REMARK Name = BDB018006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.721 0.635 -0.117 0.00 0.00 -0.266 N ATOM 2 C LIG 1 0.967 0.660 -1.292 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.282 0.288 -2.414 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.360 1.332 -1.000 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.527 0.353 -1.230 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.301 0.379 0.110 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.122 -0.863 0.371 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.464 -0.508 0.523 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.455 -1.435 0.767 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.063 -2.771 0.860 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.716 -3.150 0.713 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.252 -3.980 1.164 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.617 0.865 0.400 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.489 1.369 0.470 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.731 -2.189 0.469 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.212 0.598 1.085 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.400 1.494 0.152 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.252 2.699 0.006 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.324 1.612 0.507 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.151 1.503 0.878 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -2.348 0.561 -2.493 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.838 -0.560 -3.184 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.562 -1.788 -2.716 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.610 -0.425 -4.339 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.206 -1.813 -5.165 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.912 0.843 -4.829 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -3.442 1.970 -4.156 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.670 1.831 -2.998 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.549 -1.144 0.359 0.00 0.00 +0.063 A ATOM 30 C LIG 1 4.578 -1.780 -0.421 0.00 0.00 +0.062 A ATOM 31 C LIG 1 3.310 -1.206 -0.589 0.00 0.00 +0.142 A ATOM 32 C LIG 1 2.990 0.019 0.031 0.00 0.00 +0.078 A ATOM 33 C LIG 1 3.960 0.624 0.846 0.00 0.00 +0.028 A ATOM 34 C LIG 1 5.232 0.059 0.998 0.00 0.00 +0.017 A BRANCH 29 35 ATOM 35 C LIG 1 6.879 -1.797 0.497 0.00 0.00 +0.339 C ATOM 36 O LIG 1 7.173 -2.850 -0.046 0.00 0.00 -0.245 OA BRANCH 35 38 ATOM 37 C LIG 1 8.993 -1.628 1.474 0.00 0.00 +0.280 C ATOM 38 O LIG 1 7.693 -1.063 1.296 0.00 0.00 -0.464 OA ENDBRANCH 35 38 ENDBRANCH 29 35 BRANCH 31 39 ATOM 39 O LIG 1 2.311 -1.924 -1.203 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 2.671 -2.393 -2.502 0.00 0.00 +0.277 C ENDBRANCH 31 39 ENDBRANCH 1 32 BRANCH 16 41 ATOM 41 C LIG 1 -1.518 0.703 2.504 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -1.932 2.052 3.007 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.833 2.353 4.483 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -0.920 3.050 3.517 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 16 41 TORSDOF 7