REMARK Name = BDB040681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.306 -0.295 0.386 0.00 0.00 -0.015 A ATOM 2 C LIG 1 4.840 0.734 -0.447 0.00 0.00 +0.015 A ATOM 3 C LIG 1 3.503 1.100 -0.379 0.00 0.00 -0.008 A ATOM 4 C LIG 1 2.809 2.193 -1.133 0.00 0.00 +0.199 C ATOM 5 C LIG 1 1.333 1.828 -0.944 0.00 0.00 +0.082 C ATOM 6 C LIG 1 1.264 1.103 0.409 0.00 0.00 +0.141 C ATOM 7 C LIG 1 0.076 0.141 0.478 0.00 0.00 +0.252 C ATOM 8 O LIG 1 -0.132 -0.817 -0.256 0.00 0.00 -0.272 OA ATOM 9 N LIG 1 -0.736 0.554 1.500 0.00 0.00 -0.215 N ATOM 10 C LIG 1 -0.238 1.672 2.095 0.00 0.00 +0.310 C ATOM 11 O LIG 1 -0.754 2.313 2.994 0.00 0.00 -0.252 OA ATOM 12 N LIG 1 0.970 1.974 1.514 0.00 0.00 -0.281 N ATOM 13 H LIG 1 1.505 2.792 1.780 0.00 0.00 +0.152 HD ATOM 14 F LIG 1 3.029 3.417 -0.582 0.00 0.00 -0.240 F ATOM 15 C LIG 1 2.623 0.478 0.514 0.00 0.00 -0.009 A ATOM 16 C LIG 1 3.066 -0.530 1.354 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.410 -0.917 1.281 0.00 0.00 +0.009 A ENDROOT BRANCH 1 21 ATOM 18 N LIG 1 8.731 -1.153 -0.365 0.00 0.00 -0.271 N ATOM 19 N LIG 1 8.757 -1.544 0.921 0.00 0.00 -0.179 NA ATOM 20 C LIG 1 7.522 -1.275 1.353 0.00 0.00 +0.142 A ATOM 21 C LIG 1 6.698 -0.714 0.349 0.00 0.00 +0.020 A ATOM 22 C LIG 1 7.521 -0.654 -0.757 0.00 0.00 +0.116 A BRANCH 18 24 ATOM 23 C LIG 1 10.875 -0.133 -1.018 0.00 0.00 +0.029 C ATOM 24 C LIG 1 9.917 -1.298 -1.187 0.00 0.00 +0.140 C ENDBRANCH 18 24 ENDBRANCH 1 21 BRANCH 9 25 ATOM 25 C LIG 1 -2.038 -0.006 1.776 0.00 0.00 +0.213 C BRANCH 25 26 ATOM 26 C LIG 1 -3.079 0.660 0.856 0.00 0.00 +0.235 C ATOM 27 N LIG 1 -4.423 0.295 1.028 0.00 0.00 -0.279 N ATOM 28 O LIG 1 -2.720 1.472 0.001 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -5.569 1.040 0.249 0.00 0.00 +0.158 C ATOM 30 C LIG 1 -5.492 0.876 -1.288 0.00 0.00 +0.120 C ATOM 31 N LIG 1 -5.740 2.324 -1.438 0.00 0.00 -0.301 NA ATOM 32 C LIG 1 -4.762 2.928 -2.339 0.00 0.00 +0.105 C ATOM 33 C LIG 1 -5.366 2.558 -0.025 0.00 0.00 +0.120 C BRANCH 29 34 ATOM 34 C LIG 1 -6.972 0.841 0.823 0.00 0.00 +0.413 C ATOM 35 F LIG 1 -7.382 -0.445 0.695 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -6.977 1.130 2.151 0.00 0.00 -0.168 F ATOM 37 F LIG 1 -7.922 1.613 0.245 0.00 0.00 -0.168 F ENDBRANCH 29 34 ENDBRANCH 27 29 BRANCH 27 38 ATOM 38 C LIG 1 -4.772 -0.972 1.698 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -4.936 -2.143 0.750 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -4.053 -2.379 -0.319 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -4.219 -3.492 -1.147 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.258 -4.380 -0.908 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -5.414 -5.447 -1.703 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -6.135 -4.179 0.149 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -5.970 -3.069 0.979 0.00 0.00 +0.008 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 25 26 ENDBRANCH 9 25 TORSDOF 8