REMARK Name = BDB044884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.485 0.305 -1.082 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.965 0.720 -1.338 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.796 0.731 -2.342 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.970 0.147 -0.576 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.185 -0.369 0.526 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.376 0.605 -0.951 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.087 1.947 -1.228 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.456 3.167 -0.514 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.178 4.471 -0.916 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.226 4.893 0.107 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.605 5.151 1.481 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.363 4.303 1.755 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.417 2.973 1.016 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.050 -0.583 -1.697 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -6.842 -2.089 0.058 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -6.895 -2.625 -1.208 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -7.573 -3.571 -1.576 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -6.029 -1.951 -2.027 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -5.511 -0.818 -1.292 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -5.717 -1.208 0.158 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -6.590 -3.872 1.756 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -7.437 -2.732 1.214 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -3.308 -1.792 -1.462 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -3.760 -2.499 -1.961 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 1.264 -0.753 -0.426 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.727 -1.365 0.184 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.619 -0.626 -0.226 0.00 0.00 +0.234 C ATOM 28 O LIG 1 3.278 0.276 -0.743 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.244 -1.693 0.699 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 4.700 -1.587 0.585 0.00 0.00 -0.304 N ATOM 31 H LIG 1 5.061 -0.651 0.732 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 5.384 -2.353 -0.340 0.00 0.00 +0.215 C ATOM 33 O LIG 1 4.873 -3.302 -0.928 0.00 0.00 -0.276 OA BRANCH 32 34 ATOM 34 C LIG 1 6.828 -1.909 -0.513 0.00 0.00 +0.117 C BRANCH 34 35 ATOM 35 C LIG 1 7.645 -2.665 -1.585 0.00 0.00 +0.019 C ATOM 36 C LIG 1 7.059 -2.470 -2.992 0.00 0.00 +0.027 C ATOM 37 C LIG 1 9.086 -2.121 -1.575 0.00 0.00 +0.027 C BRANCH 35 38 ATOM 38 N LIG 1 7.725 -4.099 -1.269 0.00 0.00 -0.325 NA ATOM 39 H LIG 1 6.768 -4.472 -1.238 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 8.181 -4.597 -2.034 0.00 0.00 +0.119 HD ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 2.763 -1.565 2.154 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 2.995 -0.216 2.798 0.00 0.00 -0.045 A ATOM 43 C LIG 1 1.983 0.752 2.804 0.00 0.00 +0.007 A ATOM 44 C LIG 1 2.206 2.001 3.389 0.00 0.00 +0.046 A ATOM 45 C LIG 1 3.435 2.306 3.977 0.00 0.00 +0.120 A ATOM 46 C LIG 1 4.444 1.343 3.981 0.00 0.00 +0.046 A ATOM 47 C LIG 1 4.224 0.089 3.397 0.00 0.00 +0.007 A BRANCH 45 48 ATOM 48 O LIG 1 3.516 3.563 4.512 0.00 0.00 -0.495 OA ATOM 49 C LIG 1 4.767 3.942 5.072 0.00 0.00 +0.277 C ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 0.698 0.360 -2.597 0.00 0.00 +0.087 C BRANCH 50 51 ATOM 51 C LIG 1 0.068 -0.765 -3.350 0.00 0.00 +0.051 A ATOM 52 N LIG 1 -1.185 -0.551 -3.912 0.00 0.00 -0.252 NA ATOM 53 C LIG 1 -1.567 -1.643 -4.541 0.00 0.00 +0.156 A ATOM 54 S LIG 1 -0.480 -2.967 -4.500 0.00 0.00 -0.084 S ATOM 55 C LIG 1 0.602 -2.023 -3.564 0.00 0.00 +0.070 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19