REMARK Name = BDB020734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.758 1.081 2.043 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.416 0.202 2.115 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.139 -1.186 2.646 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.631 0.677 1.702 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.677 2.004 1.175 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.550 2.837 1.088 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -0.909 4.040 0.505 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.291 3.971 0.235 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -2.726 2.732 0.643 0.00 0.00 +0.092 A ATOM 10 C LIG 1 0.686 2.338 1.579 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.015 5.122 0.221 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -0.033 6.361 0.860 0.00 0.00 +0.137 A ATOM 13 CL LIG 1 -1.173 6.745 2.093 0.00 0.00 -0.061 Cl ATOM 14 N LIG 1 0.812 7.388 0.595 0.00 0.00 -0.243 NA ATOM 15 C LIG 1 1.750 7.174 -0.350 0.00 0.00 +0.112 A ATOM 16 C LIG 1 1.884 5.984 -1.046 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.001 4.946 -0.757 0.00 0.00 +0.013 A ENDBRANCH 7 11 BRANCH 1 20 ATOM 18 N LIG 1 3.011 0.281 1.542 0.00 0.00 -0.307 N ATOM 19 H LIG 1 3.921 0.022 1.910 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 2.107 0.641 2.499 0.00 0.00 +0.245 C ATOM 21 O LIG 1 2.388 0.574 3.692 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 2.837 0.316 0.103 0.00 0.00 +0.149 C BRANCH 22 24 ATOM 23 C LIG 1 4.826 -1.303 -0.167 0.00 0.00 +0.132 A ATOM 24 C LIG 1 3.870 -0.478 -0.640 0.00 0.00 +0.075 A ATOM 25 C LIG 1 3.790 -0.306 -2.127 0.00 0.00 +0.257 A ATOM 26 O LIG 1 2.936 0.404 -2.650 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 4.718 -0.979 -2.883 0.00 0.00 -0.326 N ATOM 28 H LIG 1 4.645 -0.839 -3.884 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 5.713 -1.774 -2.369 0.00 0.00 +0.019 A ATOM 30 C LIG 1 6.662 -2.399 -3.343 0.00 0.00 +0.063 C ATOM 31 C LIG 1 5.788 -1.938 -1.041 0.00 0.00 +0.067 A BRANCH 23 33 ATOM 32 C LIG 1 4.460 -2.760 1.600 0.00 0.00 +0.277 C ATOM 33 O LIG 1 5.036 -1.520 1.179 0.00 0.00 -0.495 OA ENDBRANCH 23 33 ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 4 34 ATOM 34 C LIG 1 -2.895 -0.195 1.838 0.00 0.00 +0.101 C ATOM 35 C LIG 1 -4.223 0.482 2.223 0.00 0.00 +0.031 C BRANCH 34 36 ATOM 36 N LIG 1 -3.002 -1.187 0.751 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 -3.305 -0.673 -0.592 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -4.569 -1.274 -1.252 0.00 0.00 +0.100 C ATOM 39 N LIG 1 -4.656 -2.746 -1.243 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -3.915 -3.329 -0.106 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -3.805 -2.370 1.098 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 -4.229 -3.337 -2.538 0.00 0.00 +0.198 C BRANCH 42 43 ATOM 43 C LIG 1 -4.344 -4.865 -2.715 0.00 0.00 +0.402 C ATOM 44 F LIG 1 -3.494 -5.534 -1.902 0.00 0.00 -0.169 F ATOM 45 F LIG 1 -5.595 -5.312 -2.470 0.00 0.00 -0.169 F ATOM 46 F LIG 1 -4.032 -5.213 -3.988 0.00 0.00 -0.169 F ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 4 34 TORSDOF 9