REMARK Name = BDB005314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.582 -1.036 -0.830 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.642 -0.003 -0.776 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.567 -0.601 -0.676 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.979 -0.256 -0.455 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.589 -1.623 -0.592 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.607 -2.641 -0.795 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.741 -3.845 -0.935 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.352 -1.931 -0.835 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.967 -2.212 -0.967 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.001 -1.843 -0.568 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.903 -0.765 -0.601 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.287 -0.976 -0.571 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.345 0.383 -0.615 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.794 -2.267 -0.511 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.116 -2.489 -0.482 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.929 -3.349 -0.482 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.545 -3.137 -0.511 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.207 0.371 0.912 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -1.947 -0.335 2.102 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.149 0.263 3.349 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.612 1.573 3.421 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.857 2.312 4.955 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.877 2.291 2.258 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.674 1.694 1.010 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.736 -0.699 -0.732 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.064 -0.082 0.251 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.721 -0.208 0.217 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.030 -0.892 -0.768 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.837 -1.505 -1.704 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.183 -1.412 -1.720 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.671 0.077 0.322 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.110 -0.616 -0.784 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 2.978 0.383 1.225 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 3.770 0.979 2.248 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 0.883 1.454 -0.777 0.00 0.00 +0.089 C ATOM 36 C LIG 1 1.982 1.935 -1.768 0.00 0.00 +0.025 C ATOM 37 C LIG 1 1.083 3.149 -2.063 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -0.107 2.254 -1.673 0.00 0.00 +0.025 C ENDBRANCH 2 35 TORSDOF 6