.00 +0.040 A ATOM 17 C LIG 1 5.178 -0.316 -1.006 0.00 0.00 +0.017 A ATOM 18 C LIG 1 6.426 0.291 -0.815 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 8.943 1.477 -0.261 0.00 0.00 +0.277 C ATOM 20 O LIG 1 8.546 0.302 0.440 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 O LIG 1 0.397 3.594 1.038 0.00 0.00 -0.406 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.933 3.974 0.723 0.00 0.00 +0.575 C ATOM 23 F LIG 1 -1.830 3.126 1.271 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -1.159 5.210 1.225 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -1.122 4.028 -0.615 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 6 21 BRANCH 8 26 ATOM 26 C LIG 1 -1.266 -1.060 -1.753 0.00 0.00 +0.072 C BRANCH 26 27 ATOM 27 C LIG 1 -2.225 -1.339 -0.620 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -3.154 -0.363 -0.220 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -4.050 -0.621 0.815 0.00 0.00 +0.122 A ATOM 30 C LIG 1 -3.999 -1.827 1.505 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.095 -2.812 1.112 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -2.221 -2.574 0.050 0.00 0.00 +0.004 A BRANCH 29 33 ATOM 33 O LIG 1 -4.903 0.349 1.253 0.00 0.00 -0.475 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.167 0.477 0.563 0.00 0.00 +0.200 C ATOM 35 C LIG 1 -6.885 -0.858 0.315 0.00 0.00 +0.067 C ATOM 36 C LIG 1 -5.991 1.270 -0.737 0.00 0.00 +0.067 C BRANCH 34 37 ATOM 37 C LIG 1 -7.045 1.303 1.523 0.00 0.00 +0.348 C ATOM 38 O LIG 1 -6.780 1.654 2.662 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -8.250 1.642 1.009 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -8.664 2.152 1.738 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 10