REMARK Name = BDB019314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.321 -1.140 0.425 0.00 0.00 +0.042 A ATOM 2 C LIG 1 5.309 0.100 1.097 0.00 0.00 -0.036 A ATOM 3 C LIG 1 6.485 0.581 1.904 0.00 0.00 +0.044 C ATOM 4 C LIG 1 4.170 0.923 1.016 0.00 0.00 +0.032 A ATOM 5 C LIG 1 3.072 0.447 0.288 0.00 0.00 +0.069 A ATOM 6 C LIG 1 3.067 -0.790 -0.350 0.00 0.00 +0.090 A ATOM 7 N LIG 1 1.871 -1.012 -0.990 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 1.135 0.050 -0.742 0.00 0.00 +0.116 A ATOM 9 C LIG 1 -0.282 0.282 -1.176 0.00 0.00 +0.082 C ATOM 10 C LIG 1 -1.249 -0.580 -0.319 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.454 0.354 -0.073 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -3.316 -0.050 1.100 0.00 0.00 +0.004 A ATOM 13 C LIG 1 -4.609 -0.327 0.650 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -5.619 -0.734 1.495 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -5.301 -0.863 2.848 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -4.006 -0.588 3.322 0.00 0.00 +0.020 A ATOM 17 CL LIG 1 -6.519 -1.364 3.958 0.00 0.00 -0.083 Cl ATOM 18 N LIG 1 -4.698 -0.125 -0.719 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -5.528 -0.243 -1.280 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.999 -0.176 2.444 0.00 0.00 +0.009 A ATOM 21 N LIG 1 -1.780 1.668 0.081 0.00 0.00 -0.281 NA ATOM 22 C LIG 1 -3.486 0.305 -1.253 0.00 0.00 +0.243 C ATOM 23 O LIG 1 -3.295 0.572 -2.430 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 -0.772 1.749 -0.990 0.00 0.00 +0.071 C ATOM 25 C LIG 1 0.361 2.750 -0.711 0.00 0.00 +0.041 C ATOM 26 C LIG 1 1.299 2.254 0.380 0.00 0.00 +0.125 C ATOM 27 N LIG 1 1.833 0.959 0.013 0.00 0.00 -0.327 N ATOM 28 C LIG 1 4.201 -1.607 -0.282 0.00 0.00 +0.043 A ENDROOT BRANCH 10 29 ATOM 29 C LIG 1 -1.563 -1.980 -0.826 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -1.690 -3.030 0.099 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -1.525 -2.773 1.407 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -1.993 -4.329 -0.310 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -2.159 -5.597 0.844 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -2.176 -4.608 -1.662 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -2.057 -3.582 -2.597 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.755 -2.280 -2.184 0.00 0.00 +0.007 A ENDBRANCH 10 29 BRANCH 1 40 ATOM 37 C LIG 1 8.842 -2.255 -0.290 0.00 0.00 +0.128 C ATOM 38 N LIG 1 7.657 -1.462 -0.087 0.00 0.00 -0.314 N ATOM 39 H LIG 1 7.576 -0.581 -0.580 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 6.509 -2.028 0.423 0.00 0.00 +0.244 C ATOM 41 O LIG 1 6.417 -3.186 0.807 0.00 0.00 -0.270 OA ENDBRANCH 1 40 BRANCH 21 42 ATOM 42 C LIG 1 -2.599 2.847 0.338 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.462 3.349 -0.778 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -4.338 4.556 -0.535 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.965 3.209 -0.733 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 21 42 TORSDOF 4