REMARK Name = BDB030857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.797 0.311 0.586 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -3.605 -0.846 -0.217 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -2.378 -0.934 -0.916 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -1.362 0.016 -0.806 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.283 -0.399 -1.650 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.654 -1.597 -2.225 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.566 1.123 0.036 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -1.921 -1.892 -1.798 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -2.450 -2.709 -2.071 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.782 1.262 0.714 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.006 0.238 -1.863 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.459 0.627 -3.102 0.00 0.00 +0.099 A ATOM 13 C LIG 1 2.714 1.191 -3.097 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.452 1.376 -1.986 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 2.912 0.999 -0.824 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.713 0.424 -0.724 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.699 0.471 -4.366 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.662 -0.818 -4.807 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.594 0.888 -4.294 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.242 1.181 -5.399 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.591 1.179 0.366 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.127 0.604 1.061 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 5.050 1.073 0.320 0.00 0.00 +0.087 C ATOM 24 C LIG 1 5.491 -0.382 -0.006 0.00 0.00 +0.103 C ATOM 25 N LIG 1 6.815 -0.704 0.529 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 7.108 -1.628 0.215 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 6.846 -0.646 1.992 0.00 0.00 +0.081 C ATOM 28 C LIG 1 5.851 0.345 2.607 0.00 0.00 +0.017 C ATOM 29 C LIG 1 5.608 1.534 1.683 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -5.483 1.460 2.046 0.00 0.00 +0.404 C ATOM 31 N LIG 1 -5.046 0.462 1.224 0.00 0.00 -0.251 N ATOM 32 H LIG 1 -5.742 -0.249 1.061 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -4.881 2.452 2.423 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -7.358 2.135 3.275 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -6.764 1.169 2.406 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -4.615 -1.952 -0.425 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -5.188 -2.700 0.761 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -4.246 -3.398 -0.164 0.00 0.00 +0.009 C ENDBRANCH 2 36 TORSDOF 7