REMARK Name = BDB056404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.171 -0.058 -2.394 0.00 0.00 +0.157 A ATOM 2 C LIG 1 -0.051 0.299 -1.790 0.00 0.00 +0.107 A ATOM 3 C LIG 1 -1.179 0.781 -2.602 0.00 0.00 +0.200 C ATOM 4 C LIG 1 -2.386 1.160 -1.865 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -2.478 1.064 -0.368 0.00 0.00 +0.180 C ATOM 6 C LIG 1 -2.925 2.420 0.280 0.00 0.00 +0.073 C ATOM 7 C LIG 1 -3.536 1.961 1.641 0.00 0.00 +0.072 C ATOM 8 O LIG 1 -3.986 0.604 1.431 0.00 0.00 -0.355 OA ATOM 9 C LIG 1 -2.491 1.966 2.763 0.00 0.00 +0.042 C ATOM 10 C LIG 1 -4.743 2.754 2.156 0.00 0.00 +0.042 C ATOM 11 C LIG 1 -3.976 3.099 -0.664 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -4.593 2.053 -1.611 0.00 0.00 +0.082 C ATOM 13 C LIG 1 -4.948 0.812 -0.787 0.00 0.00 +0.176 C ATOM 14 O LIG 1 -6.092 0.353 -0.760 0.00 0.00 -0.294 OA ATOM 15 O LIG 1 -1.323 0.534 0.282 0.00 0.00 -0.476 OA ATOM 16 C LIG 1 -3.742 0.248 0.049 0.00 0.00 +0.175 C ATOM 17 C LIG 1 -3.480 1.601 -2.512 0.00 0.00 -0.005 C ATOM 18 O LIG 1 -1.148 0.844 -3.825 0.00 0.00 -0.287 OA ATOM 19 C LIG 1 -0.214 0.143 -0.412 0.00 0.00 +0.143 A ATOM 20 C LIG 1 0.819 -0.452 0.351 0.00 0.00 +0.041 A ATOM 21 C LIG 1 2.022 -0.835 -0.285 0.00 0.00 +0.139 A ATOM 22 O LIG 1 2.966 -1.451 0.497 0.00 0.00 -0.481 OA ATOM 23 C LIG 1 4.334 -1.510 0.024 0.00 0.00 +0.127 C ATOM 24 C LIG 1 4.447 -1.494 -1.482 0.00 0.00 +0.021 C ATOM 25 C LIG 1 3.451 -1.091 -2.276 0.00 0.00 +0.015 C ATOM 26 C LIG 1 4.868 -2.850 0.550 0.00 0.00 +0.060 C ATOM 27 C LIG 1 2.209 -0.641 -1.655 0.00 0.00 +0.060 A ENDROOT BRANCH 1 28 ATOM 28 O LIG 1 1.373 0.123 -3.771 0.00 0.00 -0.424 OA BRANCH 28 30 ATOM 29 C LIG 1 1.820 1.571 -5.572 0.00 0.00 +0.136 C ATOM 30 C LIG 1 1.683 1.443 -4.085 0.00 0.00 +0.309 C ATOM 31 O LIG 1 1.840 2.362 -3.290 0.00 0.00 -0.251 OA ENDBRANCH 28 30 ENDBRANCH 1 28 BRANCH 16 32 ATOM 32 C LIG 1 -3.572 -1.277 -0.086 0.00 0.00 +0.075 C BRANCH 32 33 ATOM 33 C LIG 1 -4.858 -2.003 0.200 0.00 0.00 -0.013 C ATOM 34 C LIG 1 -5.581 -2.738 -0.664 0.00 0.00 +0.030 C ATOM 35 C LIG 1 -5.232 -3.184 -2.045 0.00 0.00 +0.051 C BRANCH 34 36 ATOM 36 C LIG 1 -6.962 -3.065 -0.239 0.00 0.00 +0.332 C ATOM 37 O LIG 1 -7.397 -4.198 -0.144 0.00 0.00 -0.246 OA BRANCH 36 38 ATOM 38 O LIG 1 -7.688 -1.942 -0.035 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -7.195 -1.113 -0.250 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 32 33 ENDBRANCH 16 32 BRANCH 20 40 ATOM 40 C LIG 1 0.630 -0.767 1.828 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 0.034 -2.137 2.034 0.00 0.00 -0.023 C ATOM 42 C LIG 1 -1.000 -2.489 2.824 0.00 0.00 -0.079 C ATOM 43 C LIG 1 -1.754 -1.558 3.731 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -1.491 -3.913 2.856 0.00 0.00 +0.038 C ENDBRANCH 40 41 ENDBRANCH 20 40 BRANCH 23 45 ATOM 45 C LIG 1 5.076 -0.315 0.671 0.00 0.00 +0.056 C BRANCH 45 46 ATOM 46 C LIG 1 6.584 -0.258 0.413 0.00 0.00 +0.031 C BRANCH 46 47 ATOM 47 C LIG 1 7.200 0.953 1.061 0.00 0.00 -0.028 C ATOM 48 C LIG 1 7.529 2.118 0.469 0.00 0.00 -0.080 C ATOM 49 C LIG 1 7.285 2.449 -0.978 0.00 0.00 +0.038 C ATOM 50 C LIG 1 8.176 3.226 1.258 0.00 0.00 +0.038 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 23 45 TORSDOF 11