REMARK Name = BDB017875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.106 1.663 -0.327 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -2.881 2.354 -0.330 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.726 1.657 -0.006 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.349 2.136 0.009 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.464 1.049 0.282 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.309 -0.146 0.665 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.027 3.289 -0.206 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.714 0.314 0.335 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -2.905 -0.379 0.323 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.943 -1.688 0.603 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.092 0.285 0.001 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.249 -0.501 2.166 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.630 -1.781 2.618 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.613 -2.110 3.977 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.234 -1.156 4.914 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.217 -1.555 6.587 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.117 0.126 4.504 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.100 0.453 3.143 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 -5.707 3.490 0.344 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -5.408 2.383 -0.673 0.00 0.00 +0.085 C ATOM 21 C LIG 1 -5.363 2.951 -2.097 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 -6.497 1.455 -0.625 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -7.313 1.942 -0.833 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.061 -1.203 -0.262 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 1.135 -1.959 -0.111 0.00 0.00 +0.179 C BRANCH 25 26 ATOM 26 C LIG 1 0.987 -3.227 -0.925 0.00 0.00 +0.070 C ATOM 27 C LIG 1 1.171 -3.121 -2.434 0.00 0.00 +0.019 C ATOM 28 C LIG 1 2.237 -3.769 -1.605 0.00 0.00 +0.019 C BRANCH 26 29 ATOM 29 C LIG 1 0.012 -4.228 -0.399 0.00 0.00 +0.219 C ATOM 30 O LIG 1 0.346 -5.106 0.382 0.00 0.00 -0.275 OA ATOM 31 N LIG 1 -1.272 -4.057 -0.819 0.00 0.00 -0.329 N ATOM 32 H LIG 1 -1.549 -3.170 -1.221 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -1.983 -4.604 -0.352 0.00 0.00 +0.145 HD ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 34 ATOM 34 C LIG 1 1.903 1.192 0.456 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 2.730 1.087 -0.821 0.00 0.00 -0.005 A ATOM 36 C LIG 1 4.086 0.675 -0.798 0.00 0.00 +0.094 A ATOM 37 C LIG 1 4.834 0.581 -1.981 0.00 0.00 +0.047 A ATOM 38 C LIG 1 4.246 0.921 -3.196 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 5.163 0.805 -4.647 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 2.929 1.356 -3.244 0.00 0.00 +0.020 A ATOM 41 C LIG 1 2.181 1.443 -2.067 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 4.855 0.246 0.756 0.00 0.00 -0.006 S ATOM 43 O LIG 1 4.370 -1.084 1.071 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 4.614 1.363 1.649 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 6.604 0.150 0.507 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10