REMARK Name = BDB041689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.466 -0.109 0.192 0.00 0.00 +0.083 C ATOM 2 C LIG 1 1.065 -0.165 0.390 0.00 0.00 +0.172 C ATOM 3 C LIG 1 1.370 -0.997 1.666 0.00 0.00 +0.242 C ATOM 4 O LIG 1 2.107 -0.553 2.553 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 0.785 -2.282 1.731 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.302 -2.513 0.873 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -0.974 -3.696 0.572 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.208 -3.414 0.060 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.147 -2.123 -0.268 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -0.970 -1.512 0.192 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.695 1.936 -2.186 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.167 1.291 -1.051 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.963 0.546 -1.084 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -0.285 0.440 -2.302 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.791 1.057 -3.441 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.981 1.790 -3.383 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 -4.369 3.482 -3.182 0.00 0.00 +0.243 C ATOM 18 N LIG 1 -3.946 2.660 -2.130 0.00 0.00 -0.271 N ATOM 19 C LIG 1 -4.702 2.627 -0.877 0.00 0.00 +0.138 C ATOM 20 O LIG 1 -3.646 4.031 -4.011 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.728 2.745 -3.338 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -5.832 3.740 -3.303 0.00 0.00 +0.060 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 23 ATOM 23 C LIG 1 -0.515 -5.042 0.579 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -1.450 -6.087 0.554 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -1.018 -7.415 0.530 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.345 -7.706 0.510 0.00 0.00 +0.000 A ATOM 27 C LIG 1 1.279 -6.671 0.502 0.00 0.00 +0.002 A ATOM 28 C LIG 1 0.854 -5.340 0.527 0.00 0.00 +0.028 A ENDBRANCH 7 23 BRANCH 2 29 ATOM 29 N LIG 1 1.664 1.167 0.527 0.00 0.00 -0.299 N ATOM 30 H LIG 1 1.639 1.561 1.462 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 2.742 1.528 -0.255 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.166 0.849 -1.183 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 3.414 2.804 0.106 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.784 2.938 -0.158 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.461 4.127 0.160 0.00 0.00 +0.056 A ATOM 36 C LIG 1 4.739 5.184 0.735 0.00 0.00 +0.012 A ATOM 37 C LIG 1 3.372 5.057 0.988 0.00 0.00 +0.001 A ATOM 38 C LIG 1 2.707 3.871 0.672 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 6.936 4.254 -0.135 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.488 5.401 0.351 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.202 4.248 -1.469 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.665 3.236 0.400 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 2 29 BRANCH 5 43 ATOM 43 C LIG 1 1.040 -3.067 2.944 0.00 0.00 +0.112 C ATOM 44 C LIG 1 0.153 -2.631 4.104 0.00 0.00 +0.025 C ENDBRANCH 5 43 TORSDOF 8