REMARK Name = BDB046451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.740 -1.308 -1.626 0.00 0.00 -0.022 A ATOM 2 C LIG 1 -3.621 -1.359 -0.232 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -2.379 -1.168 0.386 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -1.223 -0.924 -0.371 0.00 0.00 -0.018 A ATOM 5 C LIG 1 -1.351 -0.874 -1.768 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -2.591 -1.067 -2.389 0.00 0.00 +0.009 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.087 -0.736 0.273 0.00 0.00 -0.018 A ATOM 8 C LIG 1 0.601 -1.690 1.164 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.861 -1.528 1.751 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.645 -0.405 1.463 0.00 0.00 -0.022 A ATOM 11 C LIG 1 2.132 0.560 0.587 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.872 0.395 0.000 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 C LIG 1 3.983 -0.243 2.074 0.00 0.00 -0.044 C ATOM 14 C LIG 1 5.047 -0.054 1.266 0.00 0.00 +0.017 C ATOM 15 C LIG 1 4.036 -0.331 3.574 0.00 0.00 +0.044 C BRANCH 14 16 ATOM 16 C LIG 1 6.489 0.087 1.658 0.00 0.00 +0.257 C BRANCH 16 17 ATOM 17 O LIG 1 7.232 -0.831 0.855 0.00 0.00 -0.488 OA BRANCH 17 18 ATOM 18 C LIG 1 8.592 -0.821 0.992 0.00 0.00 +0.121 A ATOM 19 C LIG 1 9.328 -0.004 1.849 0.00 0.00 +0.046 A ATOM 20 C LIG 1 10.725 -0.093 1.881 0.00 0.00 +0.007 A ATOM 21 C LIG 1 11.404 -1.001 1.060 0.00 0.00 -0.044 A ATOM 22 C LIG 1 10.659 -1.821 0.203 0.00 0.00 +0.007 A ATOM 23 C LIG 1 9.266 -1.729 0.173 0.00 0.00 +0.046 A BRANCH 21 24 ATOM 24 C LIG 1 12.915 -1.088 1.083 0.00 0.00 +0.078 C BRANCH 24 25 ATOM 25 C LIG 1 13.646 0.069 0.377 0.00 0.00 +0.230 C BRANCH 25 26 ATOM 26 C LIG 1 13.161 0.155 -1.075 0.00 0.00 +0.334 C ATOM 27 O LIG 1 13.305 -0.716 -1.922 0.00 0.00 -0.248 OA BRANCH 26 28 ATOM 28 O LIG 1 12.524 1.301 -1.388 0.00 0.00 -0.479 OA ATOM 29 H LIG 1 12.223 1.172 -2.310 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 O LIG 1 13.513 1.251 1.167 0.00 0.00 -0.365 OA BRANCH 30 31 ATOM 31 C LIG 1 14.691 2.049 1.257 0.00 0.00 +0.157 C ATOM 32 C LIG 1 15.023 2.767 -0.037 0.00 0.00 +0.034 C ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 34 ATOM 33 C LIG 1 -5.525 -0.596 -3.124 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -5.050 -1.533 -2.276 0.00 0.00 -0.044 C ATOM 35 C LIG 1 -5.735 -2.824 -1.924 0.00 0.00 +0.044 C BRANCH 33 36 ATOM 36 C LIG 1 -6.828 -0.538 -3.878 0.00 0.00 +0.257 C BRANCH 36 37 ATOM 37 O LIG 1 -7.838 -1.419 -3.397 0.00 0.00 -0.488 OA BRANCH 37 41 ATOM 38 C LIG 1 -10.565 -0.294 -0.440 0.00 0.00 -0.044 A ATOM 39 C LIG 1 -10.755 -1.423 -1.244 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -9.816 -1.756 -2.223 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -8.681 -0.969 -2.419 0.00 0.00 +0.121 A ATOM 42 C LIG 1 -8.479 0.149 -1.611 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -9.417 0.485 -0.629 0.00 0.00 +0.007 A BRANCH 38 44 ATOM 44 C LIG 1 -11.582 0.078 0.612 0.00 0.00 +0.078 C BRANCH 44 45 ATOM 45 C LIG 1 -12.450 1.291 0.249 0.00 0.00 +0.230 C BRANCH 45 46 ATOM 46 C LIG 1 -13.415 0.893 -0.872 0.00 0.00 +0.334 C ATOM 47 O LIG 1 -14.508 0.364 -0.754 0.00 0.00 -0.248 OA BRANCH 46 48 ATOM 48 O LIG 1 -12.951 1.211 -2.100 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 -13.645 0.884 -2.709 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 BRANCH 45 50 ATOM 50 O LIG 1 -13.138 1.675 1.447 0.00 0.00 -0.365 OA BRANCH 50 52 ATOM 51 C LIG 1 -12.832 4.067 1.695 0.00 0.00 +0.034 C ATOM 52 C LIG 1 -13.793 2.939 1.362 0.00 0.00 +0.157 C ENDBRANCH 50 52 ENDBRANCH 45 50 ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 37 41 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 1 34 TORSDOF 21