REMARK Name = BDB013341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.263 -2.410 -0.705 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.398 -2.018 0.777 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.125 -1.272 1.197 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.842 -1.912 1.612 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.049 0.110 0.964 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.112 0.772 0.175 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.532 0.341 0.637 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.651 -1.147 1.005 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.029 2.304 0.189 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.100 3.034 1.390 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.038 4.428 1.381 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.907 5.107 0.172 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.829 6.825 0.160 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.837 4.403 -1.028 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.897 3.008 -1.021 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.642 0.767 -0.322 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.639 1.652 0.124 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.657 2.067 -0.736 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.864 3.154 -0.167 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.702 1.610 -2.049 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.722 0.731 -2.505 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.700 0.312 -1.649 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.325 0.707 0.946 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 2.030 0.490 2.275 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.308 -0.296 2.459 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.331 1.200 2.581 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.128 0.357 -0.340 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 1.956 -1.053 -0.744 0.00 0.00 -0.188 NA ATOM 29 H LIG 1 2.078 -1.726 0.027 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 2.655 -1.554 -2.180 0.00 0.00 +0.065 S ATOM 31 O LIG 1 2.226 -2.912 -2.421 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 2.450 -0.509 -3.161 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 4.413 -1.629 -1.947 0.00 0.00 +0.142 A ATOM 34 S LIG 1 4.964 -2.642 -0.683 0.00 0.00 -0.077 S ATOM 35 C LIG 1 6.600 -2.252 -0.998 0.00 0.00 +0.047 A ATOM 36 C LIG 1 6.728 -1.368 -2.046 0.00 0.00 +0.010 A ATOM 37 C LIG 1 5.464 -1.008 -2.595 0.00 0.00 +0.036 A ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 38 ATOM 38 C LIG 1 -1.600 -3.300 1.640 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -0.505 -4.348 1.695 0.00 0.00 +0.306 C ATOM 40 O LIG 1 0.183 -4.558 2.683 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -0.421 -5.126 0.595 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -1.063 -4.926 -0.109 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 11