REMARK Name = BDB026317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.971 -1.735 0.694 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.376 -0.539 0.220 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.005 -0.348 0.303 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.828 -1.343 0.856 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.230 -2.518 1.325 0.00 0.00 +0.135 A ATOM 6 F LIG 1 1.976 -3.507 1.840 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.148 -2.718 1.247 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.035 -0.764 1.742 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.617 -2.228 1.542 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.117 -2.655 0.203 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.379 -3.384 0.333 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.082 -3.397 -0.559 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.544 -3.782 -1.971 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.752 -2.584 -0.693 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.369 -1.888 0.564 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.080 -2.379 1.753 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.276 -1.158 0.976 0.00 0.00 +0.111 A ATOM 18 S LIG 1 4.203 -0.619 -0.375 0.00 0.00 -0.071 S ATOM 19 C LIG 1 5.627 -0.676 0.577 0.00 0.00 +0.024 A ATOM 20 C LIG 1 5.308 -1.115 1.845 0.00 0.00 +0.124 A ATOM 21 N LIG 1 3.974 -1.391 2.069 0.00 0.00 -0.247 NA BRANCH 19 22 ATOM 22 C LIG 1 6.963 -0.304 0.012 0.00 0.00 +0.128 C BRANCH 22 23 ATOM 23 N LIG 1 7.618 0.762 0.787 0.00 0.00 -0.293 NA ATOM 24 C LIG 1 9.023 0.955 0.369 0.00 0.00 +0.113 C ATOM 25 C LIG 1 9.226 2.149 -0.578 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.809 3.397 -0.008 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.773 3.251 0.973 0.00 0.00 +0.175 C ATOM 28 C LIG 1 6.870 2.040 0.700 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.276 0.420 -0.288 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.243 0.103 -0.231 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.001 1.640 -0.850 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.100 2.126 -1.077 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.232 2.390 -1.245 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -2.424 2.883 -2.601 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -3.536 3.581 -2.894 0.00 0.00 +0.080 A ATOM 36 C LIG 1 -4.568 3.862 -1.861 0.00 0.00 +0.252 A ATOM 37 O LIG 1 -5.573 4.492 -2.177 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.299 3.370 -0.586 0.00 0.00 -0.318 N ATOM 39 C LIG 1 -5.267 3.587 0.477 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.149 2.652 -0.299 0.00 0.00 +0.102 A BRANCH 34 41 ATOM 41 C LIG 1 -1.381 2.560 -3.633 0.00 0.00 +0.372 C ATOM 42 F LIG 1 -1.267 1.212 -3.788 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -1.733 3.039 -4.860 0.00 0.00 -0.204 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7