REMARK Name = BDB030054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.452 1.910 2.330 0.00 0.00 -0.228 N ATOM 2 H LIG 1 0.764 2.849 2.073 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 1.142 0.821 1.817 0.00 0.00 +0.262 C ATOM 4 O LIG 1 0.653 -0.303 1.741 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.530 1.060 1.330 0.00 0.00 +0.075 A ATOM 6 C LIG 1 3.130 2.319 1.350 0.00 0.00 +0.154 A ATOM 7 F LIG 1 2.458 3.384 1.818 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.432 2.487 0.880 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 5.173 4.042 0.909 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 5.154 1.401 0.382 0.00 0.00 +0.033 A ATOM 11 C LIG 1 4.574 0.126 0.349 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.261 -0.030 0.828 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 5.290 -1.034 -0.161 0.00 0.00 +0.089 A ATOM 14 N LIG 1 4.758 -2.304 -0.148 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 5.672 -3.080 -0.681 0.00 0.00 +0.199 A ATOM 16 N LIG 1 6.776 -2.366 -1.041 0.00 0.00 -0.339 N ATOM 17 C LIG 1 7.962 -2.908 -1.652 0.00 0.00 +0.150 C ATOM 18 C LIG 1 6.553 -1.056 -0.717 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 -1.046 1.761 2.459 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.461 2.009 3.361 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -1.971 2.308 1.144 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -3.094 3.007 1.730 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.065 2.964 0.224 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.523 0.748 0.453 0.00 0.00 +0.190 C BRANCH 24 29 ATOM 25 C LIG 1 -6.961 -1.256 -0.149 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.567 -0.635 -0.221 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -5.638 0.892 -0.049 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -4.564 1.645 -0.837 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -3.226 0.899 -0.908 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -3.422 -0.482 -1.573 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -4.858 -1.016 -1.522 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 6