REMARK Name = BDB022404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.483 0.437 -2.868 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -0.331 0.745 -2.117 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.215 2.041 -2.084 0.00 0.00 -0.018 A ATOM 4 C LIG 1 -0.428 3.042 -2.825 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -1.575 2.759 -3.567 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.102 1.467 -3.586 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.421 2.333 -1.292 0.00 0.00 -0.018 A ATOM 8 C LIG 1 2.533 2.963 -1.867 0.00 0.00 +0.010 A ATOM 9 C LIG 1 3.681 3.231 -1.112 0.00 0.00 +0.024 A ATOM 10 C LIG 1 3.756 2.863 0.235 0.00 0.00 +0.034 A ATOM 11 C LIG 1 2.645 2.263 0.824 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.496 1.995 0.067 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 N LIG 1 4.946 3.182 0.914 0.00 0.00 -0.282 N ATOM 14 H LIG 1 5.542 3.869 0.468 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 5.446 2.823 2.130 0.00 0.00 +0.241 C ATOM 16 O LIG 1 6.367 3.468 2.630 0.00 0.00 -0.271 OA BRANCH 15 17 ATOM 17 C LIG 1 4.945 1.635 2.852 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.932 0.421 2.277 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 4.512 -0.834 2.987 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 N LIG 1 5.538 -1.872 3.107 0.00 0.00 -0.305 NA ATOM 21 C LIG 1 6.697 -1.436 3.880 0.00 0.00 +0.104 C ATOM 22 C LIG 1 5.936 -2.441 1.823 0.00 0.00 +0.104 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 -2.011 -0.993 -2.822 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 -2.730 -1.269 -1.492 0.00 0.00 +0.226 C ATOM 25 N LIG 1 -3.879 -0.533 -1.315 0.00 0.00 -0.268 N ATOM 26 H LIG 1 -4.148 0.177 -1.980 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 -2.282 -2.100 -0.702 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.726 -0.613 -0.238 0.00 0.00 +0.147 A ATOM 29 N LIG 1 -5.798 0.187 -0.211 0.00 0.00 -0.158 NA ATOM 30 N LIG 1 -6.409 -0.129 0.945 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -7.263 0.359 1.194 0.00 0.00 +0.189 HD ATOM 32 C LIG 1 -5.768 -1.106 1.642 0.00 0.00 +0.041 A ATOM 33 C LIG 1 -4.661 -1.441 0.904 0.00 0.00 +0.068 A BRANCH 32 34 ATOM 34 C LIG 1 -6.191 -1.692 3.005 0.00 0.00 +0.037 C ATOM 35 C LIG 1 -7.550 -2.326 3.135 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -6.320 -3.185 3.147 0.00 0.00 +0.010 C ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 38 ATOM 37 C LIG 1 -2.130 -1.569 -5.310 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.897 -1.455 -3.998 0.00 0.00 +0.014 C ENDBRANCH 23 38 ENDBRANCH 1 23 TORSDOF 10