REMARK Name = BDB046308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.058 0.053 -0.731 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.755 0.240 0.497 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.978 1.197 0.520 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.005 0.188 -1.938 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.419 -0.435 -1.809 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.319 0.455 -0.924 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.598 -0.020 -0.713 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -4.756 -1.007 -0.844 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.965 1.563 -0.522 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.501 0.691 0.173 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 C LIG 1 -6.975 0.200 0.129 0.00 0.00 -0.015 C ATOM 12 C LIG 1 -7.057 -1.257 0.625 0.00 0.00 +0.013 C ATOM 13 C LIG 1 -7.503 0.274 -1.317 0.00 0.00 +0.013 C BRANCH 11 14 ATOM 14 C LIG 1 -7.783 1.151 1.067 0.00 0.00 +0.043 C BRANCH 14 15 ATOM 15 C LIG 1 -9.260 0.874 1.226 0.00 0.00 -0.047 A ATOM 16 C LIG 1 -10.195 1.458 0.361 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -11.564 1.204 0.507 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -12.018 0.367 1.525 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -11.091 -0.209 2.396 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -9.724 0.043 2.252 0.00 0.00 +0.007 A BRANCH 18 21 ATOM 21 O LIG 1 -13.321 0.036 1.776 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -14.303 0.594 0.912 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.487 -1.964 -1.532 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -1.581 -2.767 -2.471 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -2.242 -2.388 -0.082 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 1.140 1.047 -0.789 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 0.676 2.433 -0.567 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 -0.005 2.706 -1.274 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 1.461 3.077 -0.665 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.213 0.772 0.293 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 2.882 -0.627 0.270 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 3.502 -1.003 -1.110 0.00 0.00 -0.014 C ATOM 33 C LIG 1 4.082 -2.421 -1.127 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.525 -0.010 -1.664 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.779 -0.853 1.522 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 7.433 0.270 1.647 0.00 0.00 +0.162 A ATOM 37 C LIG 1 7.308 1.591 2.114 0.00 0.00 +0.162 A ATOM 38 C LIG 1 6.037 2.103 2.386 0.00 0.00 +0.049 A ATOM 39 C LIG 1 4.899 1.315 2.192 0.00 0.00 +0.007 A ATOM 40 C LIG 1 5.006 0.006 1.712 0.00 0.00 -0.043 A ATOM 41 C LIG 1 6.286 -0.513 1.464 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 8.479 2.293 2.262 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 8.393 3.602 2.808 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 8.713 -0.172 1.421 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 8.875 -1.377 0.678 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 10.355 -1.572 0.371 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 10.939 -0.405 -0.416 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 12.916 0.332 -1.463 0.00 0.00 +0.193 C ATOM 49 O LIG 1 12.284 -0.736 -0.770 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 23