REMARK Name = BDB044143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.568 0.396 2.373 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.540 0.699 1.341 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.766 0.143 1.654 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.838 -0.395 2.509 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.344 1.376 0.337 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.983 0.275 0.836 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -2.863 -0.317 -0.603 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 -2.357 0.656 -1.514 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 -2.134 0.222 -2.364 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.030 -1.596 -0.640 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 -2.278 -2.522 -2.146 0.00 0.00 -0.026 S ATOM 12 O LIG 1 -1.360 -3.645 -2.099 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 -2.204 -1.575 -3.244 0.00 0.00 -0.174 OA BRANCH 11 14 ATOM 14 C LIG 1 -3.975 -3.161 -2.022 0.00 0.00 +0.124 C ATOM 15 C LIG 1 -4.930 -2.403 -2.942 0.00 0.00 +0.031 C ATOM 16 C LIG 1 -4.022 -4.654 -2.341 0.00 0.00 +0.031 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.515 1.724 0.919 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.927 2.051 0.382 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -5.000 2.255 -1.135 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -6.330 2.896 -1.550 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.490 2.565 -0.609 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.324 1.196 0.038 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -6.027 1.082 0.850 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 2.124 -0.893 0.975 0.00 0.00 +0.234 C ATOM 25 N LIG 1 1.850 0.247 1.693 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.337 1.109 1.451 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.363 -1.864 0.978 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 3.425 -0.862 0.147 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.782 -2.254 -0.118 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.038 -2.870 -0.424 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 4.750 -2.888 0.598 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.584 -2.332 1.293 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 4.622 -4.221 0.415 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 5.520 -5.148 1.077 0.00 0.00 +0.107 C ATOM 35 C LIG 1 5.401 -5.049 2.602 0.00 0.00 +0.055 C ATOM 36 C LIG 1 5.038 -6.540 0.637 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.964 -4.957 0.602 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.225 -0.107 -1.176 0.00 0.00 +0.067 C BRANCH 38 42 ATOM 39 C LIG 1 3.610 4.193 -0.830 0.00 0.00 +0.120 A ATOM 40 C LIG 1 4.710 3.367 -0.597 0.00 0.00 +0.046 A ATOM 41 C LIG 1 4.586 1.978 -0.715 0.00 0.00 +0.007 A ATOM 42 C LIG 1 3.361 1.393 -1.060 0.00 0.00 -0.045 A ATOM 43 C LIG 1 2.267 2.228 -1.306 0.00 0.00 +0.007 A ATOM 44 C LIG 1 2.391 3.614 -1.185 0.00 0.00 +0.046 A BRANCH 39 46 ATOM 45 C LIG 1 4.851 6.196 -0.557 0.00 0.00 +0.277 C ATOM 46 O LIG 1 3.590 5.557 -0.717 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 38 42 ENDBRANCH 28 38 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 1 47 ATOM 47 C LIG 1 0.577 1.466 3.474 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 1.110 2.781 3.022 0.00 0.00 +0.061 A ATOM 49 N LIG 1 2.453 3.058 3.143 0.00 0.00 -0.241 NA ATOM 50 C LIG 1 2.617 4.239 2.596 0.00 0.00 +0.196 A ATOM 51 N LIG 1 1.438 4.745 2.131 0.00 0.00 -0.351 N ATOM 52 H LIG 1 1.328 5.611 1.621 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 0.460 3.829 2.406 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19