REMARK Name = BDB019383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.672 -0.179 3.209 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.396 -0.562 2.276 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.664 -0.029 2.417 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -1.875 0.762 3.345 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 0.100 -1.552 1.326 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.557 -1.816 1.724 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.604 -1.387 3.187 0.00 0.00 +0.065 C ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.863 -0.532 1.519 0.00 0.00 +0.114 C ATOM 9 C LIG 1 -3.319 -1.896 2.104 0.00 0.00 +0.035 C ATOM 10 C LIG 1 -3.865 -1.801 3.532 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -4.742 -0.575 3.776 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.210 0.070 2.482 0.00 0.00 +0.003 C ATOM 13 C LIG 1 -4.046 0.485 1.577 0.00 0.00 +0.035 C BRANCH 8 14 ATOM 14 N LIG 1 -2.422 -0.659 0.105 0.00 0.00 -0.279 N ATOM 15 C LIG 1 -1.886 0.421 -0.597 0.00 0.00 +0.248 C ATOM 16 O LIG 1 -1.454 1.464 -0.146 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -1.893 0.059 -2.018 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -2.507 -1.184 -2.142 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.645 -1.773 -3.386 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -2.150 -1.085 -4.500 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.537 0.173 -4.361 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -1.406 0.763 -3.102 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -2.958 -1.665 -0.806 0.00 0.00 +0.145 C ENDBRANCH 8 14 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 0.873 1.856 1.810 0.00 0.00 -0.310 N ATOM 25 H LIG 1 0.022 1.532 1.359 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.450 1.094 2.797 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.509 1.405 3.341 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 1.532 2.999 1.230 0.00 0.00 +0.139 C BRANCH 28 32 ATOM 29 C LIG 1 3.733 1.730 -2.279 0.00 0.00 -0.010 A ATOM 30 C LIG 1 4.346 1.754 -1.020 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.640 2.171 0.112 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.309 2.589 0.004 0.00 0.00 -0.030 A ATOM 33 C LIG 1 1.693 2.566 -1.252 0.00 0.00 +0.006 A ATOM 34 C LIG 1 2.397 2.140 -2.382 0.00 0.00 +0.009 A BRANCH 29 37 ATOM 35 C LIG 1 5.403 -1.016 -2.701 0.00 0.00 +0.067 C ATOM 36 C LIG 1 5.218 0.110 -3.656 0.00 0.00 +0.053 A ATOM 37 C LIG 1 4.479 1.271 -3.453 0.00 0.00 +0.042 A ATOM 38 S LIG 1 4.555 2.246 -4.871 0.00 0.00 -0.075 S ATOM 39 C LIG 1 5.561 1.081 -5.611 0.00 0.00 +0.156 A ATOM 40 N LIG 1 5.835 0.015 -4.897 0.00 0.00 -0.252 NA ENDBRANCH 29 37 ENDBRANCH 28 32 ENDBRANCH 24 28 ENDBRANCH 1 26 BRANCH 6 41 ATOM 41 O LIG 1 1.911 -3.183 1.599 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 2.008 -3.373 0.650 0.00 0.00 +0.210 HD ENDBRANCH 6 41 TORSDOF 7