REMARK Name = BDB047816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.363 -0.384 0.160 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.546 1.012 0.287 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.833 1.505 0.527 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.918 0.630 0.640 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.750 -0.759 0.514 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.454 -1.250 0.270 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.588 1.858 0.177 0.00 0.00 -0.326 N ATOM 8 C LIG 1 0.950 2.462 1.484 0.00 0.00 +0.120 C ATOM 9 C LIG 1 2.027 3.547 1.273 0.00 0.00 +0.103 C ATOM 10 N LIG 1 1.552 4.694 0.465 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 2.667 5.328 -0.232 0.00 0.00 +0.105 C ATOM 12 C LIG 1 0.472 4.297 -0.465 0.00 0.00 +0.103 C ATOM 13 C LIG 1 0.511 2.828 -0.945 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -3.899 -1.677 0.633 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -5.091 -1.445 -0.076 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.185 -2.316 0.038 0.00 0.00 +0.059 A ATOM 17 C LIG 1 -6.097 -3.437 0.868 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -4.923 -3.684 1.578 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.837 -2.812 1.460 0.00 0.00 +0.008 A BRANCH 16 20 ATOM 20 C LIG 1 -7.409 -2.007 -0.738 0.00 0.00 +0.337 C ATOM 21 O LIG 1 -7.572 -1.040 -1.461 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 -8.379 -2.924 -0.574 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 -9.110 -2.595 -1.139 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 5 14 BRANCH 1 25 ATOM 24 C LIG 1 1.445 -2.081 -0.230 0.00 0.00 +0.250 C ATOM 25 N LIG 1 0.960 -0.803 -0.094 0.00 0.00 -0.280 N ATOM 26 H LIG 1 1.599 -0.012 -0.154 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 0.806 -3.124 -0.148 0.00 0.00 -0.270 OA BRANCH 24 32 ATOM 28 C LIG 1 6.394 -0.883 0.273 0.00 0.00 +0.048 C ATOM 29 C LIG 1 5.254 -1.619 -0.375 0.00 0.00 +0.004 A ATOM 30 C LIG 1 3.918 -1.467 0.053 0.00 0.00 +0.059 A ATOM 31 CL LIG 1 3.589 -0.429 1.405 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 2.886 -2.180 -0.587 0.00 0.00 +0.056 A ATOM 33 C LIG 1 3.196 -3.068 -1.630 0.00 0.00 +0.017 A ATOM 34 C LIG 1 4.513 -3.226 -2.051 0.00 0.00 +0.039 A ATOM 35 C LIG 1 5.522 -2.503 -1.427 0.00 0.00 +0.128 A ATOM 36 F LIG 1 6.782 -2.674 -1.854 0.00 0.00 -0.205 F ENDBRANCH 24 32 ENDBRANCH 1 25 TORSDOF 6