REMARK Name = BDB056641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.225 0.997 0.630 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.380 0.062 0.539 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.587 -0.527 -0.894 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.263 0.434 -2.052 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.829 1.851 -1.657 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.009 2.752 -1.247 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.139 1.776 -0.471 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.181 2.443 -0.467 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.368 -1.105 1.537 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.374 -2.096 1.509 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.416 -3.183 2.386 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.468 -3.304 3.289 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.522 -4.641 4.369 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.480 -2.349 3.318 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.434 -1.260 2.444 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.975 -1.150 -1.063 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.104 -2.547 -1.147 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.362 -3.136 -1.273 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.499 -4.848 -1.366 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.509 -2.348 -1.320 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.396 -0.961 -1.240 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.139 -0.366 -1.109 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.477 1.317 1.917 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -0.097 0.619 4.369 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -0.438 1.476 3.158 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.790 0.515 2.123 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 2.740 0.707 0.984 0.00 0.00 -0.192 NA ATOM 28 H LIG 1 2.434 1.502 0.400 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 3.036 -0.634 0.009 0.00 0.00 +0.034 S ATOM 30 O LIG 1 1.978 -0.669 -0.979 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.265 -1.768 0.879 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.612 -0.191 -0.813 0.00 0.00 +0.095 C ATOM 33 C LIG 1 5.707 0.026 0.239 0.00 0.00 +0.036 C ATOM 34 C LIG 1 5.010 -1.354 -1.735 0.00 0.00 +0.036 C ATOM 35 C LIG 1 4.429 1.082 -1.651 0.00 0.00 +0.036 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -0.056 2.516 -2.835 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -0.805 2.654 -4.142 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -1.997 2.458 -4.309 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 0.002 3.061 -5.150 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 0.931 3.196 -4.883 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11