REMARK Name = BDB053494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.055 0.471 0.093 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.516 1.702 0.569 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.812 1.541 1.482 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.946 -0.199 -0.865 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.345 -0.435 -0.248 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -2.266 -1.412 0.929 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -3.304 -1.479 1.816 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -3.104 -2.131 2.567 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.307 -2.164 1.099 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.369 -0.509 2.027 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -5.697 -1.123 2.530 0.00 0.00 -0.004 C ATOM 12 C LIG 1 -6.211 -2.177 1.532 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -5.492 -1.809 3.897 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -6.750 0.005 2.731 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 N LIG 1 -6.965 0.851 1.569 0.00 0.00 -0.311 N ATOM 16 H LIG 1 -6.316 1.608 1.401 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -7.923 0.571 0.617 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -8.687 -0.385 0.680 0.00 0.00 -0.270 OA BRANCH 17 19 ATOM 19 C LIG 1 -7.952 1.477 -0.562 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -7.658 2.842 -0.456 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -7.683 3.650 -1.595 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -8.002 3.100 -2.836 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.310 1.744 -2.943 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.291 0.933 -1.807 0.00 0.00 +0.013 A ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -3.392 -0.943 -1.283 0.00 0.00 -0.005 C ATOM 26 C LIG 1 -3.890 0.196 -2.178 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -2.892 -2.107 -2.144 0.00 0.00 +0.008 C ENDBRANCH 5 25 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 1.407 0.805 -0.601 0.00 0.00 +0.080 C BRANCH 28 29 ATOM 29 N LIG 1 2.257 1.608 0.299 0.00 0.00 -0.325 NA ATOM 30 H LIG 1 2.320 1.150 1.207 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 1.728 2.463 0.501 0.00 0.00 +0.119 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 2.166 -0.400 -1.207 0.00 0.00 +0.025 C BRANCH 32 33 ATOM 33 C LIG 1 2.362 -1.677 -0.348 0.00 0.00 -0.003 C BRANCH 33 34 ATOM 34 C LIG 1 2.661 -2.947 -1.215 0.00 0.00 -0.014 C ATOM 35 C LIG 1 1.362 -3.532 -1.793 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.651 -2.728 -2.365 0.00 0.00 +0.007 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 3.347 -1.546 0.844 0.00 0.00 +0.039 C BRANCH 37 42 ATOM 38 C LIG 1 6.720 0.014 -0.066 0.00 0.00 +0.162 A ATOM 39 C LIG 1 7.580 -1.094 0.038 0.00 0.00 +0.162 A ATOM 40 C LIG 1 7.050 -2.340 0.386 0.00 0.00 +0.049 A ATOM 41 C LIG 1 5.682 -2.485 0.638 0.00 0.00 +0.007 A ATOM 42 C LIG 1 4.818 -1.388 0.547 0.00 0.00 -0.043 A ATOM 43 C LIG 1 5.355 -0.140 0.207 0.00 0.00 +0.053 A BRANCH 39 44 ATOM 44 O LIG 1 8.905 -0.859 -0.231 0.00 0.00 -0.491 OA ATOM 45 C LIG 1 9.812 -1.936 -0.046 0.00 0.00 +0.277 C ENDBRANCH 39 44 BRANCH 38 46 ATOM 46 O LIG 1 7.302 1.214 -0.391 0.00 0.00 -0.488 OA BRANCH 46 47 ATOM 47 C LIG 1 6.484 2.217 -0.989 0.00 0.00 +0.231 C BRANCH 47 48 ATOM 48 C LIG 1 6.055 3.269 0.030 0.00 0.00 +0.069 C BRANCH 48 49 ATOM 49 C LIG 1 7.251 3.935 0.706 0.00 0.00 +0.163 C BRANCH 49 51 ATOM 50 C LIG 1 6.553 6.189 1.014 0.00 0.00 +0.193 C ATOM 51 O LIG 1 6.824 4.939 1.631 0.00 0.00 -0.383 OA ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 38 46 ENDBRANCH 37 42 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 23