REMARK Name = BDB054515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.198 -1.889 -0.257 0.00 0.00 +0.162 C ATOM 2 N UNK A 1 -0.847 -1.402 -1.155 0.00 0.00 -0.288 N ATOM 3 C UNK A 1 -1.931 -0.718 -0.656 0.00 0.00 +0.239 C ATOM 4 O UNK A 1 -2.112 -0.595 0.561 0.00 0.00 -0.273 OA ATOM 5 C UNK A 1 -0.653 -1.893 -2.508 0.00 0.00 +0.109 C ATOM 6 C UNK A 1 0.193 -3.140 -2.317 0.00 0.00 +0.021 C ATOM 7 C UNK A 1 1.082 -2.786 -1.133 0.00 0.00 +0.033 C ENDROOT BRANCH 1 10 ATOM 8 N UNK A 1 1.885 -1.106 1.342 0.00 0.00 -0.302 N ATOM 9 H UNK A 1 2.151 -2.084 1.357 0.00 0.00 +0.150 HD ATOM 10 C UNK A 1 1.037 -0.726 0.314 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 0.998 0.419 -0.132 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C UNK A 1 2.905 -0.172 1.824 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 C UNK A 1 4.118 -0.304 0.870 0.00 0.00 +0.234 C ATOM 14 N UNK A 1 4.876 0.837 0.728 0.00 0.00 -0.301 N ATOM 15 H UNK A 1 4.772 1.563 1.427 0.00 0.00 +0.150 HD ATOM 16 O UNK A 1 4.389 -1.361 0.298 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C UNK A 1 6.131 0.830 -0.038 0.00 0.00 +0.186 C BRANCH 17 18 ATOM 18 C UNK A 1 7.247 0.416 0.918 0.00 0.00 +0.326 C ATOM 19 O UNK A 1 7.331 0.719 2.102 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O UNK A 1 8.200 -0.336 0.335 0.00 0.00 -0.479 OA ATOM 21 H UNK A 1 8.837 -0.550 1.050 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C UNK A 1 6.407 2.228 -0.604 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C UNK A 1 7.551 2.278 -1.589 0.00 0.00 -0.045 A ATOM 24 C UNK A 1 7.360 1.867 -2.917 0.00 0.00 +0.004 A ATOM 25 C UNK A 1 8.415 1.908 -3.829 0.00 0.00 +0.000 A ATOM 26 C UNK A 1 9.671 2.359 -3.424 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 9.872 2.770 -2.108 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 8.817 2.733 -1.193 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 29 C UNK A 1 4.001 0.702 3.958 0.00 0.00 +0.009 C ATOM 30 C UNK A 1 3.246 -0.456 3.305 0.00 0.00 +0.012 C ATOM 31 C UNK A 1 4.018 -1.761 3.521 0.00 0.00 +0.009 C ENDBRANCH 12 30 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 32 ATOM 32 C UNK A 1 -2.892 -0.059 -1.658 0.00 0.00 +0.185 C BRANCH 32 33 ATOM 33 N UNK A 1 -4.115 0.287 -0.925 0.00 0.00 -0.302 N ATOM 34 H UNK A 1 -4.004 0.447 0.071 0.00 0.00 +0.150 HD ATOM 35 C UNK A 0 -5.337 0.426 -1.529 0.00 0.00 +0.214 C ATOM 36 O UNK A 0 -5.520 0.248 -2.732 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C UNK A 0 -6.460 0.782 -0.577 0.00 0.00 +0.096 C BRANCH 37 38 ATOM 38 C UNK A 0 -7.322 -0.433 -0.233 0.00 0.00 +0.009 C BRANCH 38 39 ATOM 39 C UNK A 0 -6.617 -1.529 0.577 0.00 0.00 +0.005 C BRANCH 39 40 ATOM 40 C UNK A 0 -6.088 -1.099 1.952 0.00 0.00 +0.035 C BRANCH 40 41 ATOM 41 C UNK A 0 -7.149 -0.580 2.893 0.00 0.00 -0.047 A ATOM 42 C UNK A 0 -7.117 0.750 3.339 0.00 0.00 +0.003 A ATOM 43 C UNK A 0 -8.095 1.229 4.214 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 -9.115 0.385 4.654 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 -9.153 -0.941 4.223 0.00 0.00 +0.000 A ATOM 46 C UNK A 0 -8.175 -1.420 3.347 0.00 0.00 +0.003 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 47 ATOM 47 C UNK A 1 -2.221 1.189 -2.257 0.00 0.00 +0.204 C BRANCH 47 48 ATOM 48 O UNK A 1 -3.085 1.857 -3.165 0.00 0.00 -0.284 OA BRANCH 48 49 ATOM 49 P UNK A 1 -3.145 1.395 -4.692 0.00 0.00 +0.472 P ATOM 50 O UNK A 1 -2.382 2.231 -5.663 0.00 0.00 -0.228 OA BRANCH 49 51 ATOM 51 O UNK A 1 -4.710 1.266 -4.971 0.00 0.00 -0.303 OA ATOM 52 H UNK A 1 -5.151 0.814 -4.208 0.00 0.00 +0.222 HD ENDBRANCH 49 51 BRANCH 49 53 ATOM 53 O UNK A 1 -2.695 -0.141 -4.730 0.00 0.00 -0.303 OA ATOM 54 H UNK A 1 -2.572 -0.399 -5.665 0.00 0.00 +0.222 HD ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 32 47 ENDBRANCH 3 32 TORSDOF 21