REMARK Name = BDB017882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.251 -0.493 -0.971 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.552 0.731 -1.039 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.170 0.704 -1.129 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.226 1.823 -1.204 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.050 1.288 -1.212 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.030 -0.178 -1.235 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.557 2.992 -1.259 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.442 -0.477 -1.153 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.107 -1.680 -1.091 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.434 -2.836 -1.105 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.501 -1.694 -0.998 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.614 -0.739 -2.547 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.179 -0.263 -3.803 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.703 -0.779 -4.992 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.667 -1.781 -4.946 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.311 -2.417 -6.409 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.112 -2.271 -3.723 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.588 -1.755 -2.534 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.451 -1.786 -1.292 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.779 -0.484 -0.824 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 5.188 -0.063 0.623 0.00 0.00 +0.029 C ATOM 22 C LIG 1 4.710 -1.034 1.719 0.00 0.00 +0.035 C ATOM 23 C LIG 1 5.161 -0.561 3.096 0.00 0.00 +0.160 C ATOM 24 O LIG 1 6.578 -0.407 3.138 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 7.037 0.578 2.215 0.00 0.00 +0.160 C ATOM 26 C LIG 1 6.705 0.168 0.785 0.00 0.00 +0.035 C ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 O LIG 1 5.275 0.533 -1.715 0.00 0.00 -0.384 OA ATOM 28 H LIG 1 4.886 0.366 -2.592 0.00 0.00 +0.211 HD ENDBRANCH 20 27 ENDBRANCH 1 20 BRANCH 6 29 ATOM 29 O LIG 1 -1.750 -0.695 -0.116 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.300 -0.345 1.187 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -1.894 -1.332 2.170 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -2.561 -0.796 3.426 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -3.404 -1.360 2.321 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -1.148 -2.638 2.253 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 0.092 -2.422 2.918 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -0.126 -2.162 3.829 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -2.255 2.079 -1.444 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -2.945 2.521 -0.167 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.276 2.189 0.174 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -4.813 2.579 1.410 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -4.047 3.335 2.294 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -4.712 3.803 3.810 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -2.757 3.722 1.958 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -2.215 3.322 0.737 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -5.322 1.326 -0.989 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -5.229 2.056 -2.240 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -4.969 -0.076 -0.897 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -6.998 1.489 -0.446 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12