REMARK Name = BDB052086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.057 0.563 0.167 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.070 -0.742 0.647 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.463 -1.202 1.066 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.111 0.346 0.595 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.814 1.184 0.177 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.452 2.801 -1.160 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.498 3.382 -0.325 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.390 2.639 0.099 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.225 1.304 -0.295 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.175 0.733 -1.148 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.283 1.477 -1.569 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.780 4.769 -1.278 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.577 3.409 -1.644 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.165 -1.687 0.878 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.238 -1.335 1.708 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.294 -2.226 1.924 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.295 -3.491 1.320 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.225 -3.840 0.483 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.170 -2.949 0.267 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.445 -4.445 1.534 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -7.420 -4.299 0.594 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.059 -4.283 2.739 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.070 -5.754 1.482 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.569 0.681 0.713 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.267 -0.103 -0.256 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.628 0.035 -0.307 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.253 -0.794 -1.249 0.00 0.00 +0.055 A ATOM 28 C LIG 1 5.652 -0.756 -1.405 0.00 0.00 +0.003 A ATOM 29 C LIG 1 6.566 -1.451 -2.242 0.00 0.00 +0.028 A ATOM 30 C LIG 1 7.831 -0.997 -1.949 0.00 0.00 +0.087 A ATOM 31 N LIG 1 7.720 -0.051 -0.963 0.00 0.00 -0.336 N ATOM 32 C LIG 1 6.396 0.119 -0.612 0.00 0.00 +0.050 A ATOM 33 C LIG 1 5.788 0.957 0.335 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.394 0.899 0.472 0.00 0.00 +0.048 A BRANCH 31 35 ATOM 35 C LIG 1 8.849 0.638 -0.354 0.00 0.00 +0.242 C BRANCH 35 36 ATOM 36 C LIG 1 9.171 0.194 1.052 0.00 0.00 +0.325 C ATOM 37 O LIG 1 9.842 0.885 1.810 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 8.738 -1.029 1.430 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 8.187 -1.512 0.781 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10