REMARK Name = BDB054999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.993 -0.714 -1.471 0.00 0.00 +0.115 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.936 -1.151 -0.494 0.00 0.00 -0.392 OA ATOM 3 H LIG 1 2.448 -0.373 -0.204 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.681 0.127 -2.558 0.00 0.00 +0.036 C BRANCH 4 5 ATOM 5 C LIG 1 2.743 -0.652 -3.350 0.00 0.00 +0.038 C BRANCH 5 6 ATOM 6 C LIG 1 4.114 -0.648 -2.717 0.00 0.00 -0.044 A ATOM 7 C LIG 1 4.548 -1.741 -1.949 0.00 0.00 +0.052 A ATOM 8 C LIG 1 5.814 -1.724 -1.368 0.00 0.00 +0.159 A ATOM 9 C LIG 1 6.655 -0.627 -1.551 0.00 0.00 +0.165 A ATOM 10 C LIG 1 6.244 0.456 -2.320 0.00 0.00 +0.050 A ATOM 11 C LIG 1 4.970 0.450 -2.893 0.00 0.00 +0.007 A BRANCH 8 12 ATOM 12 O LIG 1 6.247 -2.770 -0.599 0.00 0.00 -0.503 OA ATOM 13 H LIG 1 5.537 -3.433 -0.563 0.00 0.00 +0.292 HD ENDBRANCH 8 12 BRANCH 9 14 ATOM 14 O LIG 1 7.916 -0.651 -1.022 0.00 0.00 -0.457 OA BRANCH 14 15 ATOM 15 C LIG 1 7.984 0.114 0.196 0.00 0.00 +0.339 C ATOM 16 C LIG 1 8.751 -0.762 1.199 0.00 0.00 +0.214 C ATOM 17 C LIG 1 8.872 -0.047 2.545 0.00 0.00 +0.180 C ATOM 18 C LIG 1 8.899 1.482 2.409 0.00 0.00 +0.177 C ATOM 19 C LIG 1 9.356 1.952 1.014 0.00 0.00 +0.179 C ATOM 20 O LIG 1 8.668 1.336 -0.086 0.00 0.00 -0.331 OA BRANCH 16 21 ATOM 21 O LIG 1 8.133 -2.039 1.430 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 7.731 -2.313 0.574 0.00 0.00 +0.210 HD ENDBRANCH 16 21 BRANCH 17 23 ATOM 23 O LIG 1 10.046 -0.519 3.219 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 9.948 -1.488 3.267 0.00 0.00 +0.210 HD ENDBRANCH 17 23 BRANCH 18 25 ATOM 25 O LIG 1 7.556 1.968 2.616 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 7.398 1.944 3.576 0.00 0.00 +0.210 HD ENDBRANCH 18 25 BRANCH 19 27 ATOM 27 C LIG 1 10.870 1.799 0.803 0.00 0.00 +0.190 C BRANCH 27 28 ATOM 28 O LIG 1 11.598 2.568 1.751 0.00 0.00 -0.392 OA ATOM 29 H LIG 1 12.541 2.379 1.604 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.114 0.041 -0.724 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -1.294 0.528 -1.569 0.00 0.00 +0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -1.988 -0.534 -2.430 0.00 0.00 +0.005 C BRANCH 32 33 ATOM 33 C LIG 1 -2.543 -1.742 -1.668 0.00 0.00 +0.035 C BRANCH 33 37 ATOM 34 C LIG 1 -5.789 -0.803 1.048 0.00 0.00 +0.165 A ATOM 35 C LIG 1 -4.524 -1.157 1.535 0.00 0.00 +0.159 A ATOM 36 C LIG 1 -3.473 -1.463 0.666 0.00 0.00 +0.052 A ATOM 37 C LIG 1 -3.668 -1.408 -0.720 0.00 0.00 -0.044 A ATOM 38 C LIG 1 -4.929 -1.044 -1.210 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -5.980 -0.744 -0.335 0.00 0.00 +0.050 A BRANCH 35 40 ATOM 40 O LIG 1 -4.318 -1.207 2.889 0.00 0.00 -0.503 OA ATOM 41 H LIG 1 -3.402 -1.471 3.061 0.00 0.00 +0.292 HD ENDBRANCH 35 40 BRANCH 34 42 ATOM 42 O LIG 1 -6.740 -0.526 1.993 0.00 0.00 -0.457 OA BRANCH 42 47 ATOM 43 C LIG 1 -9.566 1.245 0.532 0.00 0.00 +0.179 C ATOM 44 C LIG 1 -10.493 1.309 1.750 0.00 0.00 +0.177 C ATOM 45 C LIG 1 -10.429 -0.033 2.480 0.00 0.00 +0.180 C ATOM 46 C LIG 1 -8.991 -0.426 2.822 0.00 0.00 +0.214 C ATOM 47 C LIG 1 -8.093 -0.334 1.568 0.00 0.00 +0.339 C ATOM 48 O LIG 1 -8.226 0.956 0.951 0.00 0.00 -0.331 OA BRANCH 46 49 ATOM 49 O LIG 1 -9.015 -1.758 3.358 0.00 0.00 -0.383 OA ATOM 50 H LIG 1 -9.648 -1.722 4.101 0.00 0.00 +0.210 HD ENDBRANCH 46 49 BRANCH 45 51 ATOM 51 O LIG 1 -11.201 0.035 3.691 0.00 0.00 -0.386 OA ATOM 52 H LIG 1 -12.073 0.388 3.418 0.00 0.00 +0.210 HD ENDBRANCH 45 51 BRANCH 44 53 ATOM 53 O LIG 1 -11.857 1.547 1.391 0.00 0.00 -0.386 OA ATOM 54 H LIG 1 -11.959 2.496 1.201 0.00 0.00 +0.210 HD ENDBRANCH 44 53 BRANCH 43 55 ATOM 55 C LIG 1 -9.519 2.578 -0.219 0.00 0.00 +0.190 C BRANCH 55 56 ATOM 56 O LIG 1 -8.606 2.477 -1.311 0.00 0.00 -0.392 OA ATOM 57 H LIG 1 -7.771 2.146 -0.924 0.00 0.00 +0.210 HD ENDBRANCH 55 56 ENDBRANCH 43 55 ENDBRANCH 42 47 ENDBRANCH 34 42 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 25