REMARK Name = BDB032006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.642 -0.146 0.401 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.542 -0.985 0.657 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.793 -2.354 1.153 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.909 -2.373 2.683 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.767 -3.350 0.623 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.370 -2.943 1.031 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.109 -1.498 0.714 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.769 -1.054 0.613 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.385 -1.781 0.761 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.383 -0.937 0.549 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.901 0.337 0.312 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.479 0.274 0.335 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.486 1.217 0.149 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.813 0.774 0.260 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.161 -0.559 0.537 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.614 0.977 -0.088 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.706 1.538 0.111 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.532 2.568 1.239 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.552 3.714 1.110 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.835 4.112 -0.347 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.727 3.674 -1.299 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.536 2.157 -1.290 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.854 3.339 1.787 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.281 2.210 1.967 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.562 4.416 2.171 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.376 4.048 2.576 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.986 0.077 0.517 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.831 -0.728 0.757 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.841 -1.332 0.608 0.00 0.00 +0.214 C BRANCH 29 30 ATOM 30 C LIG 1 -3.654 -1.132 -0.659 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -3.227 -1.571 -1.931 0.00 0.00 +0.126 A ATOM 32 C LIG 1 -4.035 -1.345 -3.054 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -5.264 -0.697 -2.925 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.690 -0.280 -1.674 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -6.869 0.343 -1.550 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.906 -0.494 -0.548 0.00 0.00 +0.048 A BRANCH 31 37 ATOM 37 O LIG 1 -2.015 -2.204 -1.977 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -1.540 -2.662 -3.234 0.00 0.00 +0.277 C ENDBRANCH 31 37 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 O LIG 1 -2.906 -2.718 0.964 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -1.975 -3.022 0.934 0.00 0.00 +0.211 HD ENDBRANCH 29 39 ENDBRANCH 10 29 TORSDOF 8