REMARK Name = BDB043796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.394 2.028 -1.861 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.951 0.116 -1.406 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.006 -0.050 -2.403 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.177 1.120 -0.880 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.161 1.354 0.332 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.794 -0.745 -0.564 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.127 -0.015 -0.263 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.602 -0.161 1.201 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.844 0.720 1.427 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.381 0.600 2.850 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.676 -0.850 3.215 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.449 -1.732 3.011 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.897 -1.617 1.590 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.029 -2.096 -1.300 0.00 0.00 +0.175 C BRANCH 14 20 ATOM 15 C LIG 1 -3.850 -5.640 -1.158 0.00 0.00 +0.019 C ATOM 16 C LIG 1 -2.365 -5.345 -1.036 0.00 0.00 +0.098 C ATOM 17 C LIG 1 -2.034 -4.742 0.300 0.00 0.00 +0.310 C ATOM 18 O LIG 1 -2.130 -5.309 1.377 0.00 0.00 -0.251 OA ATOM 19 O LIG 1 -1.625 -3.449 0.160 0.00 0.00 -0.458 OA ATOM 20 C LIG 1 -1.791 -3.014 -1.194 0.00 0.00 +0.207 C ATOM 21 C LIG 1 -1.869 -4.294 -2.009 0.00 0.00 +0.061 C ENDBRANCH 14 20 BRANCH 14 22 ATOM 22 O LIG 1 -3.324 -1.844 -2.684 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 -4.163 -1.351 -2.720 0.00 0.00 +0.210 HD ENDBRANCH 14 22 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.796 2.489 -1.122 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.552 2.994 -0.274 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.970 1.768 -1.039 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.245 0.833 -1.792 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.971 2.303 0.011 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.957 1.260 0.261 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.527 0.939 -0.510 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 3.725 0.298 1.196 0.00 0.00 +0.401 C ATOM 32 O LIG 1 2.859 0.353 2.053 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 4.584 -0.725 0.986 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 4.516 -1.923 1.800 0.00 0.00 +0.107 C ATOM 35 C LIG 1 3.163 -2.627 1.647 0.00 0.00 +0.055 C ATOM 36 C LIG 1 5.611 -2.840 1.235 0.00 0.00 +0.055 C ATOM 37 C LIG 1 4.841 -1.619 3.267 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.612 3.588 -0.533 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.522 4.273 0.460 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.988 4.938 1.572 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.829 5.569 2.491 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.210 5.541 2.307 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.751 4.884 1.205 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.913 4.252 0.285 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.161 1.444 -3.263 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 0.634 2.332 -4.158 0.00 0.00 +0.038 A ATOM 47 N LIG 1 1.988 2.175 -4.332 0.00 0.00 -0.348 N ATOM 48 H LIG 1 2.565 1.490 -3.857 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 2.407 3.138 -5.202 0.00 0.00 +0.196 A ATOM 50 N LIG 1 1.409 3.893 -5.601 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 0.301 3.400 -4.962 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16