REMARK Name = BDB058382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.823 0.558 2.572 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.980 0.721 1.392 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.286 1.322 2.156 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.724 0.160 1.379 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.360 -0.621 0.499 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.000 0.387 0.401 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 5.381 0.553 1.080 0.00 0.00 +0.238 C ATOM 8 N LIG 1 6.405 -0.042 0.362 0.00 0.00 -0.284 N ATOM 9 H LIG 1 6.138 -0.499 -0.514 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 5.490 1.188 2.128 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 7.766 -0.133 0.714 0.00 0.00 +0.034 A ATOM 12 C LIG 1 8.613 -0.771 -0.200 0.00 0.00 +0.035 A ATOM 13 C LIG 1 9.985 -0.931 0.070 0.00 0.00 +0.057 A ATOM 14 C LIG 1 10.505 -0.431 1.273 0.00 0.00 +0.012 A ATOM 15 C LIG 1 9.665 0.201 2.191 0.00 0.00 +0.002 A ATOM 16 C LIG 1 8.302 0.350 1.912 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 10.889 -1.592 -0.942 0.00 0.00 +0.417 C ATOM 18 F LIG 1 11.471 -0.692 -1.781 0.00 0.00 -0.166 F ATOM 19 F LIG 1 11.909 -2.293 -0.373 0.00 0.00 -0.166 F ATOM 20 F LIG 1 10.232 -2.479 -1.742 0.00 0.00 -0.166 F ENDBRANCH 13 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 3.889 1.298 -0.840 0.00 0.00 +0.043 C BRANCH 21 22 ATOM 22 C LIG 1 3.302 0.583 -2.064 0.00 0.00 +0.123 C BRANCH 22 24 ATOM 23 O LIG 1 5.250 -0.893 -2.050 0.00 0.00 -0.251 OA ATOM 24 C LIG 1 4.251 -0.457 -2.606 0.00 0.00 +0.305 C BRANCH 24 25 ATOM 25 O LIG 1 3.872 -0.898 -3.820 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 4.518 -1.591 -4.075 0.00 0.00 +0.295 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -0.519 0.029 2.338 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -0.599 -0.983 2.389 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -1.411 0.701 1.529 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -1.230 1.853 1.141 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.617 -0.142 1.078 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -3.705 0.762 0.710 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -3.463 1.468 0.028 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.629 1.146 1.657 0.00 0.00 +0.261 C ATOM 35 O LIG 1 -4.616 0.713 2.806 0.00 0.00 -0.269 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.598 2.105 1.178 0.00 0.00 +0.103 A ATOM 37 N LIG 1 -5.963 2.273 -0.140 0.00 0.00 -0.351 N ATOM 38 H LIG 1 -5.602 1.723 -0.905 0.00 0.00 +0.166 HD ATOM 39 C LIG 1 -6.916 3.257 -0.267 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -7.194 3.723 1.017 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -8.148 4.748 1.178 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -8.781 5.265 0.043 0.00 0.00 +0.042 A ATOM 43 C LIG 1 -8.491 4.778 -1.231 0.00 0.00 +0.022 A ATOM 44 CL LIG 1 -9.940 6.533 0.222 0.00 0.00 -0.084 Cl ATOM 45 C LIG 1 -7.551 3.757 -1.409 0.00 0.00 +0.027 A ATOM 46 C LIG 1 -6.380 2.979 1.914 0.00 0.00 +0.041 A ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 47 ATOM 47 C LIG 1 -2.175 -1.016 -0.111 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -3.291 -1.817 -0.752 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -3.477 -1.768 -2.145 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -4.507 -2.494 -2.771 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -5.362 -3.298 -1.984 0.00 0.00 -0.018 A ATOM 52 C LIG 1 -6.394 -4.022 -2.606 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -6.580 -3.957 -3.990 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -5.739 -3.167 -4.766 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -5.161 -3.360 -0.595 0.00 0.00 +0.009 A ATOM 56 C LIG 1 -4.709 -2.440 -4.160 0.00 0.00 +0.008 A ATOM 57 C LIG 1 -4.134 -2.632 0.013 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 31 47 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 58 ATOM 58 C LIG 1 1.391 0.048 3.894 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 1.828 -1.387 3.819 0.00 0.00 +0.307 C ATOM 60 O LIG 1 2.946 -1.809 4.062 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 0.836 -2.233 3.477 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 1.269 -3.115 3.500 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 18