REMARK Name = BDB044897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.128 0.662 -1.573 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.485 -0.167 -1.589 0.00 0.00 +0.217 C ATOM 3 N LIG 1 1.582 0.877 -1.599 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.899 1.762 -1.224 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.162 -1.339 -1.758 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 3.910 0.263 -1.258 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 4.933 -0.770 -1.763 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 5.095 -0.736 -3.267 0.00 0.00 -0.047 A ATOM 9 C LIG 1 4.527 -1.733 -4.069 0.00 0.00 +0.003 A ATOM 10 C LIG 1 4.663 -1.687 -5.457 0.00 0.00 +0.000 A ATOM 11 C LIG 1 5.366 -0.643 -6.055 0.00 0.00 +0.000 A ATOM 12 C LIG 1 5.938 0.353 -5.266 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.804 0.307 -3.878 0.00 0.00 +0.003 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.981 0.423 0.270 0.00 0.00 +0.109 C BRANCH 14 16 ATOM 15 N LIG 1 5.354 1.339 2.119 0.00 0.00 -0.302 N ATOM 16 C LIG 1 5.197 1.203 0.743 0.00 0.00 +0.216 C ATOM 17 O LIG 1 5.987 1.693 -0.063 0.00 0.00 -0.276 OA ATOM 18 C LIG 1 6.550 1.995 2.629 0.00 0.00 +0.132 C BRANCH 15 19 ATOM 19 C LIG 1 4.461 0.741 3.119 0.00 0.00 +0.135 C BRANCH 19 20 ATOM 20 C LIG 1 4.867 -0.684 3.517 0.00 0.00 +0.178 C BRANCH 20 22 ATOM 21 C LIG 1 2.786 -1.811 3.745 0.00 0.00 +0.194 C ATOM 22 O LIG 1 3.922 -1.272 4.412 0.00 0.00 -0.381 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 14 16 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.285 0.221 -0.145 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.629 -0.011 0.029 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -2.295 0.227 -0.699 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.516 0.147 0.788 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.228 -0.338 1.323 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -2.351 0.907 2.236 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -3.408 1.985 1.902 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -3.506 2.966 3.089 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -4.504 4.091 2.833 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.175 4.844 1.551 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.090 3.896 0.363 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -3.100 2.758 0.609 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -3.578 -1.083 1.113 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 O LIG 1 -4.319 -0.409 0.083 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -5.259 -0.619 0.226 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -3.337 -2.567 0.730 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 O LIG 1 -2.762 -3.262 1.836 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -2.461 -4.129 1.510 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -4.569 -3.338 0.215 0.00 0.00 +0.037 C BRANCH 41 42 ATOM 42 C LIG 1 -5.526 -3.946 1.264 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -6.180 -2.913 2.176 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -6.615 -4.752 0.546 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.419 -0.260 -2.674 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 -0.138 0.268 -4.044 0.00 0.00 +0.051 A ATOM 47 N LIG 1 -0.961 1.263 -4.552 0.00 0.00 -0.252 NA ATOM 48 C LIG 1 -0.548 1.600 -5.754 0.00 0.00 +0.156 A ATOM 49 S LIG 1 0.826 0.764 -6.348 0.00 0.00 -0.084 S ATOM 50 C LIG 1 0.884 -0.129 -4.888 0.00 0.00 +0.070 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21