REMARK Name = BDB013362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.665 3.134 -0.065 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.335 2.103 -1.162 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.822 1.838 -1.068 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.030 2.545 -1.696 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.368 0.879 -0.165 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.173 -0.327 0.137 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.712 -0.102 0.152 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -3.143 0.801 -1.013 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.819 -1.516 -0.767 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.567 -2.768 -0.176 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.230 -3.876 -0.957 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.145 -3.747 -2.340 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.292 -5.105 -3.300 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.404 -2.522 -2.948 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.745 -1.414 -2.167 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.342 0.315 1.483 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.724 0.109 1.666 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.351 0.455 2.864 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.040 0.184 3.055 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.619 1.013 3.906 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.252 1.225 3.745 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.622 0.877 2.545 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.104 0.872 0.085 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.448 0.285 1.438 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.166 1.051 2.709 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.582 0.861 2.256 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.931 0.214 -1.058 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.379 0.468 -0.897 0.00 0.00 -0.192 NA ATOM 29 H LIG 1 3.635 1.445 -0.746 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.421 -0.234 -2.010 0.00 0.00 +0.034 S ATOM 31 O LIG 1 3.784 -0.146 -3.306 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.709 0.387 -1.781 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 4.516 -1.971 -1.544 0.00 0.00 +0.221 C BRANCH 33 34 ATOM 34 C LIG 1 4.657 -2.146 -0.061 0.00 0.00 -0.007 A ATOM 35 C LIG 1 3.621 -2.701 0.684 0.00 0.00 +0.116 A ATOM 36 N LIG 1 3.664 -2.906 2.019 0.00 0.00 -0.263 NA ATOM 37 C LIG 1 4.804 -2.551 2.648 0.00 0.00 +0.111 A ATOM 38 C LIG 1 5.898 -1.999 2.003 0.00 0.00 +0.020 A ATOM 39 C LIG 1 5.822 -1.797 0.627 0.00 0.00 +0.008 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -2.591 2.740 -2.560 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -4.011 3.167 -2.858 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -4.986 2.955 -2.159 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.106 3.821 -4.041 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -3.253 3.938 -4.501 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 12