REMARK Name = BDB051161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.446 0.155 0.285 0.00 0.00 -0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.113 1.105 1.480 0.00 0.00 -0.014 C ATOM 3 C LIG 1 0.863 0.464 2.474 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.379 2.508 1.123 0.00 0.00 +0.007 C ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.769 -0.449 -0.476 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.649 0.467 -1.351 0.00 0.00 +0.080 C BRANCH 6 7 ATOM 7 N LIG 1 0.884 0.957 -2.509 0.00 0.00 -0.325 NA ATOM 8 H LIG 1 1.460 1.623 -3.025 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 0.655 0.189 -3.137 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 2.945 -0.269 -1.826 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 O LIG 1 3.547 0.484 -2.888 0.00 0.00 -0.390 OA ATOM 12 H LIG 1 2.974 0.372 -3.665 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 3.987 -0.400 -0.703 0.00 0.00 +0.045 C BRANCH 13 14 ATOM 14 C LIG 1 5.135 -1.375 -1.029 0.00 0.00 +0.074 C ATOM 15 C LIG 1 6.076 -0.902 -2.136 0.00 0.00 +0.017 C BRANCH 14 18 ATOM 16 N LIG 1 6.658 -0.620 0.740 0.00 0.00 -0.315 N ATOM 17 H LIG 1 6.476 0.304 0.371 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 5.923 -1.675 0.244 0.00 0.00 +0.216 C ATOM 19 O LIG 1 5.873 -2.776 0.786 0.00 0.00 -0.276 OA BRANCH 16 20 ATOM 20 C LIG 1 7.354 -0.726 2.004 0.00 0.00 +0.104 C BRANCH 20 21 ATOM 21 C LIG 1 8.389 0.381 2.202 0.00 0.00 +0.018 C BRANCH 21 23 ATOM 22 C LIG 1 9.573 0.248 -0.071 0.00 0.00 +0.004 C ATOM 23 C LIG 1 9.702 0.171 1.442 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.527 0.712 -0.676 0.00 0.00 +0.042 C BRANCH 24 25 ATOM 25 C LIG 1 -2.898 0.872 -0.043 0.00 0.00 -0.005 A ATOM 26 C LIG 1 -3.736 -0.229 0.201 0.00 0.00 +0.125 A ATOM 27 C LIG 1 -4.988 -0.029 0.804 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -5.446 1.254 1.161 0.00 0.00 -0.039 A ATOM 29 C LIG 1 -4.593 2.338 0.897 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.343 2.153 0.306 0.00 0.00 +0.007 A BRANCH 28 31 ATOM 31 C LIG 1 -6.819 1.496 1.816 0.00 0.00 -0.013 C ATOM 32 C LIG 1 -7.659 0.214 2.012 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -7.654 2.454 0.937 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -6.620 2.130 3.209 0.00 0.00 +0.015 C ENDBRANCH 28 31 BRANCH 26 35 ATOM 35 O LIG 1 -3.238 -1.447 -0.184 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.090 -2.579 -0.139 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 -5.227 -2.600 -1.153 0.00 0.00 +0.345 C ATOM 38 O LIG 1 -6.378 -2.919 -0.878 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -4.779 -2.259 -2.394 0.00 0.00 -0.463 OA BRANCH 39 40 ATOM 40 C LIG 1 -5.773 -2.209 -3.426 0.00 0.00 +0.229 C ATOM 41 C LIG 1 -5.944 -3.579 -4.055 0.00 0.00 +0.048 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 20