REMARK Name = BDB039597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.601 -0.511 0.271 0.00 0.00 -0.326 N ATOM 2 C LIG 1 1.464 -0.002 -0.529 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.269 -0.981 -0.430 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.155 -1.227 0.970 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 1.013 -1.696 1.755 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.212 -0.722 1.684 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.095 1.731 -0.207 0.00 0.00 +0.126 A ATOM 8 N LIG 1 6.067 0.450 -0.646 0.00 0.00 -0.245 NA ATOM 9 C LIG 1 4.915 -0.253 -0.475 0.00 0.00 +0.060 A ATOM 10 C LIG 1 4.930 -1.670 -0.976 0.00 0.00 +0.067 C ATOM 11 C LIG 1 3.760 0.276 0.129 0.00 0.00 +0.051 A ATOM 12 C LIG 1 3.830 1.603 0.567 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.002 2.338 0.400 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 8.699 0.698 -1.511 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.485 2.018 -0.972 0.00 0.00 -0.313 N ATOM 16 H LIG 1 9.248 2.681 -1.016 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.354 2.536 -0.381 0.00 0.00 +0.262 C ATOM 18 O LIG 1 7.393 3.704 0.013 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.243 -2.213 1.054 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.564 -1.680 0.553 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -3.314 -0.797 1.341 0.00 0.00 +0.153 A ATOM 22 F LIG 1 -2.875 -0.447 2.561 0.00 0.00 -0.203 F ATOM 23 C LIG 1 -4.526 -0.283 0.885 0.00 0.00 +0.104 A ATOM 24 N LIG 1 -5.271 0.603 1.685 0.00 0.00 -0.317 N ATOM 25 H LIG 1 -4.916 0.868 2.598 0.00 0.00 +0.169 HD ATOM 26 C LIG 1 -6.475 1.155 1.305 0.00 0.00 +0.275 A ATOM 27 C LIG 1 -6.941 0.758 0.004 0.00 0.00 +0.135 A ATOM 28 N LIG 1 -6.219 -0.106 -0.776 0.00 0.00 -0.225 N ATOM 29 N LIG 1 -6.808 -0.366 -1.962 0.00 0.00 -0.174 NA ATOM 30 C LIG 1 -7.930 0.356 -1.923 0.00 0.00 +0.139 A ATOM 31 C LIG 1 -8.075 1.084 -0.719 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.184 1.984 -0.327 0.00 0.00 +0.048 C ATOM 33 O LIG 1 -7.073 1.923 2.051 0.00 0.00 -0.266 OA ATOM 34 C LIG 1 -4.994 -0.659 -0.375 0.00 0.00 +0.092 A ATOM 35 C LIG 1 -4.272 -1.539 -1.182 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -3.057 -2.047 -0.714 0.00 0.00 +0.010 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4