REMARK Name = BDB010125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.615 0.165 -1.056 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.440 0.633 -0.473 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.233 1.997 -0.325 0.00 0.00 +0.185 A ATOM 4 N LIG 1 0.948 2.272 0.296 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.501 1.104 0.511 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -1.094 2.941 -0.734 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.179 2.411 -1.316 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.708 0.076 0.044 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.471 1.109 -1.490 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.175 3.391 -1.804 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.930 4.704 -1.657 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.119 5.129 -1.238 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.978 5.356 -2.176 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.117 6.567 -2.224 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.876 4.430 -2.646 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.306 3.142 -2.380 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 2.698 0.854 1.115 0.00 0.00 -0.289 N ATOM 18 C LIG 1 3.858 1.535 0.448 0.00 0.00 +0.132 C ATOM 19 C LIG 1 5.013 1.773 1.455 0.00 0.00 +0.187 C ATOM 20 O LIG 1 4.644 2.619 2.558 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 3.259 2.493 2.920 0.00 0.00 +0.179 C ATOM 22 C LIG 1 2.674 1.114 2.582 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 4.299 0.705 -0.750 0.00 0.00 -0.025 A ATOM 24 C LIG 1 4.949 -0.531 -0.598 0.00 0.00 +0.005 A ATOM 25 C LIG 1 5.321 -1.283 -1.714 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.040 -0.815 -2.995 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.384 0.402 -3.163 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.013 1.156 -2.049 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 29 ATOM 29 N LIG 1 -1.915 -1.181 -1.190 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -1.531 -1.749 -0.447 0.00 0.00 +0.148 HD BRANCH 29 32 ATOM 31 C LIG 1 -3.587 -1.269 -3.035 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -3.252 -1.643 -1.593 0.00 0.00 +0.072 C BRANCH 32 33 ATOM 33 C LIG 1 -4.359 -1.215 -0.630 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.680 -2.035 -0.680 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -5.761 -1.863 0.850 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -4.228 -1.705 0.841 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 C LIG 1 1.099 -1.324 0.025 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 0.917 -2.008 1.364 0.00 0.00 -0.025 A ATOM 39 C LIG 1 -0.239 -1.847 2.143 0.00 0.00 +0.045 A ATOM 40 C LIG 1 -0.370 -2.519 3.358 0.00 0.00 +0.142 A ATOM 41 F LIG 1 -1.489 -2.333 4.073 0.00 0.00 -0.204 F ATOM 42 C LIG 1 0.635 -3.365 3.816 0.00 0.00 +0.076 A ATOM 43 CL LIG 1 0.475 -4.194 5.315 0.00 0.00 -0.081 Cl ATOM 44 C LIG 1 1.785 -3.545 3.051 0.00 0.00 +0.023 A ATOM 45 C LIG 1 1.922 -2.874 1.831 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 8