REMARK Name = BDB010084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.681 -1.901 -0.336 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.804 -0.900 0.057 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.454 -1.226 -0.409 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.269 -2.447 -1.033 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.249 -3.167 -1.601 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.445 -2.563 -1.475 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.721 -1.381 -0.888 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.725 -0.657 -0.346 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.030 -2.846 -0.989 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.499 -4.442 1.628 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.971 -3.204 0.966 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.614 -3.104 0.629 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.110 -1.966 -0.017 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.994 -0.938 -0.366 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.350 -1.035 -0.048 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.836 -2.162 0.615 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.594 -3.324 -2.081 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.760 -2.970 -2.097 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.164 -4.495 -2.632 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -2.190 -4.588 -2.512 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.970 0.572 0.244 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.236 1.241 0.038 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.301 1.205 0.196 0.00 0.00 +0.071 C ATOM 24 C LIG 1 -3.715 1.514 -1.246 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -4.363 0.440 1.029 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -3.901 0.246 2.479 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -5.715 1.166 1.031 0.00 0.00 +0.009 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 1.118 0.203 0.958 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 1.234 1.556 0.286 0.00 0.00 -0.028 A ATOM 30 C LIG 1 1.354 1.737 -1.100 0.00 0.00 +0.006 A ATOM 31 C LIG 1 1.456 3.019 -1.649 0.00 0.00 +0.013 A ATOM 32 C LIG 1 1.455 4.153 -0.826 0.00 0.00 +0.055 A ATOM 33 C LIG 1 1.336 3.978 0.559 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.233 2.696 1.106 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 1.543 5.537 -1.422 0.00 0.00 +0.417 C ATOM 36 F LIG 1 2.144 6.437 -0.594 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.249 5.574 -2.586 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.317 6.053 -1.710 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9