REMARK Name = BDB045006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.018 -0.889 -0.198 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -1.293 -0.387 -0.154 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -2.400 -1.213 -0.427 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -2.166 -2.559 -0.738 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -0.865 -3.070 -0.770 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.226 -2.239 -0.503 0.00 0.00 +0.031 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 3.069 0.889 0.370 0.00 0.00 +0.113 A ATOM 8 N LIG 1 2.109 1.842 0.553 0.00 0.00 -0.129 NA ATOM 9 N LIG 1 0.925 1.282 0.368 0.00 0.00 -0.060 NA ATOM 10 N LIG 1 1.110 -0.022 0.066 0.00 0.00 -0.219 N ATOM 11 C LIG 1 2.459 -0.303 0.050 0.00 0.00 +0.144 A BRANCH 7 15 ATOM 12 C LIG 1 7.257 1.724 0.594 0.00 0.00 +0.059 A ATOM 13 C LIG 1 6.325 2.759 0.458 0.00 0.00 +0.015 A ATOM 14 C LIG 1 4.957 2.474 0.396 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.494 1.151 0.460 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.431 0.119 0.603 0.00 0.00 +0.011 A ATOM 17 C LIG 1 6.802 0.402 0.671 0.00 0.00 +0.015 A BRANCH 12 18 ATOM 18 C LIG 1 8.701 2.078 0.642 0.00 0.00 +0.339 C ATOM 19 O LIG 1 9.120 3.218 0.516 0.00 0.00 -0.245 OA BRANCH 18 21 ATOM 20 C LIG 1 10.862 1.236 0.897 0.00 0.00 +0.280 C ATOM 21 O LIG 1 9.459 0.969 0.838 0.00 0.00 -0.464 OA ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 7 15 ENDBRANCH 1 10 BRANCH 3 22 ATOM 22 C LIG 1 -3.763 -0.582 -0.335 0.00 0.00 +0.252 C ATOM 23 N LIG 1 -4.827 -1.365 -0.737 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -4.581 -2.276 -1.115 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -3.844 0.575 0.061 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.199 -1.058 -0.679 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -6.718 0.079 -0.055 0.00 0.00 +0.035 A ATOM 28 C LIG 1 -8.103 0.314 -0.009 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -8.968 -0.613 -0.607 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -8.458 -1.749 -1.234 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -7.081 -1.971 -1.259 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 C LIG 1 -8.645 1.513 0.727 0.00 0.00 +0.417 C ATOM 33 F LIG 1 -8.780 1.273 2.060 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -7.864 2.621 0.619 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -9.881 1.893 0.291 0.00 0.00 -0.166 F ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 4 36 ATOM 36 O LIG 1 -3.207 -3.409 -1.018 0.00 0.00 -0.506 OA ATOM 37 H LIG 1 -2.866 -4.322 -1.067 0.00 0.00 +0.292 HD ENDBRANCH 4 36 TORSDOF 8