REMARK Name = BDB020287 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.993 1.015 0.367 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.011 -0.015 0.060 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.343 0.299 0.321 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.634 1.394 0.816 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.437 -1.193 -0.690 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.926 -1.210 -1.063 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.784 -0.751 0.025 0.00 0.00 -0.263 N ATOM 8 C LIG 1 4.089 -1.189 0.200 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.843 -0.710 1.042 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.353 0.427 0.779 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.975 1.664 -1.992 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 1.155 1.991 -0.820 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.587 3.253 -0.462 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.376 3.565 0.478 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 1.667 4.289 -1.467 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 2.337 5.476 -0.857 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.405 6.696 -0.093 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.801 7.599 0.308 0.00 0.00 +0.045 A ATOM 19 C LIG 1 3.956 6.987 -0.124 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.688 5.761 -0.799 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.431 -0.769 0.012 0.00 0.00 +0.144 C BRANCH 21 22 ATOM 22 C LIG 1 -3.004 -1.397 1.314 0.00 0.00 +0.017 C ATOM 23 C LIG 1 -1.928 -2.147 2.120 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -2.523 -2.791 3.376 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -3.173 -1.778 4.213 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 -4.271 -1.120 3.491 0.00 0.00 +0.085 C ATOM 27 C LIG 1 -3.744 -0.414 2.239 0.00 0.00 +0.021 C BRANCH 25 28 ATOM 28 C LIG 1 -3.617 -2.329 5.521 0.00 0.00 +0.198 C BRANCH 28 29 ATOM 29 C LIG 1 -4.652 -3.470 5.598 0.00 0.00 +0.402 C ATOM 30 F LIG 1 -4.896 -3.795 6.891 0.00 0.00 -0.169 F ATOM 31 F LIG 1 -4.215 -4.590 4.981 0.00 0.00 -0.169 F ATOM 32 F LIG 1 -5.833 -3.123 5.043 0.00 0.00 -0.169 F ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 N LIG 1 -3.535 -0.192 -0.802 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 -4.321 -0.839 -0.776 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.172 0.081 -2.202 0.00 0.00 +0.054 C ATOM 36 C LIG 1 -4.407 -0.193 -3.095 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -4.324 0.446 -4.485 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -2.897 0.806 -4.877 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.259 1.763 -3.869 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -2.708 1.526 -2.421 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 21 33 ENDBRANCH 3 21 BRANCH 8 41 ATOM 41 O LIG 1 4.426 -2.219 -0.670 0.00 0.00 -0.410 OA BRANCH 41 42 ATOM 42 C LIG 1 5.774 -2.581 -0.593 0.00 0.00 +0.151 A ATOM 43 C LIG 1 6.720 -1.974 -1.424 0.00 0.00 +0.083 A ATOM 44 CL LIG 1 6.277 -0.743 -2.546 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 8.053 -2.381 -1.355 0.00 0.00 +0.024 A ATOM 46 C LIG 1 8.428 -3.394 -0.467 0.00 0.00 +0.002 A ATOM 47 C LIG 1 7.473 -4.006 0.348 0.00 0.00 +0.004 A ATOM 48 C LIG 1 6.138 -3.605 0.282 0.00 0.00 +0.048 A ENDBRANCH 41 42 ENDBRANCH 8 41 TORSDOF 11