REMARK Name = BDB018031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.236 -0.341 -0.786 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.304 -0.025 -1.778 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.456 0.640 -2.793 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.029 -0.624 -1.410 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.054 0.390 -0.904 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.861 -0.462 0.101 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.719 0.334 1.056 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.058 -0.027 0.889 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.078 0.541 1.621 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.720 1.510 2.559 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.377 1.883 2.748 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.946 2.259 3.510 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.177 -1.015 -0.079 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.038 -1.455 -0.369 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.361 1.289 1.993 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.806 -1.256 0.788 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.937 -1.367 -0.604 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.747 -2.238 -1.439 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.252 -1.517 -0.204 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.622 -1.064 0.301 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.859 1.138 -1.953 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.223 2.473 -1.708 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.835 3.054 -0.561 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.979 3.204 -2.626 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.422 4.835 -2.296 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.387 2.612 -3.817 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -3.036 1.289 -4.083 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.281 0.558 -3.159 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 6.317 0.883 -0.625 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.728 0.224 0.455 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.386 -0.175 0.394 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.598 0.075 -0.743 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.208 0.737 -1.817 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.551 1.138 -1.763 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 O LIG 1 8.462 1.094 0.442 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.739 1.286 -0.518 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.190 1.911 -1.619 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.124 2.118 -1.409 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -1.273 -2.447 1.498 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -0.189 -2.946 2.414 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.527 -3.420 3.806 0.00 0.00 +0.005 C ATOM 42 C LIG 1 0.235 -2.139 3.617 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6