REMARK Name = BDB030645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.302 0.368 -0.768 0.00 0.00 +0.069 A ATOM 2 C LIG 1 -0.724 -0.147 0.035 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -2.056 -0.009 -0.362 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.383 0.652 -1.571 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.349 1.160 -2.365 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.016 1.021 -1.969 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.750 0.769 -1.927 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.228 2.171 -1.894 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.620 2.283 -2.556 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.671 1.848 -3.970 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.736 2.982 -4.888 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.533 0.966 -4.311 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.112 0.024 -3.161 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 3.559 -0.202 0.614 0.00 0.00 +0.189 A ATOM 15 N LIG 1 3.823 0.466 -0.552 0.00 0.00 -0.122 NA ATOM 16 N LIG 1 2.669 0.728 -1.150 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 1.662 0.237 -0.384 0.00 0.00 -0.219 N ATOM 18 C LIG 1 2.193 -0.357 0.736 0.00 0.00 +0.151 A BRANCH 14 19 ATOM 19 C LIG 1 4.579 -0.659 1.542 0.00 0.00 +0.361 C ATOM 20 O LIG 1 4.322 -1.268 2.575 0.00 0.00 -0.243 OA BRANCH 19 21 ATOM 21 O LIG 1 5.838 -0.339 1.135 0.00 0.00 -0.455 OA BRANCH 21 22 ATOM 22 C LIG 1 6.865 -0.792 2.021 0.00 0.00 +0.268 C BRANCH 22 26 ATOM 23 C LIG 1 10.780 0.328 0.544 0.00 0.00 +0.120 A ATOM 24 C LIG 1 10.495 0.386 1.907 0.00 0.00 +0.046 A ATOM 25 C LIG 1 9.225 0.032 2.378 0.00 0.00 +0.010 A ATOM 26 C LIG 1 8.217 -0.377 1.493 0.00 0.00 -0.010 A ATOM 27 C LIG 1 8.517 -0.446 0.126 0.00 0.00 +0.010 A ATOM 28 C LIG 1 9.786 -0.093 -0.341 0.00 0.00 +0.046 A BRANCH 23 30 ATOM 29 C LIG 1 13.007 1.113 0.812 0.00 0.00 +0.277 C ATOM 30 O LIG 1 11.973 0.644 -0.044 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 19 ENDBRANCH 1 17 BRANCH 3 31 ATOM 31 N LIG 1 -3.153 -0.505 0.372 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -4.036 -0.328 -0.106 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -3.152 -1.188 1.563 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -2.177 -1.458 2.256 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.495 -1.560 2.078 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -5.478 -2.212 1.313 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.156 -2.719 -0.316 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -6.738 -2.487 1.876 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -7.837 -3.157 1.100 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -6.963 -2.126 3.212 0.00 0.00 +0.148 A ATOM 41 F LIG 1 -8.164 -2.370 3.766 0.00 0.00 -0.203 F ATOM 42 C LIG 1 -5.970 -1.542 4.011 0.00 0.00 +0.061 A ATOM 43 C LIG 1 -4.750 -1.226 3.419 0.00 0.00 +0.040 A BRANCH 42 44 ATOM 44 N LIG 1 -6.263 -1.083 5.305 0.00 0.00 -0.356 N ATOM 45 H LIG 1 -5.461 -1.028 5.925 0.00 0.00 +0.142 HD ATOM 46 H LIG 1 -7.053 -1.569 5.726 0.00 0.00 +0.142 HD ENDBRANCH 42 44 ENDBRANCH 33 35 ENDBRANCH 3 31 TORSDOF 10