REMARK Name = BDB030728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.277 0.511 0.173 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.652 -0.826 -0.096 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.655 -1.795 -0.223 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -0.311 -1.444 -0.093 0.00 0.00 +0.151 A ATOM 5 F LIG 1 0.588 -2.427 -0.233 0.00 0.00 -0.203 F ATOM 6 C LIG 1 0.069 -0.124 0.165 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -0.929 0.859 0.298 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -4.030 -1.123 -0.230 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.405 -1.466 -1.618 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -5.891 -1.910 -1.704 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -6.833 -0.736 -1.410 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -6.261 -3.031 -0.799 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.652 -4.211 -1.573 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.196 -3.336 0.193 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.746 -4.186 1.346 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.556 -2.052 0.800 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 N LIG 1 1.433 0.244 0.292 0.00 0.00 -0.217 N ATOM 18 N LIG 1 1.798 1.529 0.514 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 3.120 1.594 0.586 0.00 0.00 -0.126 NA ATOM 20 C LIG 1 3.624 0.336 0.407 0.00 0.00 +0.148 A ATOM 21 C LIG 1 2.569 -0.533 0.219 0.00 0.00 +0.147 A BRANCH 20 22 ATOM 22 C LIG 1 5.056 0.046 0.426 0.00 0.00 +0.185 C ATOM 23 O LIG 1 5.885 0.927 0.647 0.00 0.00 -0.290 OA BRANCH 22 24 ATOM 24 C LIG 1 5.478 -1.399 0.172 0.00 0.00 +0.081 C BRANCH 24 25 ATOM 25 C LIG 1 6.992 -1.603 0.111 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 7.604 -1.059 -1.186 0.00 0.00 +0.016 C BRANCH 26 27 ATOM 27 C LIG 1 9.118 -1.305 -1.290 0.00 0.00 +0.084 C BRANCH 27 28 ATOM 28 N LIG 1 9.900 -0.785 -0.159 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 9.836 0.691 -0.062 0.00 0.00 +0.112 C ATOM 30 C LIG 1 10.728 1.221 1.073 0.00 0.00 +0.175 C ATOM 31 O LIG 1 12.092 0.811 0.900 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 12.168 -0.620 0.863 0.00 0.00 +0.175 C ATOM 33 C LIG 1 11.318 -1.188 -0.284 0.00 0.00 +0.112 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 6 17 BRANCH 1 35 ATOM 34 C LIG 1 -3.312 2.756 0.589 0.00 0.00 +0.250 C ATOM 35 N LIG 1 -3.352 1.416 0.294 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -4.249 0.942 0.198 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 -2.329 3.441 0.829 0.00 0.00 -0.270 OA BRANCH 34 41 ATOM 38 C LIG 1 -7.090 4.610 0.490 0.00 0.00 +0.215 A ATOM 39 N LIG 1 -6.721 3.820 -0.539 0.00 0.00 -0.221 NA ATOM 40 C LIG 1 -5.496 3.252 -0.458 0.00 0.00 +0.128 A ATOM 41 C LIG 1 -4.633 3.414 0.621 0.00 0.00 +0.067 A ATOM 42 C LIG 1 -5.033 4.233 1.682 0.00 0.00 +0.073 A ATOM 43 C LIG 1 -6.294 4.846 1.600 0.00 0.00 +0.080 A BRANCH 42 44 ATOM 44 C LIG 1 -4.162 4.459 2.886 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.583 3.320 3.355 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.171 5.362 2.675 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.873 4.949 3.946 0.00 0.00 -0.166 F ENDBRANCH 42 44 BRANCH 38 49 ATOM 48 C LIG 1 -9.075 4.963 -0.698 0.00 0.00 +0.279 C ATOM 49 O LIG 1 -8.321 5.231 0.480 0.00 0.00 -0.480 OA ENDBRANCH 38 49 ENDBRANCH 34 41 ENDBRANCH 1 35 TORSDOF 12