REMARK Name = BDB004384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.931 -2.309 -0.680 0.00 0.00 +0.089 C ATOM 2 C LIG 1 1.345 -1.746 0.631 0.00 0.00 +0.028 C ATOM 3 C LIG 1 -0.174 -1.988 0.800 0.00 0.00 +0.090 C ATOM 4 C LIG 1 -0.562 -3.289 0.092 0.00 0.00 +0.093 C ATOM 5 N LIG 1 -0.250 -3.353 -1.332 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -0.063 -4.315 -1.612 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.851 -2.479 -1.752 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 4.099 -1.244 -0.304 0.00 0.00 -0.310 N ATOM 9 H LIG 1 3.863 -1.339 0.675 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 3.078 -1.451 -1.214 0.00 0.00 +0.218 C ATOM 11 O LIG 1 3.130 -1.032 -2.366 0.00 0.00 -0.275 OA BRANCH 8 12 ATOM 12 C LIG 1 5.137 -0.240 -0.574 0.00 0.00 +0.099 C BRANCH 12 13 ATOM 13 C LIG 1 4.545 1.161 -0.300 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 O LIG 1 4.110 1.234 1.068 0.00 0.00 -0.378 OA BRANCH 14 16 ATOM 15 C LIG 1 2.953 2.443 2.768 0.00 0.00 +0.034 C ATOM 16 C LIG 1 3.353 2.419 1.307 0.00 0.00 +0.156 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 6.378 -0.554 0.288 0.00 0.00 +0.027 C BRANCH 17 18 ATOM 18 C LIG 1 7.728 -0.288 -0.412 0.00 0.00 -0.015 C ATOM 19 C LIG 1 7.930 1.174 -0.804 0.00 0.00 +0.007 C ATOM 20 C LIG 1 8.875 -0.741 0.496 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 21 ATOM 21 C LIG 1 -1.018 -0.776 0.356 0.00 0.00 +0.225 C ATOM 22 N LIG 1 -2.401 -0.786 0.612 0.00 0.00 -0.256 N ATOM 23 O LIG 1 -0.437 0.198 -0.137 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.163 0.246 -0.028 0.00 0.00 +0.131 A ATOM 25 N LIG 1 -2.944 0.445 -1.341 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 -3.666 1.392 -1.977 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -4.645 2.175 -1.377 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -4.869 1.957 -0.012 0.00 0.00 +0.128 A ATOM 29 C LIG 1 -4.120 0.988 0.663 0.00 0.00 +0.090 A BRANCH 27 30 ATOM 30 C LIG 1 -5.408 3.216 -2.178 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -4.477 4.326 -2.675 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -6.173 2.585 -3.346 0.00 0.00 +0.012 C ENDBRANCH 27 30 BRANCH 28 33 ATOM 33 O LIG 1 -5.832 2.736 0.575 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 -6.082 2.555 1.963 0.00 0.00 +0.277 C ENDBRANCH 28 33 ENDBRANCH 22 24 BRANCH 22 35 ATOM 35 C LIG 1 -3.006 -1.527 1.731 0.00 0.00 +0.118 C BRANCH 35 36 ATOM 36 C LIG 1 -4.404 -2.141 1.470 0.00 0.00 +0.001 C ATOM 37 C LIG 1 -4.379 -3.208 0.376 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -4.953 -2.741 2.767 0.00 0.00 +0.009 C ENDBRANCH 35 36 ENDBRANCH 22 35 ENDBRANCH 3 21 TORSDOF 13