REMARK Name = BDB011449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.559 -0.585 0.428 0.00 0.00 +0.205 C ATOM 2 C LIG 1 -2.003 -2.023 0.770 0.00 0.00 +0.158 C ATOM 3 C LIG 1 -3.136 -2.506 -0.171 0.00 0.00 +0.060 C ATOM 4 O LIG 1 -0.985 -3.026 0.530 0.00 0.00 -0.479 OA ATOM 5 C LIG 1 0.304 -2.708 0.843 0.00 0.00 +0.143 A ATOM 6 C LIG 1 1.065 -1.746 0.154 0.00 0.00 +0.079 A ATOM 7 C LIG 1 2.410 -1.609 0.527 0.00 0.00 +0.027 A ATOM 8 C LIG 1 2.986 -2.415 1.515 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.230 -3.394 2.145 0.00 0.00 +0.004 A ATOM 10 N LIG 1 0.512 -0.951 -0.907 0.00 0.00 -0.262 N ATOM 11 C LIG 1 0.892 -3.548 1.799 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -0.840 -0.595 -0.928 0.00 0.00 +0.245 C ATOM 13 O LIG 1 -1.435 -0.256 -1.958 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -2.456 1.722 0.596 0.00 0.00 +0.230 C ATOM 15 N LIG 1 -2.659 0.379 0.349 0.00 0.00 -0.299 N ATOM 16 H LIG 1 -3.429 0.196 -0.287 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -1.405 2.175 1.039 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -3.649 2.608 0.164 0.00 0.00 +0.137 C ATOM 19 C LIG 1 -3.572 4.005 0.773 0.00 0.00 +0.034 C BRANCH 18 21 ATOM 20 C LIG 1 -5.281 1.743 1.792 0.00 0.00 +0.101 C ATOM 21 N LIG 1 -4.952 1.924 0.380 0.00 0.00 -0.309 NA ATOM 22 H LIG 1 -5.684 2.490 -0.050 0.00 0.00 +0.122 HD ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 2 23 ATOM 23 C LIG 1 -2.532 -2.170 2.231 0.00 0.00 +0.209 C BRANCH 23 24 ATOM 24 O LIG 1 -2.172 -1.120 3.131 0.00 0.00 -0.379 OA ATOM 25 C LIG 1 -0.970 -1.339 3.850 0.00 0.00 +0.194 C ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 10 26 ATOM 26 C LIG 1 1.257 -0.827 -2.177 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 2.495 0.068 -2.188 0.00 0.00 +0.020 A ATOM 28 C LIG 1 2.430 1.462 -1.865 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.630 2.222 -1.859 0.00 0.00 -0.016 A ATOM 30 C LIG 1 3.614 3.586 -1.518 0.00 0.00 +0.023 A ATOM 31 C LIG 1 2.421 4.221 -1.190 0.00 0.00 +0.018 A ATOM 32 C LIG 1 1.231 3.514 -1.210 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 2.424 6.054 -0.728 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 4.841 1.617 -2.198 0.00 0.00 +0.012 A ATOM 35 C LIG 1 4.897 0.271 -2.552 0.00 0.00 +0.046 A ATOM 36 C LIG 1 1.239 2.158 -1.550 0.00 0.00 +0.010 A ATOM 37 C LIG 1 3.740 -0.508 -2.550 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 3.723 -1.837 -2.895 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 4.969 -2.513 -2.991 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 10 26 TORSDOF 8