REMARK Name = BDB023613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.430 -1.199 -0.363 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.829 0.018 -0.741 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.454 0.152 -0.614 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.381 1.286 -1.000 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.691 0.919 -0.772 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.811 -0.391 -0.107 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.044 2.331 -1.454 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.373 -0.852 -0.133 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.194 -2.062 0.198 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.567 -3.078 0.625 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.575 -2.240 0.086 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.785 -1.279 -0.900 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.433 -1.783 -2.170 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.324 -2.567 -2.910 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.586 -2.850 -2.399 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.683 -3.811 -3.310 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.968 -2.349 -1.159 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.078 -1.565 -0.420 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.940 -1.446 -0.479 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.646 -0.188 -0.007 0.00 0.00 +0.095 A ATOM 21 N LIG 1 4.846 -0.021 1.360 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.481 1.121 1.492 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.726 1.694 0.280 0.00 0.00 -0.339 N ATOM 24 C LIG 1 6.405 2.946 0.067 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.224 0.868 -0.686 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 3.838 -1.242 -3.090 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.371 -1.973 -1.864 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.284 -2.501 0.448 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 4.585 -2.021 1.248 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.270 -0.082 1.209 0.00 0.00 -0.345 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.090 -1.056 2.228 0.00 0.00 +0.191 C BRANCH 31 32 ATOM 32 C LIG 1 -2.889 -0.624 3.455 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 O LIG 1 -2.756 -1.567 4.509 0.00 0.00 -0.393 OA ATOM 34 H LIG 1 -1.843 -1.508 4.841 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 35 ATOM 35 C LIG 1 -2.801 1.835 -0.967 0.00 0.00 +0.148 C BRANCH 35 36 ATOM 36 C LIG 1 -3.192 2.591 0.274 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -2.350 3.555 0.825 0.00 0.00 +0.117 A ATOM 38 N LIG 1 -2.631 4.261 1.944 0.00 0.00 -0.243 NA ATOM 39 C LIG 1 -3.808 3.989 2.539 0.00 0.00 +0.129 A ATOM 40 CL LIG 1 -4.120 4.900 3.959 0.00 0.00 -0.062 Cl ATOM 41 C LIG 1 -4.723 3.058 2.080 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -4.407 2.349 0.925 0.00 0.00 +0.009 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11