REMARK Name = BDB017924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.758 0.097 2.026 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.118 -1.063 1.545 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.785 -0.986 1.175 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.088 -2.044 0.659 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.314 -1.467 0.385 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.369 -0.064 0.806 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.259 -3.199 0.509 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.047 0.186 1.251 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.655 1.329 1.714 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.019 2.483 1.779 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.000 1.293 2.095 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.335 0.160 1.988 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.416 -0.756 3.059 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.282 -0.534 4.134 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.071 0.612 4.164 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.134 0.887 5.488 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.000 1.540 3.130 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.136 1.317 2.054 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.655 1.159 3.398 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.240 0.044 2.422 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.151 -0.017 1.154 0.00 0.00 +0.029 C ATOM 22 C LIG 1 4.970 1.178 0.192 0.00 0.00 +0.035 C ATOM 23 C LIG 1 6.195 1.402 -0.693 0.00 0.00 +0.160 C ATOM 24 O LIG 1 6.829 0.160 -0.968 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 7.453 -0.402 0.188 0.00 0.00 +0.160 C ATOM 26 C LIG 1 6.646 -0.185 1.471 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 4.412 -1.162 3.187 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 4.672 -1.881 2.588 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.807 0.724 -0.299 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.896 0.924 -1.374 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -1.552 1.824 -2.405 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -1.886 3.243 -1.953 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -0.761 3.026 -2.916 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -2.521 1.167 -3.331 0.00 0.00 +0.219 C ATOM 35 O LIG 1 -3.679 0.950 -3.005 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -2.023 0.821 -4.550 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -2.647 0.375 -5.210 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -1.072 1.007 -4.829 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -2.496 -2.229 -0.012 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -2.717 -2.320 -1.511 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -3.981 -2.186 -2.131 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -4.116 -2.305 -3.526 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -3.002 -2.570 -4.313 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -3.162 -2.675 -6.022 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -1.758 -2.753 -3.726 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -1.622 -2.641 -2.340 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -5.500 -1.987 -1.203 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -6.605 -2.279 -2.099 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -5.359 -2.752 0.022 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -5.574 -0.263 -0.803 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11