REMARK Name = BDB017968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.367 1.061 -1.635 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -0.630 0.118 -0.631 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.849 0.174 0.033 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.354 -0.724 1.066 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -3.629 -0.303 1.389 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -4.027 0.923 0.674 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.729 -1.667 1.514 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.825 1.124 -0.225 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -2.585 2.055 -1.209 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -3.496 2.985 -1.520 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.371 2.032 -1.902 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.190 2.153 1.594 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.860 3.309 1.145 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.985 4.442 1.955 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.424 4.447 3.227 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.576 5.839 4.226 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.728 3.335 3.688 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.603 2.204 2.875 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -5.098 0.605 -0.212 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -6.423 0.726 0.277 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 0.941 1.102 -2.442 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 2.105 0.188 -1.919 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.516 0.701 -2.326 0.00 0.00 +0.022 C ATOM 24 C LIG 1 4.595 -0.392 -2.310 0.00 0.00 +0.085 C ATOM 25 N LIG 1 4.309 -1.364 -1.253 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 3.080 -2.119 -1.538 0.00 0.00 +0.085 C ATOM 27 C LIG 1 2.017 -1.299 -2.288 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 C LIG 1 5.438 -2.288 -1.013 0.00 0.00 +0.205 C BRANCH 28 29 ATOM 29 C LIG 1 6.650 -1.572 -0.429 0.00 0.00 +0.322 C ATOM 30 O LIG 1 7.725 -1.481 -1.008 0.00 0.00 -0.249 OA BRANCH 29 31 ATOM 31 O LIG 1 6.362 -1.067 0.802 0.00 0.00 -0.458 OA BRANCH 31 32 ATOM 32 C LIG 1 7.340 -0.290 1.535 0.00 0.00 +0.105 C ATOM 33 C LIG 1 8.570 -1.133 1.888 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.717 0.986 0.775 0.00 0.00 +0.055 C ATOM 35 C LIG 1 6.627 0.108 2.837 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 37 ATOM 36 C LIG 1 -0.252 -0.149 -4.424 0.00 0.00 +0.007 C ATOM 37 C LIG 1 0.681 0.970 -3.971 0.00 0.00 +0.036 C ENDBRANCH 21 37 BRANCH 21 38 ATOM 38 O LIG 1 1.416 2.458 -2.258 0.00 0.00 -0.384 OA ATOM 39 H LIG 1 1.464 2.617 -1.299 0.00 0.00 +0.211 HD ENDBRANCH 21 38 ENDBRANCH 1 21 BRANCH 5 40 ATOM 40 C LIG 1 -4.459 -1.024 2.340 0.00 0.00 +0.146 C BRANCH 40 41 ATOM 41 C LIG 1 -5.402 -2.041 1.734 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -6.675 -2.225 2.301 0.00 0.00 +0.006 A ATOM 43 C LIG 1 -7.560 -3.173 1.780 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -7.174 -3.958 0.697 0.00 0.00 +0.041 A ATOM 45 CL LIG 1 -8.263 -5.123 0.054 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -5.909 -3.808 0.137 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -5.024 -2.860 0.659 0.00 0.00 +0.006 A ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12