REMARK Name = BDB055451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.946 0.674 1.235 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.239 0.154 1.606 0.00 0.00 +0.055 A ATOM 3 C LIG 1 3.063 0.696 2.606 0.00 0.00 -0.025 A ATOM 4 C LIG 1 2.671 1.842 3.494 0.00 0.00 +0.046 C ATOM 5 C LIG 1 4.307 0.086 2.842 0.00 0.00 +0.044 A ATOM 6 C LIG 1 4.725 -1.012 2.090 0.00 0.00 +0.131 A ATOM 7 F LIG 1 5.925 -1.544 2.367 0.00 0.00 -0.205 F ATOM 8 C LIG 1 3.924 -1.559 1.083 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.678 -0.952 0.856 0.00 0.00 +0.036 A BRANCH 8 10 ATOM 10 C LIG 1 4.354 -2.721 0.287 0.00 0.00 -0.015 A ATOM 11 C LIG 1 5.604 -2.741 -0.356 0.00 0.00 +0.010 A ATOM 12 C LIG 1 6.007 -3.841 -1.119 0.00 0.00 +0.020 A ATOM 13 C LIG 1 5.163 -4.940 -1.249 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 5.657 -6.294 -2.188 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 3.921 -4.948 -0.621 0.00 0.00 +0.020 A ATOM 16 C LIG 1 3.521 -3.846 0.142 0.00 0.00 +0.010 A ENDBRANCH 8 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 -0.291 0.495 2.411 0.00 0.00 +0.075 S ATOM 18 O LIG 1 -0.110 -0.752 3.123 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -0.394 1.764 3.103 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 -1.761 0.272 1.398 0.00 0.00 +0.112 A ATOM 21 C LIG 1 -3.003 0.876 1.700 0.00 0.00 -0.017 A ATOM 22 C LIG 1 -3.209 1.652 2.977 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -4.068 0.737 0.767 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -5.403 1.401 1.013 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -3.887 -0.058 -0.383 0.00 0.00 +0.125 A ATOM 26 C LIG 1 -2.681 -0.720 -0.613 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -1.619 -0.545 0.266 0.00 0.00 +0.032 A BRANCH 25 28 ATOM 28 O LIG 1 -4.962 -0.239 -1.217 0.00 0.00 -0.478 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.682 0.004 -2.607 0.00 0.00 +0.278 C ATOM 30 C LIG 1 -5.766 0.930 -3.139 0.00 0.00 +0.064 C BRANCH 29 31 ATOM 31 C LIG 1 -4.728 -1.315 -3.375 0.00 0.00 +0.346 C ATOM 32 O LIG 1 -4.413 -1.439 -4.549 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.165 -2.357 -2.624 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 -5.373 -2.052 -1.712 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 1 35 ATOM 35 C LIG 1 0.921 1.924 0.427 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 1.222 1.612 -1.041 0.00 0.00 +0.020 C BRANCH 36 38 ATOM 37 C LIG 1 1.376 2.553 -3.373 0.00 0.00 +0.004 C ATOM 38 C LIG 1 1.077 2.858 -1.914 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 11