REMARK Name = BDB006329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.550 -0.852 1.806 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.619 -0.382 0.485 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.586 -0.694 -0.428 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.361 -0.379 -1.804 0.00 0.00 -0.022 A ATOM 5 C LIG 1 0.846 -0.957 -2.170 0.00 0.00 +0.020 A ATOM 6 N LIG 1 1.357 -1.603 -1.060 0.00 0.00 -0.339 N ATOM 7 C LIG 1 1.552 -0.919 -3.483 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -1.251 0.428 -2.686 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.495 -1.459 0.015 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.584 -1.921 1.340 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.451 -1.602 2.224 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -3.872 -0.303 2.290 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -4.078 -0.626 1.354 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -2.616 -0.546 2.801 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -2.364 -0.548 4.001 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.012 -0.177 3.170 0.00 0.00 +0.143 C BRANCH 16 20 ATOM 17 C LIG 1 -8.296 1.765 1.141 0.00 0.00 +0.124 A ATOM 18 C LIG 1 -8.003 0.423 0.873 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -6.947 -0.229 1.518 0.00 0.00 +0.128 A ATOM 20 C LIG 1 -6.171 0.475 2.457 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -6.462 1.825 2.711 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -7.519 2.465 2.061 0.00 0.00 +0.046 A BRANCH 17 24 ATOM 23 C LIG 1 -9.718 3.619 0.699 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -9.354 2.270 0.435 0.00 0.00 -0.495 OA ENDBRANCH 17 24 BRANCH 19 25 ATOM 25 O LIG 1 -6.581 -1.532 1.299 0.00 0.00 -0.495 OA ATOM 26 C LIG 1 -7.384 -2.295 0.406 0.00 0.00 +0.277 C ENDBRANCH 19 25 ENDBRANCH 16 20 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 2.606 -2.366 -1.026 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 3.838 -1.493 -0.967 0.00 0.00 -0.028 A ATOM 29 C LIG 1 4.923 -1.763 -1.813 0.00 0.00 +0.006 A ATOM 30 C LIG 1 6.086 -0.988 -1.754 0.00 0.00 +0.009 A ATOM 31 C LIG 1 6.199 0.071 -0.841 0.00 0.00 -0.017 A ATOM 32 C LIG 1 5.118 0.333 0.011 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.955 -0.443 -0.045 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 7.417 0.894 -0.789 0.00 0.00 -0.004 A ATOM 35 C LIG 1 8.657 0.413 -0.323 0.00 0.00 +0.067 A ATOM 36 C LIG 1 9.807 1.216 -0.373 0.00 0.00 +0.015 A ATOM 37 C LIG 1 9.730 2.520 -0.857 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.509 3.022 -1.298 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.367 2.217 -1.268 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 8.831 -0.947 0.224 0.00 0.00 +0.337 C ATOM 41 O LIG 1 9.701 -1.734 -0.096 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 7.962 -1.202 1.215 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 8.183 -2.110 1.508 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 10