REMARK Name = BDB039992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.851 -0.802 0.784 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -3.351 -0.442 2.064 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -2.010 -0.064 2.268 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.179 -0.043 1.153 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.266 0.320 1.044 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.555 0.160 -0.375 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.579 -0.261 -1.078 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.747 -0.514 -2.256 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.668 -0.382 -0.101 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.983 -0.756 -0.318 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.841 0.424 -0.922 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.910 0.813 -0.092 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.214 1.085 -0.574 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.406 0.947 -1.959 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.368 0.566 -2.806 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.098 0.308 -2.289 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.414 1.494 0.414 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.096 2.538 1.514 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.322 3.257 1.232 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.420 2.581 -0.050 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.101 0.263 1.023 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.175 -0.387 1.794 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 6.684 -0.643 -0.011 0.00 0.00 +0.168 A ATOM 24 N LIG 1 6.220 -1.890 -0.345 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.113 -2.610 0.224 0.00 0.00 +0.151 C ATOM 26 C LIG 1 7.018 -2.332 -1.355 0.00 0.00 +0.224 A ATOM 27 N LIG 1 7.923 -1.424 -1.630 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.718 -0.364 -0.784 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -1.491 0.319 3.627 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.420 -0.439 3.996 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.060 1.609 3.670 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.405 0.188 4.626 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 34 ATOM 33 C LIG 1 -5.576 -2.267 -0.406 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -5.334 -1.164 0.644 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 N LIG 1 -6.121 0.074 0.571 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -6.146 0.732 -0.748 0.00 0.00 +0.126 C ATOM 37 C LIG 1 -7.658 1.017 -0.531 0.00 0.00 +0.134 C ATOM 38 F LIG 1 -7.957 2.247 -0.040 0.00 0.00 -0.240 F ATOM 39 C LIG 1 -8.550 0.739 -1.726 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -7.580 -0.122 0.523 0.00 0.00 +0.126 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 7