REMARK Name = BDB001214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.059 0.229 1.777 0.00 0.00 +0.255 C ATOM 2 N LIG 1 0.259 -0.918 1.837 0.00 0.00 -0.296 N ATOM 3 C LIG 1 0.485 -2.122 1.046 0.00 0.00 +0.132 C ATOM 4 O LIG 1 0.845 1.197 2.507 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 0.877 0.405 -1.426 0.00 0.00 +0.067 C ATOM 6 C LIG 1 2.086 0.313 -0.566 0.00 0.00 +0.058 A ATOM 7 C LIG 1 2.134 0.242 0.813 0.00 0.00 +0.097 A ATOM 8 S LIG 1 3.756 0.240 1.347 0.00 0.00 -0.062 S ATOM 9 C LIG 1 4.302 0.268 -0.289 0.00 0.00 +0.109 A ATOM 10 N LIG 1 3.328 0.292 -1.182 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 5.738 0.257 -0.642 0.00 0.00 +0.007 A ATOM 12 C LIG 1 6.098 0.199 -2.000 0.00 0.00 +0.011 A ATOM 13 C LIG 1 7.439 0.184 -2.400 0.00 0.00 +0.013 A ATOM 14 C LIG 1 8.465 0.223 -1.448 0.00 0.00 +0.055 A ATOM 15 C LIG 1 8.118 0.293 -0.092 0.00 0.00 +0.013 A ATOM 16 C LIG 1 6.774 0.307 0.304 0.00 0.00 +0.011 A BRANCH 14 17 ATOM 17 C LIG 1 9.913 0.231 -1.874 0.00 0.00 +0.417 C ATOM 18 F LIG 1 10.739 -0.357 -0.964 0.00 0.00 -0.166 F ATOM 19 F LIG 1 10.129 -0.425 -3.048 0.00 0.00 -0.166 F ATOM 20 F LIG 1 10.393 1.492 -2.055 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 -0.983 -0.853 2.601 0.00 0.00 +0.142 C BRANCH 21 22 ATOM 22 C LIG 1 -2.173 -0.552 1.718 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -2.421 0.761 1.288 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.500 1.042 0.448 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -4.353 0.017 0.054 0.00 0.00 +0.122 A ATOM 26 C LIG 1 -4.097 -1.298 0.439 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -3.018 -1.581 1.278 0.00 0.00 +0.009 A BRANCH 25 28 ATOM 28 O LIG 1 -5.381 0.259 -0.808 0.00 0.00 -0.475 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.625 0.703 -0.218 0.00 0.00 +0.200 C ATOM 30 C LIG 1 -7.072 -0.076 1.028 0.00 0.00 +0.067 C ATOM 31 C LIG 1 -6.577 2.208 0.074 0.00 0.00 +0.067 C BRANCH 29 32 ATOM 32 C LIG 1 -7.675 0.452 -1.311 0.00 0.00 +0.348 C ATOM 33 O LIG 1 -8.472 1.259 -1.767 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 -7.693 -0.823 -1.765 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 -8.377 -0.813 -2.466 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9