REMARK Name = BDB055419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.708 2.735 0.262 0.00 0.00 -0.202 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.934 1.780 -0.797 0.00 0.00 +0.070 A ATOM 3 C LIG 1 -1.366 0.471 -0.495 0.00 0.00 +0.071 A ATOM 4 CL LIG 1 -1.727 0.042 1.154 0.00 0.00 -0.081 Cl ATOM 5 C LIG 1 -1.522 -0.487 -1.520 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.300 -0.084 -2.849 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.927 1.224 -3.154 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.743 2.151 -2.131 0.00 0.00 +0.026 A BRANCH 5 9 ATOM 9 C LIG 1 -1.875 -1.889 -1.256 0.00 0.00 -0.016 A ATOM 10 C LIG 1 -0.918 -2.781 -0.747 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -1.244 -4.118 -0.499 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -2.538 -4.593 -0.753 0.00 0.00 +0.055 A ATOM 13 C LIG 1 -3.494 -3.705 -1.270 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.166 -2.370 -1.518 0.00 0.00 +0.009 A BRANCH 12 15 ATOM 15 C LIG 1 -2.903 -6.035 -0.500 0.00 0.00 +0.417 C ATOM 16 F LIG 1 -1.974 -6.712 0.231 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -3.056 -6.739 -1.656 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -4.078 -6.168 0.177 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S LIG 1 0.894 3.267 0.517 0.00 0.00 +0.075 S ATOM 20 O LIG 1 1.358 3.906 -0.696 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 0.931 3.989 1.774 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 1.765 1.716 0.786 0.00 0.00 +0.112 A ATOM 23 C LIG 1 2.649 1.121 -0.139 0.00 0.00 -0.017 A ATOM 24 C LIG 1 3.066 1.835 -1.400 0.00 0.00 +0.046 C ATOM 25 C LIG 1 3.141 -0.187 0.146 0.00 0.00 -0.004 A ATOM 26 C LIG 1 4.045 -0.895 -0.842 0.00 0.00 +0.048 C ATOM 27 C LIG 1 2.803 -0.832 1.361 0.00 0.00 +0.125 A ATOM 28 C LIG 1 1.986 -0.184 2.284 0.00 0.00 +0.048 A ATOM 29 C LIG 1 1.472 1.078 2.000 0.00 0.00 +0.032 A BRANCH 27 30 ATOM 30 O LIG 1 3.318 -2.088 1.535 0.00 0.00 -0.478 OA BRANCH 30 31 ATOM 31 C LIG 1 3.035 -2.831 2.721 0.00 0.00 +0.278 C ATOM 32 C LIG 1 1.708 -3.569 2.563 0.00 0.00 +0.064 C BRANCH 31 33 ATOM 33 C LIG 1 4.168 -3.837 2.913 0.00 0.00 +0.346 C ATOM 34 O LIG 1 4.063 -5.040 3.096 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 5.391 -3.263 2.915 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 6.010 -4.013 3.036 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 1 37 ATOM 37 C LIG 1 -1.811 3.663 0.608 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 C LIG 1 -1.849 4.913 -0.271 0.00 0.00 +0.020 C BRANCH 38 40 ATOM 39 C LIG 1 -4.336 5.414 0.013 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -2.912 5.923 0.171 0.00 0.00 -0.002 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12