REMARK Name = BDB039100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.254 1.964 -0.826 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.462 0.835 -0.710 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.069 0.940 -0.284 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.278 -0.340 -0.384 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.861 -1.546 -0.833 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.097 -2.716 -0.933 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.747 -2.741 -0.569 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.181 -1.545 -0.110 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.087 -1.198 0.325 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.061 0.145 0.664 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.139 0.651 0.455 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.307 -1.557 -1.263 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.917 -0.370 -0.016 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.105 -0.461 -0.564 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.469 1.937 -0.987 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.223 0.959 1.173 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.671 1.986 0.113 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.078 3.374 0.350 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.461 3.941 1.727 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.705 2.858 2.786 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.863 1.616 2.522 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.693 4.812 1.619 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.692 4.587 0.954 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.619 5.912 2.393 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.469 6.373 2.236 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.313 4.306 -0.861 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.534 3.116 -0.739 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.217 -2.133 0.396 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -1.566 -2.461 1.851 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.427 -1.672 -0.453 0.00 0.00 +0.030 C BRANCH 30 31 ATOM 31 C LIG 1 -3.071 -2.792 -1.301 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -3.659 -3.918 -0.440 0.00 0.00 +0.163 C ATOM 33 O LIG 1 -4.578 -4.688 -1.206 0.00 0.00 -0.379 OA ATOM 34 C LIG 1 -5.777 -3.971 -1.509 0.00 0.00 +0.160 C ATOM 35 C LIG 1 -5.544 -2.480 -1.751 0.00 0.00 +0.028 C ATOM 36 C LIG 1 -4.135 -2.223 -2.264 0.00 0.00 +0.008 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7