REMARK Name = BDB011444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.597 0.524 1.055 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.954 2.017 0.978 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -3.496 2.165 1.034 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.930 3.623 1.118 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -3.333 4.259 2.244 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -1.913 4.277 2.144 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.361 2.857 2.134 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -1.585 2.594 -0.272 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -0.393 2.408 -0.894 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.731 1.644 -0.539 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.825 1.696 -1.444 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.819 2.454 -2.620 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.704 3.197 -2.944 0.00 0.00 +0.004 A ATOM 14 N LIG 1 0.869 0.814 0.640 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.387 3.167 -2.087 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.151 0.353 1.472 0.00 0.00 +0.244 C ATOM 17 O LIG 1 0.085 -0.208 2.550 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -2.981 -0.952 -0.403 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -1.820 -0.257 -0.165 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -0.998 -0.478 -0.719 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.961 -0.895 0.337 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.956 -1.782 -1.705 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.143 -0.845 -2.896 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -3.719 -3.922 -0.847 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.035 -2.792 -1.715 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.876 -2.336 -1.343 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 2.213 0.398 1.067 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 2.698 -1.006 0.690 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.887 -1.496 1.343 0.00 0.00 -0.010 A ATOM 30 C LIG 1 4.351 -2.807 1.054 0.00 0.00 -0.016 A ATOM 31 C LIG 1 5.501 -3.319 1.677 0.00 0.00 +0.023 A ATOM 32 C LIG 1 6.216 -2.550 2.588 0.00 0.00 +0.018 A ATOM 33 C LIG 1 5.798 -1.264 2.891 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 7.763 -3.256 3.412 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 3.658 -3.607 0.145 0.00 0.00 +0.012 A ATOM 36 C LIG 1 2.529 -3.126 -0.508 0.00 0.00 +0.046 A ATOM 37 C LIG 1 4.651 -0.749 2.276 0.00 0.00 +0.010 A ATOM 38 C LIG 1 2.066 -1.828 -0.271 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 0.957 -1.376 -0.945 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 0.999 -1.625 -2.354 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 6