REMARK Name = BDB019896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.103 -0.480 0.649 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -0.083 -0.185 -0.704 0.00 0.00 +0.143 A ATOM 3 F LIG 1 0.943 0.272 -1.444 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -1.330 -0.353 -1.327 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -2.406 -0.815 -0.555 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -2.246 -1.120 0.806 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -0.987 -0.946 1.399 0.00 0.00 +0.021 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -1.522 -0.031 -2.749 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -1.100 -0.893 -3.791 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -1.310 -0.507 -5.129 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -1.932 0.699 -5.425 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -2.124 1.045 -6.704 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.359 1.547 -4.416 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.156 1.184 -3.085 0.00 0.00 +0.012 A BRANCH 9 15 ATOM 15 C LIG 1 -0.429 -2.217 -3.505 0.00 0.00 +0.418 C ATOM 16 F LIG 1 0.799 -2.076 -2.934 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.148 -3.011 -2.664 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -0.225 -2.970 -4.625 0.00 0.00 -0.166 F ENDBRANCH 9 15 ENDBRANCH 4 8 BRANCH 1 21 ATOM 19 N LIG 1 2.486 0.099 0.591 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.354 0.266 -0.401 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 1.414 -0.324 1.341 0.00 0.00 +0.247 C ATOM 22 O LIG 1 1.506 -0.576 2.538 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 3.834 0.217 1.136 0.00 0.00 +0.114 C BRANCH 23 24 ATOM 24 C LIG 1 4.554 1.335 0.392 0.00 0.00 -0.025 A ATOM 25 C LIG 1 4.943 1.196 -0.953 0.00 0.00 +0.027 A ATOM 26 C LIG 1 5.587 2.243 -1.625 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 6.030 1.982 -3.275 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 5.845 3.445 -0.959 0.00 0.00 +0.059 A ATOM 29 CL LIG 1 6.634 4.778 -1.724 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 5.456 3.595 0.373 0.00 0.00 +0.022 A ATOM 31 C LIG 1 4.812 2.551 1.042 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 4.604 -1.103 1.044 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 4.286 -1.983 2.221 0.00 0.00 +0.309 C ATOM 34 O LIG 1 4.755 -1.816 3.339 0.00 0.00 -0.251 OA BRANCH 33 36 ATOM 35 C LIG 1 3.022 -3.806 2.948 0.00 0.00 +0.280 C ATOM 36 O LIG 1 3.431 -2.978 1.860 0.00 0.00 -0.468 OA ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 6 37 ATOM 37 C LIG 1 -3.431 -1.586 1.626 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 N LIG 1 -4.196 -0.459 2.111 0.00 0.00 -0.313 N ATOM 39 C LIG 1 -5.286 0.086 1.429 0.00 0.00 +0.204 A ATOM 40 N LIG 1 -5.782 -0.323 0.316 0.00 0.00 -0.268 NA ATOM 41 H LIG 1 -6.575 0.271 0.071 0.00 0.00 +0.190 HD ATOM 42 N LIG 1 -5.689 1.161 2.229 0.00 0.00 -0.320 N ATOM 43 C LIG 1 -6.764 2.068 1.917 0.00 0.00 +0.152 C ATOM 44 C LIG 1 -4.847 1.262 3.330 0.00 0.00 +0.106 A ATOM 45 C LIG 1 -3.941 0.278 3.259 0.00 0.00 +0.107 A ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10