REMARK Name = BDB030659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.455 -0.048 -0.659 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.649 -1.070 0.301 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.554 -1.849 0.691 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.288 -1.628 0.139 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.101 -0.620 -0.817 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.192 0.172 -1.213 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.955 -1.256 0.829 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.028 -0.927 2.273 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.488 -1.063 2.773 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.135 -2.365 2.490 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.620 -3.423 3.357 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.961 -2.698 1.058 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.509 -2.596 0.527 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.178 -0.389 -1.392 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.381 0.562 -2.330 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.655 0.535 -2.694 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.294 -0.438 -1.971 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.369 -1.036 -1.136 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.717 -0.723 -2.139 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.253 -1.629 -1.238 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.677 -1.996 -0.495 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.401 -0.195 -3.010 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.651 -2.009 -1.269 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.493 -1.261 -0.234 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.704 0.217 -0.596 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.585 0.976 0.298 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.976 0.504 0.360 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.345 -0.122 1.715 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.133 0.754 2.832 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.107 1.730 2.599 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.022 1.230 1.632 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.734 1.750 -1.852 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.610 0.693 -0.986 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.420 0.373 -0.458 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.859 2.244 -2.551 0.00 0.00 -0.270 OA BRANCH 32 40 ATOM 36 C LIG 1 -8.177 3.506 -0.033 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -7.245 3.139 -1.156 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -5.945 2.636 -0.918 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -5.389 2.497 0.721 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -5.109 2.292 -2.000 0.00 0.00 +0.058 A ATOM 41 C LIG 1 -5.549 2.484 -3.318 0.00 0.00 +0.050 A ATOM 42 C LIG 1 -6.826 2.998 -3.539 0.00 0.00 +0.162 A ATOM 43 C LIG 1 -7.670 3.314 -2.481 0.00 0.00 +0.158 A ATOM 44 F LIG 1 -8.911 3.765 -2.716 0.00 0.00 -0.203 F BRANCH 42 45 ATOM 45 N LIG 1 -7.290 3.187 -4.894 0.00 0.00 +0.059 N ATOM 46 O LIG 1 -7.153 2.230 -5.668 0.00 0.00 -0.126 OA ATOM 47 O LIG 1 -7.766 4.290 -5.188 0.00 0.00 -0.126 OA ENDBRANCH 42 45 ENDBRANCH 32 40 ENDBRANCH 1 33 TORSDOF 10