REMARK Name = BDB023552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.215 0.994 -0.203 0.00 0.00 +0.194 C ATOM 2 N LIG 1 2.469 -0.443 0.007 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.318 -1.119 0.382 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.140 -2.318 0.487 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.258 -0.133 0.557 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.053 -0.333 0.965 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -1.916 0.777 1.022 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -1.397 2.044 0.658 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.070 2.201 0.248 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.375 3.417 -0.090 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.761 1.104 0.192 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 2.408 1.479 -1.648 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.962 0.707 -2.742 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.116 1.160 -4.056 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.703 2.398 -4.297 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 2.891 2.956 -5.913 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.130 3.191 -3.236 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.977 2.737 -1.923 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 4.255 1.592 0.983 0.00 0.00 +0.197 C ATOM 20 O LIG 1 2.870 1.796 0.783 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 -3.377 0.612 1.470 0.00 0.00 +0.091 C ATOM 22 C LIG 1 -3.377 0.137 2.935 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 -4.164 -0.354 0.507 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -4.231 0.227 -0.933 0.00 0.00 +0.029 C ATOM 25 C LIG 1 -4.847 -0.730 -1.944 0.00 0.00 +0.166 C ATOM 26 S LIG 1 -6.515 -1.160 -1.516 0.00 0.00 -0.031 S ATOM 27 O LIG 1 -7.317 0.047 -1.512 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -6.898 -2.310 -2.311 0.00 0.00 -0.174 OA ATOM 29 C LIG 1 -6.319 -1.701 0.162 0.00 0.00 +0.166 C ATOM 30 C LIG 1 -5.593 -0.668 1.015 0.00 0.00 +0.029 C ENDBRANCH 21 23 BRANCH 21 31 ATOM 31 O LIG 1 -4.019 1.891 1.441 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -4.846 1.840 1.949 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 7 21 BRANCH 2 33 ATOM 33 C LIG 1 3.599 -1.163 -0.578 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 4.574 -1.749 0.425 0.00 0.00 +0.059 A ATOM 35 N LIG 1 5.805 -1.173 0.491 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 6.694 -1.693 1.374 0.00 0.00 +0.131 A ATOM 37 C LIG 1 6.421 -2.768 2.201 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 7.600 -3.367 3.294 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 5.166 -3.354 2.121 0.00 0.00 +0.023 A ATOM 40 C LIG 1 4.231 -2.842 1.220 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7