REMARK Name = BDB040939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.111 1.301 0.295 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.939 0.395 -0.384 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.567 -0.890 -0.726 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.766 -1.537 -1.094 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.810 -0.705 -1.014 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.970 -2.957 -1.474 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.167 -1.380 -0.616 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.786 -0.168 -0.517 0.00 0.00 +0.171 C ATOM 9 N LIG 1 -3.263 0.524 -0.796 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.246 0.941 0.425 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.016 1.524 1.198 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.121 -2.362 0.549 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.379 -3.659 0.312 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.465 -4.595 1.344 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.058 -4.243 2.623 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.142 -5.140 3.614 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.431 -2.972 2.889 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.517 -2.033 1.858 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.003 1.683 -1.163 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.403 1.613 -1.220 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.146 2.730 -1.607 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.497 3.912 -1.960 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.105 3.978 -1.937 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.356 2.864 -1.549 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.153 -0.505 -0.113 0.00 0.00 -0.303 N ATOM 26 H LIG 1 2.575 0.112 0.577 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.978 -1.266 -0.906 0.00 0.00 +0.218 C ATOM 28 O LIG 1 2.592 -1.810 -1.938 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 4.396 -1.407 -0.385 0.00 0.00 +0.130 C BRANCH 29 30 ATOM 30 C LIG 1 5.185 -0.126 -0.488 0.00 0.00 -0.039 A ATOM 31 C LIG 1 5.548 0.586 0.664 0.00 0.00 +0.004 A ATOM 32 C LIG 1 6.265 1.779 0.560 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.626 2.270 -0.693 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.271 1.569 -1.845 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.554 0.377 -1.744 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 37 ATOM 36 C LIG 1 -1.899 1.778 2.603 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -1.612 2.332 1.212 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 6