REMARK Name = BDB053564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.792 0.073 0.391 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.963 -0.832 1.068 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -1.476 -2.083 1.419 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -2.799 -2.425 1.119 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -3.657 -1.532 0.462 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -3.123 -0.278 0.113 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -5.015 -1.880 0.162 0.00 0.00 -0.202 N ATOM 8 C LIG 1 -5.894 -1.098 -0.565 0.00 0.00 +0.258 C ATOM 9 O LIG 1 -5.771 -0.015 -1.110 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 -7.161 -1.819 -0.634 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -7.005 -3.006 0.043 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -8.034 -3.922 0.158 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -9.254 -3.598 -0.445 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -9.413 -2.382 -1.139 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -8.355 -1.474 -1.240 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -5.639 -3.051 0.553 0.00 0.00 +0.258 C ATOM 17 O LIG 1 -5.255 -4.009 1.200 0.00 0.00 -0.269 OA ENDBRANCH 5 7 BRANCH 1 18 ATOM 18 O LIG 1 -1.226 1.282 0.079 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 -1.831 2.078 -0.942 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 C LIG 1 -2.712 3.157 -0.316 0.00 0.00 +0.041 C BRANCH 20 22 ATOM 21 C LIG 1 -4.240 5.109 -0.755 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -3.368 4.031 -1.380 0.00 0.00 -0.000 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 23 ATOM 23 C LIG 1 0.476 -0.499 1.396 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 1.396 -0.700 0.189 0.00 0.00 +0.040 C BRANCH 24 25 ATOM 25 C LIG 1 2.831 -0.371 0.522 0.00 0.00 -0.047 A ATOM 26 C LIG 1 3.720 -1.377 0.915 0.00 0.00 +0.004 A ATOM 27 C LIG 1 5.044 -1.068 1.238 0.00 0.00 +0.004 A ATOM 28 C LIG 1 5.503 0.253 1.175 0.00 0.00 -0.047 A ATOM 29 C LIG 1 4.609 1.260 0.788 0.00 0.00 +0.004 A ATOM 30 C LIG 1 3.285 0.951 0.468 0.00 0.00 +0.004 A BRANCH 28 31 ATOM 31 C LIG 1 6.933 0.595 1.518 0.00 0.00 +0.049 C BRANCH 31 32 ATOM 32 C LIG 1 7.983 0.308 0.426 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 8.223 -1.189 0.297 0.00 0.00 +0.308 C ATOM 34 O LIG 1 7.823 -1.895 -0.614 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 8.953 -1.697 1.320 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 9.239 -1.039 1.980 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 C LIG 1 7.635 0.958 -0.925 0.00 0.00 +0.011 C ATOM 38 C LIG 1 8.818 0.980 -1.887 0.00 0.00 +0.004 C ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 13