REMARK Name = BDB011477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.257 0.022 1.599 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.659 -1.353 2.155 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -3.143 -1.296 2.601 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.578 -2.572 3.309 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -2.736 -2.834 4.429 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -1.386 -3.047 4.032 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -0.819 -1.794 3.377 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -1.623 -2.370 1.158 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -0.619 -2.554 0.264 0.00 0.00 +0.145 A ATOM 10 C LIG 1 0.577 -1.844 0.049 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.414 -2.338 -0.990 0.00 0.00 +0.030 A ATOM 12 C LIG 1 1.100 -3.460 -1.763 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -0.077 -4.128 -1.521 0.00 0.00 +0.127 A ATOM 14 F LIG 1 -0.400 -5.200 -2.252 0.00 0.00 -0.205 F ATOM 15 N LIG 1 1.019 -0.671 0.771 0.00 0.00 -0.262 N ATOM 16 C LIG 1 -0.927 -3.684 -0.526 0.00 0.00 +0.086 A ATOM 17 C LIG 1 0.250 0.165 1.581 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.761 1.046 2.286 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -2.927 1.070 0.075 0.00 0.00 +0.230 C ATOM 20 N LIG 1 -1.767 0.356 0.266 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -1.119 0.260 -0.510 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -3.668 1.403 0.998 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.193 1.464 -1.396 0.00 0.00 +0.137 C ATOM 24 C LIG 1 -2.583 2.846 -1.624 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 -5.054 1.844 -2.954 0.00 0.00 +0.101 C ATOM 26 N LIG 1 -4.643 1.377 -1.643 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 -5.128 1.897 -0.907 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 15 28 ATOM 28 C LIG 1 2.433 -0.273 0.693 0.00 0.00 +0.153 C BRANCH 28 29 ATOM 29 C LIG 1 2.826 0.841 -0.284 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.146 1.406 -0.150 0.00 0.00 -0.010 A ATOM 31 C LIG 1 4.540 2.467 -1.007 0.00 0.00 -0.016 A ATOM 32 C LIG 1 5.816 3.046 -0.900 0.00 0.00 +0.023 A ATOM 33 C LIG 1 6.726 2.588 0.046 0.00 0.00 +0.018 A ATOM 34 C LIG 1 6.379 1.550 0.896 0.00 0.00 +0.016 A ATOM 35 BR LIG 1 8.437 3.378 0.172 0.00 0.00 -0.050 Br ATOM 36 C LIG 1 3.654 2.953 -1.968 0.00 0.00 +0.012 A ATOM 37 C LIG 1 2.392 2.389 -2.119 0.00 0.00 +0.046 A ATOM 38 C LIG 1 5.110 0.971 0.797 0.00 0.00 +0.010 A ATOM 39 C LIG 1 1.985 1.321 -1.314 0.00 0.00 +0.125 A BRANCH 39 40 ATOM 40 O LIG 1 0.739 0.773 -1.499 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 0.417 0.513 -2.868 0.00 0.00 +0.277 C ENDBRANCH 39 40 ENDBRANCH 28 29 ENDBRANCH 15 28 TORSDOF 6