REMARK Name = BDB061844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.818 1.291 -0.760 0.00 0.00 -0.307 N ATOM 2 H LIG 1 2.673 1.646 -1.174 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.759 2.110 -1.073 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.945 3.172 -1.657 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.614 1.699 -0.716 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.583 1.675 -1.726 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -2.901 1.294 -1.404 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.080 1.156 -2.174 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -5.081 0.744 -1.329 0.00 0.00 +0.095 A ATOM 10 N LIG 1 -4.583 0.637 -0.039 0.00 0.00 -0.283 N ATOM 11 C LIG 1 -5.328 0.235 1.099 0.00 0.00 +0.263 C ATOM 12 O LIG 1 -4.717 -0.048 2.128 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -3.221 0.962 -0.082 0.00 0.00 +0.057 A ATOM 14 C LIG 1 -2.248 1.019 0.938 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -0.945 1.398 0.603 0.00 0.00 +0.015 A BRANCH 11 16 ATOM 16 C LIG 1 -6.804 0.107 1.133 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.627 1.131 0.659 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -9.006 0.978 0.734 0.00 0.00 +0.124 A ATOM 19 F LIG 1 -9.800 1.952 0.273 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -9.577 -0.166 1.284 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -8.755 -1.178 1.780 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.367 -1.039 1.712 0.00 0.00 +0.013 A ENDBRANCH 11 16 ENDBRANCH 3 5 BRANCH 1 23 ATOM 23 C LIG 1 1.736 -0.141 -0.565 0.00 0.00 +0.140 C BRANCH 23 27 ATOM 24 C LIG 1 5.614 -1.673 0.640 0.00 0.00 -0.026 A ATOM 25 C LIG 1 5.250 -1.681 -0.715 0.00 0.00 +0.018 A ATOM 26 C LIG 1 4.001 -1.193 -1.146 0.00 0.00 +0.060 A ATOM 27 C LIG 1 3.087 -0.705 -0.187 0.00 0.00 -0.019 A ATOM 28 C LIG 1 3.457 -0.698 1.169 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.700 -1.182 1.578 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 C LIG 1 3.669 -1.205 -2.625 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.611 -2.014 -2.909 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.689 -1.639 -3.415 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.337 0.030 -3.091 0.00 0.00 -0.166 F ENDBRANCH 26 30 BRANCH 24 34 ATOM 34 C LIG 1 6.957 -2.192 1.086 0.00 0.00 +0.200 C BRANCH 34 36 ATOM 35 C LIG 1 7.761 0.519 1.324 0.00 0.00 +0.194 C ATOM 36 S LIG 1 8.272 -1.051 0.661 0.00 0.00 -0.030 S ATOM 37 O LIG 1 8.341 -0.926 -0.783 0.00 0.00 -0.174 OA ATOM 38 O LIG 1 9.448 -1.462 1.409 0.00 0.00 -0.174 OA ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 7