REMARK Name = BDB033962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.013 -0.735 -0.314 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.584 -3.126 -0.102 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.439 -2.009 -0.900 0.00 0.00 -0.304 N ATOM 4 H LIG 1 0.106 -2.186 -1.842 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.522 -3.096 1.121 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 1.062 -5.599 -0.023 0.00 0.00 +0.013 C ATOM 7 C LIG 1 0.836 -4.385 -0.906 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.518 -0.652 -0.429 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.110 0.211 0.473 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.502 0.825 1.003 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.145 -1.264 -1.295 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.511 0.623 0.327 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -4.124 0.881 1.718 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -5.610 1.147 1.695 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -6.511 0.110 1.419 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.884 0.355 1.386 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.370 1.638 1.629 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.483 2.675 1.909 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.109 2.432 1.942 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -3.628 1.873 -0.593 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -2.861 1.759 -1.842 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -3.030 0.831 -2.242 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -3.218 2.433 -2.517 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.613 0.464 -1.053 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 2.044 0.671 -0.669 0.00 0.00 +0.081 A ATOM 26 S LIG 1 3.312 0.131 -1.690 0.00 0.00 -0.072 S ATOM 27 C LIG 1 4.459 0.694 -0.546 0.00 0.00 +0.043 A ATOM 28 C LIG 1 3.805 1.274 0.529 0.00 0.00 +0.053 A ATOM 29 C LIG 1 4.434 1.885 1.729 0.00 0.00 +0.067 C ATOM 30 N LIG 1 2.421 1.272 0.439 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 5.889 0.551 -0.810 0.00 0.00 +0.009 A ATOM 32 C LIG 1 6.589 -0.646 -0.584 0.00 0.00 +0.049 A ATOM 33 CL LIG 1 5.816 -2.064 0.036 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 7.962 -0.721 -0.844 0.00 0.00 +0.020 A ATOM 35 C LIG 1 8.649 0.394 -1.326 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.966 1.587 -1.547 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.596 1.665 -1.291 0.00 0.00 +0.010 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11