REMARK Name = BDB011051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.113 1.399 0.402 0.00 0.00 +0.154 A ATOM 2 N LIG 1 -0.511 0.270 -0.143 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.371 -0.800 0.057 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.404 -0.267 0.811 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.447 -0.966 1.283 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.390 -2.262 0.951 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.449 -2.880 0.214 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.418 -2.153 -0.271 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.243 1.065 1.007 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.504 -3.092 1.460 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.473 -2.516 2.191 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.546 -1.546 2.452 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.341 -3.482 2.518 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.356 -3.341 3.180 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.896 -4.665 1.980 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.678 -4.363 1.288 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.466 -2.873 -1.097 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.422 -3.807 -0.544 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.326 -4.474 -1.365 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.443 -5.595 -0.702 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.311 -4.202 -2.724 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.458 -3.324 -3.303 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.420 -2.702 -2.481 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -0.503 3.395 1.752 0.00 0.00 +0.061 C ATOM 25 C LIG 1 -0.609 2.842 0.322 0.00 0.00 +0.196 C ATOM 26 F LIG 1 0.688 2.883 -0.129 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 -1.494 3.641 -0.619 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -2.468 4.553 -0.207 0.00 0.00 +0.133 A ATOM 29 F LIG 1 -2.675 4.802 1.093 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -3.262 5.248 -1.123 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -3.101 5.038 -2.490 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.146 4.128 -2.929 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -1.362 3.443 -2.000 0.00 0.00 +0.133 A ATOM 34 F LIG 1 -0.468 2.558 -2.467 0.00 0.00 -0.205 F ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 0.789 0.186 -0.792 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 1.889 -0.430 0.097 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.254 0.484 1.282 0.00 0.00 +0.005 C ATOM 38 C LIG 1 3.632 0.142 1.838 0.00 0.00 +0.003 C ATOM 39 C LIG 1 4.734 0.414 0.799 0.00 0.00 -0.014 C ATOM 40 C LIG 1 5.960 -0.452 1.093 0.00 0.00 +0.007 C ATOM 41 C LIG 1 4.241 0.222 -0.647 0.00 0.00 +0.003 C ATOM 42 C LIG 1 3.127 -0.815 -0.742 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6