REMARK Name = BDB063194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 -0.194 0.737 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.118 0.756 1.108 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -1.438 0.670 0.633 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.869 -0.353 -0.227 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.897 -1.300 -0.578 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.423 -1.223 -0.111 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.171 -0.427 -0.674 0.00 0.00 -0.324 N ATOM 8 C LIG 1 -3.678 -1.431 -1.628 0.00 0.00 +0.087 C ATOM 9 C LIG 1 -4.847 -0.707 -2.325 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -5.395 0.246 -1.270 0.00 0.00 +0.137 C ATOM 11 C LIG 1 -4.128 0.679 -0.512 0.00 0.00 +0.137 C BRANCH 8 12 ATOM 12 C LIG 1 -4.098 -2.694 -0.867 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 C LIG 1 -4.497 -3.801 -1.806 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -4.375 -3.778 -3.020 0.00 0.00 -0.251 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.008 -4.872 -1.153 0.00 0.00 -0.481 OA ATOM 16 H LIG 1 -5.039 -4.758 -0.182 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 8 12 BRANCH 10 17 ATOM 17 O LIG 1 -6.295 -0.432 -0.385 0.00 0.00 -0.375 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.638 -0.500 -0.866 0.00 0.00 +0.162 C BRANCH 18 19 ATOM 19 C LIG 1 -8.432 0.736 -0.461 0.00 0.00 +0.056 C BRANCH 19 20 ATOM 20 C LIG 1 -8.475 0.913 1.055 0.00 0.00 +0.161 C BRANCH 20 21 ATOM 21 O LIG 1 -9.350 1.983 1.418 0.00 0.00 -0.383 OA ATOM 22 C LIG 1 -8.734 3.261 1.337 0.00 0.00 +0.193 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 O LIG 1 2.133 -0.240 1.110 0.00 0.00 -0.489 OA BRANCH 23 27 ATOM 24 N LIG 1 5.355 1.166 1.122 0.00 0.00 -0.327 N ATOM 25 C LIG 1 5.011 -0.105 1.773 0.00 0.00 +0.109 C ATOM 26 C LIG 1 3.847 0.119 2.737 0.00 0.00 +0.063 C ATOM 27 C LIG 1 2.639 0.739 2.028 0.00 0.00 +0.176 C ATOM 28 C LIG 1 3.061 2.013 1.290 0.00 0.00 +0.063 C ATOM 29 C LIG 1 4.241 1.756 0.355 0.00 0.00 +0.109 C BRANCH 24 32 ATOM 30 C LIG 1 8.571 0.259 -0.599 0.00 0.00 +0.122 A ATOM 31 C LIG 1 7.336 0.135 0.053 0.00 0.00 +0.071 A ATOM 32 C LIG 1 6.596 1.263 0.458 0.00 0.00 +0.069 A ATOM 33 C LIG 1 7.163 2.526 0.183 0.00 0.00 +0.145 A ATOM 34 F LIG 1 6.534 3.648 0.571 0.00 0.00 -0.204 F ATOM 35 C LIG 1 8.385 2.665 -0.468 0.00 0.00 +0.044 A ATOM 36 C LIG 1 9.085 1.530 -0.862 0.00 0.00 +0.048 A BRANCH 30 37 ATOM 37 O LIG 1 9.358 -0.766 -1.044 0.00 0.00 -0.492 OA BRANCH 37 39 ATOM 38 C LIG 1 8.112 -2.734 -1.715 0.00 0.00 +0.048 C ATOM 39 C LIG 1 9.026 -2.104 -0.678 0.00 0.00 +0.225 C ENDBRANCH 37 39 ENDBRANCH 30 37 ENDBRANCH 24 32 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 14