REMARK Name = BDB007897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.462 3.262 2.802 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.702 2.371 1.613 0.00 0.00 -0.047 A ATOM 3 C LIG 1 0.883 2.877 0.310 0.00 0.00 -0.038 A ATOM 4 C LIG 1 0.682 4.356 -0.010 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -0.331 4.551 -1.158 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -1.534 3.790 -0.921 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -2.527 4.420 -0.251 0.00 0.00 +0.405 C ATOM 8 N LIG 1 -3.692 3.705 -0.159 0.00 0.00 -0.251 N ATOM 9 H LIG 1 -4.481 4.303 0.050 0.00 0.00 +0.158 HD ATOM 10 C LIG 1 -3.950 2.350 -0.423 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.997 1.331 -0.293 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -3.322 -0.031 -0.528 0.00 0.00 -0.004 A ATOM 13 C LIG 1 -2.261 -1.075 -0.223 0.00 0.00 +0.144 C ATOM 14 N LIG 1 -2.023 -1.284 1.213 0.00 0.00 -0.298 N ATOM 15 C LIG 1 -0.772 -1.614 1.759 0.00 0.00 +0.240 C ATOM 16 C LIG 1 0.533 -1.402 0.907 0.00 0.00 +0.188 C ATOM 17 C LIG 1 0.797 0.087 0.731 0.00 0.00 -0.018 A ATOM 18 C LIG 1 1.113 0.601 -0.529 0.00 0.00 +0.006 A ATOM 19 O LIG 1 -0.676 -2.023 2.926 0.00 0.00 -0.273 OA ATOM 20 C LIG 1 -3.175 -1.636 2.039 0.00 0.00 +0.132 C ATOM 21 C LIG 1 -4.629 -0.326 -0.969 0.00 0.00 +0.093 A ATOM 22 C LIG 1 -5.592 0.690 -1.063 0.00 0.00 +0.029 A ATOM 23 C LIG 1 -5.259 2.011 -0.765 0.00 0.00 +0.025 A ATOM 24 O LIG 1 -2.461 5.572 0.164 0.00 0.00 -0.226 OA ATOM 25 C LIG 1 2.011 5.040 -0.329 0.00 0.00 +0.016 C ATOM 26 C LIG 1 1.163 1.977 -0.734 0.00 0.00 +0.004 A ATOM 27 C LIG 1 0.663 0.981 1.806 0.00 0.00 +0.009 A ENDROOT BRANCH 21 28 ATOM 28 S LIG 1 -5.146 -1.970 -1.443 0.00 0.00 +0.000 S ATOM 29 O LIG 1 -6.520 -1.892 -1.900 0.00 0.00 -0.169 OA ATOM 30 O LIG 1 -4.759 -2.882 -0.389 0.00 0.00 -0.169 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.156 -2.320 -2.932 0.00 0.00 +0.136 C ATOM 32 C LIG 1 -3.316 -3.569 -2.888 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -4.607 -3.567 -3.654 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 21 28 BRANCH 16 34 ATOM 34 N LIG 1 1.657 -2.051 1.603 0.00 0.00 -0.329 N ATOM 35 H LIG 1 1.601 -1.899 2.609 0.00 0.00 +0.147 HD BRANCH 34 36 ATOM 36 C LIG 1 2.932 -2.192 1.086 0.00 0.00 +0.029 A ATOM 37 C LIG 1 4.003 -2.380 1.970 0.00 0.00 +0.034 A ATOM 38 C LIG 1 5.327 -2.570 1.520 0.00 0.00 +0.024 A ATOM 39 C LIG 1 5.599 -2.592 0.139 0.00 0.00 +0.025 A ATOM 40 C LIG 1 6.944 -2.772 -0.264 0.00 0.00 +0.124 A ATOM 41 N LIG 1 7.966 -2.946 0.596 0.00 0.00 -0.237 NA ATOM 42 C LIG 1 7.665 -2.931 1.913 0.00 0.00 +0.151 A ATOM 43 C LIG 1 4.514 -2.449 -0.750 0.00 0.00 +0.014 A ATOM 44 C LIG 1 6.389 -2.745 2.410 0.00 0.00 +0.149 A ATOM 45 F LIG 1 6.189 -2.736 3.736 0.00 0.00 -0.203 F ATOM 46 C LIG 1 3.208 -2.265 -0.280 0.00 0.00 +0.023 A BRANCH 40 47 ATOM 47 N LIG 1 7.310 -2.792 -1.613 0.00 0.00 -0.343 N ATOM 48 H LIG 1 7.024 -1.936 -2.075 0.00 0.00 +0.144 HD ATOM 49 H LIG 1 8.322 -2.901 -1.631 0.00 0.00 +0.144 HD ENDBRANCH 40 47 ENDBRANCH 34 36 ENDBRANCH 16 34 TORSDOF 5