REMARK Name = BDB025835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.572 -0.931 -0.196 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.115 0.229 0.235 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.513 0.255 0.264 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.269 -0.864 -0.135 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.565 -2.002 -0.557 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.230 -3.097 -0.958 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.172 -2.043 -0.590 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.675 -0.898 -2.912 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.100 -0.956 -1.494 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.664 -2.134 -0.783 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.941 -1.796 -0.147 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.728 -2.738 0.197 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.130 -4.006 -0.428 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.626 -1.805 0.776 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.984 -0.911 -0.213 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.551 -0.956 -1.574 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.741 -0.830 -0.108 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.502 -1.865 0.435 0.00 0.00 +0.052 A ATOM 19 C LIG 1 5.896 -1.788 0.442 0.00 0.00 +0.164 A ATOM 20 F LIG 1 6.566 -2.826 0.968 0.00 0.00 -0.202 F ATOM 21 C LIG 1 6.559 -0.671 -0.089 0.00 0.00 +0.156 A ATOM 22 N LIG 1 5.825 0.334 -0.629 0.00 0.00 -0.237 NA ATOM 23 C LIG 1 4.469 0.238 -0.625 0.00 0.00 +0.121 A BRANCH 21 24 ATOM 24 N LIG 1 7.960 -0.558 -0.123 0.00 0.00 -0.319 N ATOM 25 C LIG 1 8.690 -1.112 1.012 0.00 0.00 +0.130 C ATOM 26 C LIG 1 8.447 0.724 -0.626 0.00 0.00 +0.130 C ENDBRANCH 21 24 ENDBRANCH 4 17 BRANCH 2 27 ATOM 27 N LIG 1 -0.708 1.310 0.618 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -1.696 1.081 0.521 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.329 2.541 1.089 0.00 0.00 +0.250 C ATOM 30 O LIG 1 0.810 2.944 1.286 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.490 3.412 1.432 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -2.454 3.921 0.461 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -3.453 4.722 0.884 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -3.581 5.083 2.317 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -4.496 5.793 2.712 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -2.616 4.571 3.148 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -2.689 4.835 4.125 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -1.590 3.764 2.724 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -2.288 3.570 -0.984 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -1.027 3.773 -1.434 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.595 2.267 -1.208 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.108 4.294 -1.789 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6