REMARK Name = BDB051929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.179 -0.822 2.833 0.00 0.00 +0.037 C ATOM 2 C LIG 1 -1.033 -1.207 4.338 0.00 0.00 +0.115 C ATOM 3 N LIG 1 0.386 -1.522 4.482 0.00 0.00 -0.302 NA ATOM 4 H LIG 1 0.961 -0.754 4.145 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 0.440 -2.710 3.586 0.00 0.00 +0.084 C ATOM 6 C LIG 1 0.380 -3.856 4.544 0.00 0.00 +0.178 C ATOM 7 O LIG 1 -0.859 -3.638 5.351 0.00 0.00 -0.376 OA ATOM 8 C LIG 1 0.914 -2.197 2.250 0.00 0.00 +0.057 C ATOM 9 C LIG 1 -1.760 -2.519 4.905 0.00 0.00 +0.183 C ATOM 10 C LIG 1 -0.261 -1.194 1.872 0.00 0.00 -0.029 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -0.332 -0.825 0.449 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -1.476 -1.087 -0.314 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.527 -0.734 -1.665 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -0.432 -0.114 -2.278 0.00 0.00 -0.047 A ATOM 15 C LIG 1 0.716 0.136 -1.519 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.768 -0.223 -0.170 0.00 0.00 +0.008 A BRANCH 14 17 ATOM 17 C LIG 1 -0.480 0.267 -3.736 0.00 0.00 +0.038 C BRANCH 17 18 ATOM 18 C LIG 1 -0.316 -0.925 -4.686 0.00 0.00 +0.046 C BRANCH 18 19 ATOM 19 C LIG 1 1.058 -1.594 -4.628 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 O LIG 1 2.070 -0.615 -4.905 0.00 0.00 -0.488 OA BRANCH 20 21 ATOM 21 C LIG 1 3.234 -1.216 -5.313 0.00 0.00 +0.177 A ATOM 22 C LIG 1 4.303 -1.394 -4.431 0.00 0.00 +0.120 A ATOM 23 CL LIG 1 4.189 -0.926 -2.773 0.00 0.00 -0.077 Cl ATOM 24 C LIG 1 5.485 -1.974 -4.900 0.00 0.00 +0.145 A ATOM 25 F LIG 1 6.523 -2.173 -4.075 0.00 0.00 -0.204 F ATOM 26 C LIG 1 5.620 -2.356 -6.235 0.00 0.00 +0.043 A ATOM 27 C LIG 1 4.560 -2.159 -7.119 0.00 0.00 +0.045 A ATOM 28 C LIG 1 3.380 -1.584 -6.654 0.00 0.00 +0.166 A ATOM 29 F LIG 1 2.369 -1.397 -7.515 0.00 0.00 -0.202 F ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 BRANCH 1 31 ATOM 30 O LIG 1 -3.462 -0.595 2.450 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -2.388 -0.004 2.565 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -2.249 1.377 2.509 0.00 0.00 -0.290 N BRANCH 32 33 ATOM 33 C LIG 1 -3.459 2.167 2.364 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -3.704 3.474 3.076 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -4.462 2.250 3.487 0.00 0.00 +0.024 C ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 -0.979 2.101 2.692 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 -0.644 3.117 1.615 0.00 0.00 -0.010 A ATOM 38 C LIG 1 0.150 4.251 1.889 0.00 0.00 +0.064 A ATOM 39 CL LIG 1 0.747 4.524 3.498 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 0.477 5.152 0.858 0.00 0.00 +0.060 A ATOM 41 CL LIG 1 1.439 6.567 1.124 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 0.034 4.923 -0.447 0.00 0.00 +0.021 A ATOM 43 C LIG 1 -0.725 3.793 -0.734 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -1.053 2.899 0.285 0.00 0.00 +0.007 A ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 31 TORSDOF 10