REMARK Name = BDB054007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.149 -0.507 1.340 0.00 0.00 +0.066 A ATOM 2 N LIG 1 -2.389 -1.038 1.028 0.00 0.00 -0.256 N ATOM 3 N LIG 1 -3.394 -0.456 1.719 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 -2.797 0.485 2.441 0.00 0.00 +0.235 A ATOM 5 C LIG 1 -1.404 0.484 2.271 0.00 0.00 +0.096 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.215 -0.926 1.384 0.00 0.00 +0.071 C ATOM 7 C LIG 1 0.042 -0.977 0.731 0.00 0.00 +0.032 C BRANCH 6 10 ATOM 8 N LIG 1 3.540 -1.496 1.566 0.00 0.00 -0.186 N ATOM 9 H LIG 1 3.435 -1.343 2.564 0.00 0.00 +0.176 HD ATOM 10 C LIG 1 2.441 -1.409 0.704 0.00 0.00 +0.256 C ATOM 11 O LIG 1 2.472 -1.664 -0.488 0.00 0.00 -0.269 OA BRANCH 8 12 ATOM 12 S LIG 1 4.962 -2.281 1.221 0.00 0.00 +0.045 S ATOM 13 O LIG 1 4.716 -3.376 0.315 0.00 0.00 -0.155 OA ATOM 14 O LIG 1 5.550 -2.528 2.523 0.00 0.00 -0.155 OA BRANCH 12 15 ATOM 15 C LIG 1 5.972 -1.036 0.424 0.00 0.00 +0.189 C BRANCH 15 16 ATOM 16 C LIG 1 5.395 -0.489 -0.875 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C LIG 1 6.377 0.479 -1.540 0.00 0.00 +0.001 C BRANCH 17 19 ATOM 18 C LIG 1 4.616 1.804 -2.831 0.00 0.00 +0.004 C ATOM 19 C LIG 1 5.903 0.998 -2.900 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 6 10 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 C LIG 1 -2.718 -2.170 0.160 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 -3.446 -1.727 -1.090 0.00 0.00 -0.008 A ATOM 22 C LIG 1 -4.842 -1.806 -1.222 0.00 0.00 +0.046 A ATOM 23 CL LIG 1 -5.852 -2.476 0.008 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -5.476 -1.354 -2.387 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -4.733 -0.826 -3.453 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -3.341 -0.742 -3.323 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -2.707 -1.186 -2.160 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 C LIG 1 -5.430 -0.329 -4.694 0.00 0.00 +0.417 C ATOM 29 F LIG 1 -5.835 0.964 -4.579 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -6.546 -1.047 -4.999 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -4.643 -0.379 -5.805 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 4 32 ATOM 32 O LIG 1 -3.629 1.250 3.176 0.00 0.00 -0.473 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.017 2.311 3.906 0.00 0.00 +0.169 C ATOM 34 C LIG 1 -2.841 3.538 3.013 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -3.951 2.648 5.066 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 12