REMARK Name = BDB034105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.490 -1.714 2.517 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.603 -0.605 2.000 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.478 0.236 1.722 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.455 1.270 0.686 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.092 0.739 -0.594 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.509 0.205 -0.326 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.474 -0.840 0.798 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.814 -0.259 2.043 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.969 -0.147 1.671 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.769 -0.948 0.855 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -4.084 -0.561 0.534 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -4.586 0.647 1.077 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -3.776 1.435 1.907 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.473 1.035 2.212 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -4.889 -1.429 -0.348 0.00 0.00 -0.014 A ATOM 16 C LIG 1 -5.173 -2.757 0.013 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -5.923 -3.588 -0.825 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -6.414 -3.110 -2.047 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -6.127 -1.789 -2.419 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -5.376 -0.961 -1.578 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 -7.206 -4.006 -2.967 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -8.197 -3.345 -3.630 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.429 -4.576 -3.930 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -7.818 -5.039 -2.322 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 12 25 ATOM 25 O LIG 1 -5.873 0.972 0.729 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -6.551 2.013 1.438 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -8.066 1.790 1.277 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -8.599 3.007 0.651 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -9.400 2.782 0.062 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -7.500 3.532 -0.153 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -6.303 3.361 0.764 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 2 9 BRANCH 6 32 ATOM 32 O LIG 1 2.966 -0.383 -1.547 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 4.307 -0.463 -1.799 0.00 0.00 +0.125 A ATOM 34 C LIG 1 5.344 -0.116 -0.923 0.00 0.00 +0.069 A ATOM 35 C LIG 1 6.705 -0.246 -1.274 0.00 0.00 +0.036 A ATOM 36 C LIG 1 6.979 -0.723 -2.563 0.00 0.00 +0.061 A ATOM 37 C LIG 1 5.950 -1.071 -3.435 0.00 0.00 +0.129 A ATOM 38 F LIG 1 6.253 -1.539 -4.653 0.00 0.00 -0.205 F ATOM 39 C LIG 1 4.622 -0.949 -3.063 0.00 0.00 +0.084 A BRANCH 35 40 ATOM 40 N LIG 1 7.713 0.106 -0.385 0.00 0.00 -0.327 N ATOM 41 C LIG 1 7.504 -0.043 1.068 0.00 0.00 +0.120 C ATOM 42 C LIG 1 8.817 -0.399 1.805 0.00 0.00 +0.100 C ATOM 43 N LIG 1 9.943 0.522 1.577 0.00 0.00 -0.313 NA ATOM 44 H LIG 1 9.888 1.299 2.235 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 9.918 1.073 0.208 0.00 0.00 +0.100 C ATOM 46 C LIG 1 9.112 0.252 -0.825 0.00 0.00 +0.120 C ENDBRANCH 35 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8