REMARK Name = BDB045263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.421 0.041 -2.138 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.414 0.526 -1.298 0.00 0.00 -0.295 N ATOM 3 O LIG 1 1.200 -0.664 -3.122 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.971 -0.285 -0.992 0.00 0.00 +0.163 A ATOM 5 C LIG 1 5.557 0.885 -1.506 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.758 1.778 -2.227 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.399 1.505 -2.425 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.832 0.351 -1.879 0.00 0.00 +0.041 A ATOM 9 C LIG 1 3.623 -0.576 -1.200 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 6.889 1.061 -1.237 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 7.536 2.164 -1.858 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.734 -1.208 -0.321 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.744 -0.918 1.082 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.958 -1.582 1.716 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 8.265 -1.019 1.167 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 10.601 -1.101 1.462 0.00 0.00 +0.193 C ATOM 17 O LIG 1 9.342 -1.583 1.917 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.563 1.321 -0.054 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.013 2.758 -0.306 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.392 0.640 1.034 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.967 0.179 -1.671 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -1.496 -1.036 -0.905 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -3.000 -1.260 -1.131 0.00 0.00 +0.092 C ATOM 24 C LIG 1 -3.139 -2.780 -1.339 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -1.856 -3.338 -0.889 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -1.687 -4.238 -1.339 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -0.866 -2.354 -1.337 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -3.773 -0.795 0.017 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -3.425 -1.061 0.930 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -5.134 -0.591 -0.091 0.00 0.00 +0.214 C ATOM 31 O LIG 1 -5.737 -0.643 -1.155 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 -5.792 -0.322 1.252 0.00 0.00 +0.099 C BRANCH 32 33 ATOM 33 C LIG 1 -7.261 0.119 1.145 0.00 0.00 -0.002 C ATOM 34 C LIG 1 -7.387 1.525 0.522 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -8.641 2.288 0.961 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -9.791 1.349 1.296 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -9.430 0.399 2.438 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -7.935 0.078 2.522 0.00 0.00 +0.004 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13