REMARK Name = BDB055144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.202 0.604 -0.963 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.136 -0.183 -0.322 0.00 0.00 -0.301 N ATOM 3 H LIG 1 0.996 -1.190 -0.342 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.318 1.822 -1.056 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.040 -0.180 -1.443 0.00 0.00 +0.159 C BRANCH 5 7 ATOM 6 C LIG 1 -1.671 -1.276 0.693 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -1.905 -0.319 -0.272 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.416 0.505 0.032 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -0.848 -2.178 0.548 0.00 0.00 -0.274 OA BRANCH 6 13 ATOM 10 C LIG 1 -1.485 1.364 2.975 0.00 0.00 +0.109 C ATOM 11 C LIG 1 -2.924 1.273 2.545 0.00 0.00 +0.213 C ATOM 12 N LIG 1 -3.343 0.078 2.001 0.00 0.00 -0.290 N ATOM 13 C LIG 1 -2.584 -1.182 1.935 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -3.673 -2.255 1.859 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -4.819 -1.547 1.143 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -4.750 -0.135 1.702 0.00 0.00 +0.108 C ATOM 17 O LIG 1 -3.687 2.228 2.681 0.00 0.00 -0.276 OA ENDBRANCH 6 13 ENDBRANCH 5 7 BRANCH 5 18 ATOM 18 C LIG 1 -1.806 0.538 -2.565 0.00 0.00 +0.034 C BRANCH 18 19 ATOM 19 C LIG 1 -1.262 0.346 -3.997 0.00 0.00 -0.015 C ATOM 20 C LIG 1 0.163 0.864 -4.182 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -1.363 -1.107 -4.465 0.00 0.00 +0.007 C ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 22 ATOM 22 C LIG 1 2.459 0.334 0.020 0.00 0.00 +0.186 C BRANCH 22 23 ATOM 23 C LIG 1 3.352 0.230 -1.221 0.00 0.00 +0.328 C ATOM 24 O LIG 1 3.263 -0.646 -2.074 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 4.311 1.200 -1.205 0.00 0.00 -0.452 OA BRANCH 25 26 ATOM 26 C LIG 1 5.186 1.173 -2.333 0.00 0.00 +0.352 C BRANCH 26 27 ATOM 27 C LIG 1 4.539 1.638 -3.627 0.00 0.00 +0.343 C ATOM 28 O LIG 1 3.424 2.112 -3.770 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 5.363 1.507 -4.689 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 4.822 1.828 -5.442 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 3.128 -0.481 1.133 0.00 0.00 +0.069 C BRANCH 31 32 ATOM 32 C LIG 1 2.443 -0.374 2.475 0.00 0.00 -0.045 A ATOM 33 C LIG 1 1.655 -1.428 2.958 0.00 0.00 +0.004 A ATOM 34 C LIG 1 1.059 -1.346 4.217 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.237 -0.208 5.001 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.003 0.853 4.522 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.603 0.772 3.264 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 2 22 TORSDOF 13