REMARK Name = BDB048713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.909 -0.050 -0.490 0.00 0.00 +0.117 C ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -5.454 -5.867 2.731 0.00 0.00 +0.086 C ATOM 3 C LIG 1 -4.753 -4.753 2.065 0.00 0.00 +0.103 A ATOM 4 O LIG 1 -4.257 -5.012 0.823 0.00 0.00 -0.460 OA ATOM 5 C LIG 1 -3.656 -3.870 0.387 0.00 0.00 +0.135 A ATOM 6 C LIG 1 -3.761 -2.872 1.347 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -3.195 -1.614 1.073 0.00 0.00 +0.016 A ATOM 8 C LIG 1 -2.539 -1.399 -0.161 0.00 0.00 -0.028 A ATOM 9 C LIG 1 -2.465 -2.450 -1.097 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -3.022 -3.709 -0.841 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -4.474 -3.452 2.429 0.00 0.00 +0.053 A ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 -0.803 0.305 0.480 0.00 0.00 -0.007 C ATOM 13 C LIG 1 0.513 0.054 0.348 0.00 0.00 +0.011 C BRANCH 13 14 ATOM 14 C LIG 1 1.200 -0.686 -0.763 0.00 0.00 +0.256 C BRANCH 14 15 ATOM 15 O LIG 1 2.104 0.189 -1.437 0.00 0.00 -0.488 OA BRANCH 15 16 ATOM 16 C LIG 1 3.414 0.222 -1.051 0.00 0.00 +0.121 A ATOM 17 C LIG 1 3.958 -0.362 0.091 0.00 0.00 +0.052 A ATOM 18 C LIG 1 5.332 -0.242 0.373 0.00 0.00 -0.005 A ATOM 19 C LIG 1 5.896 -0.882 1.614 0.00 0.00 +0.047 C ATOM 20 C LIG 1 6.166 0.478 -0.500 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.615 1.069 -1.638 0.00 0.00 +0.049 A ATOM 22 C LIG 1 4.249 0.942 -1.906 0.00 0.00 +0.049 A BRANCH 20 23 ATOM 23 O LIG 1 7.486 0.541 -0.143 0.00 0.00 -0.481 OA BRANCH 23 24 ATOM 24 C LIG 1 8.364 1.266 -0.993 0.00 0.00 +0.349 C BRANCH 24 25 ATOM 25 C LIG 1 9.776 1.228 -0.438 0.00 0.00 +0.343 C ATOM 26 O LIG 1 10.176 0.679 0.575 0.00 0.00 -0.247 OA BRANCH 25 27 ATOM 27 O LIG 1 10.644 1.909 -1.220 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 11.502 1.805 -0.754 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 1 12 BRANCH 1 29 ATOM 29 C LIG 1 -2.918 1.029 -0.502 0.00 0.00 -0.084 C ATOM 30 C LIG 1 -3.743 1.902 -0.513 0.00 0.00 -0.058 C BRANCH 30 31 ATOM 31 C LIG 1 -4.727 2.932 -0.521 0.00 0.00 +0.062 A ATOM 32 S LIG 1 -4.374 4.571 -0.198 0.00 0.00 -0.085 S ATOM 33 C LIG 1 -6.008 5.037 -0.408 0.00 0.00 -0.012 A ATOM 34 C LIG 1 -6.399 6.466 -0.249 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -6.808 3.956 -0.719 0.00 0.00 +0.012 A ATOM 36 C LIG 1 -6.066 2.739 -0.784 0.00 0.00 +0.025 A ENDBRANCH 30 31 ENDBRANCH 1 29 TORSDOF 11