REMARK Name = BDB017863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.023 -0.197 -1.330 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.792 0.390 -0.219 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -1.426 -0.840 0.405 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -1.069 -1.977 -0.302 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.502 -3.245 0.044 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -2.334 -3.394 1.171 0.00 0.00 -0.016 A ATOM 7 C LIG 1 -2.681 -2.233 1.904 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -2.234 -0.959 1.526 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.234 -1.568 -1.428 0.00 0.00 +0.250 C ATOM 10 O LIG 1 0.128 -2.325 -2.309 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.881 1.387 -0.642 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.084 2.589 0.061 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.087 3.486 -0.317 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.912 3.190 -1.397 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -5.146 4.294 -1.860 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.749 2.000 -2.098 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.746 1.102 -1.720 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 -2.800 -4.793 1.576 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -4.011 -4.822 2.518 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -1.644 -5.576 2.206 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 -3.206 -5.500 0.397 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -3.738 -4.886 -0.139 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 23 ATOM 23 C LIG 1 0.445 0.555 -2.493 0.00 0.00 +0.146 C BRANCH 23 27 ATOM 24 C LIG 1 4.730 1.128 -2.742 0.00 0.00 +0.025 A ATOM 25 C LIG 1 3.865 2.216 -2.848 0.00 0.00 +0.017 A ATOM 26 C LIG 1 2.483 2.023 -2.770 0.00 0.00 +0.006 A ATOM 27 C LIG 1 1.946 0.739 -2.571 0.00 0.00 -0.030 A ATOM 28 C LIG 1 2.828 -0.347 -2.490 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.210 -0.154 -2.568 0.00 0.00 +0.017 A BRANCH 24 31 ATOM 30 C LIG 1 7.333 1.491 -2.885 0.00 0.00 +0.009 C ATOM 31 C LIG 1 6.145 1.325 -2.820 0.00 0.00 -0.070 C ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 2 32 ATOM 32 O LIG 1 0.033 0.875 0.845 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 1.213 1.573 0.499 0.00 0.00 +0.172 C BRANCH 33 34 ATOM 34 C LIG 1 1.762 2.258 1.738 0.00 0.00 +0.017 C ATOM 35 C LIG 1 2.696 3.437 1.510 0.00 0.00 +0.012 C ATOM 36 C LIG 1 1.308 3.676 2.034 0.00 0.00 +0.012 C BRANCH 34 37 ATOM 37 C LIG 1 1.992 1.309 2.896 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 O LIG 1 2.668 1.940 3.979 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 3.594 2.042 3.705 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11