REMARK Name = BDB038708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.229 -0.468 0.795 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.934 -0.764 0.351 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.938 0.204 0.416 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.205 1.431 0.897 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.439 1.751 1.358 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.458 0.805 1.325 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.630 -0.078 -0.031 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.423 0.841 -0.038 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.485 2.014 0.277 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.599 0.123 -0.548 0.00 0.00 +0.045 A ATOM 11 C LIG 1 1.222 -1.182 -0.829 0.00 0.00 +0.018 A ATOM 12 C LIG 1 2.148 -2.071 -1.322 0.00 0.00 +0.129 A ATOM 13 C LIG 1 3.458 -1.646 -1.535 0.00 0.00 +0.043 A ATOM 14 C LIG 1 3.842 -0.314 -1.248 0.00 0.00 -0.030 A ATOM 15 F LIG 1 1.794 -3.332 -1.595 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.889 0.587 -0.746 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -0.214 -1.382 -0.515 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 5.274 0.131 -1.480 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 6.243 -0.611 -0.654 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 7.629 -0.353 -1.111 0.00 0.00 +0.119 C ATOM 21 C LIG 1 8.440 0.653 -0.259 0.00 0.00 +0.076 C ATOM 22 C LIG 1 9.853 0.821 -0.825 0.00 0.00 +0.042 C ATOM 23 C LIG 1 8.494 0.198 1.210 0.00 0.00 +0.037 C ATOM 24 C LIG 1 7.283 -0.649 1.610 0.00 0.00 +0.018 C ATOM 25 C LIG 1 6.050 -0.314 0.777 0.00 0.00 +0.085 C BRANCH 21 26 ATOM 26 O LIG 1 7.801 1.937 -0.337 0.00 0.00 -0.388 OA ATOM 27 H LIG 1 8.319 2.563 0.198 0.00 0.00 +0.210 HD ENDBRANCH 21 26 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 -6.546 -1.208 0.035 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -5.316 -1.465 0.692 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.138 -2.729 1.292 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -6.138 -3.705 1.253 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -7.350 -3.437 0.619 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -7.552 -2.193 0.019 0.00 0.00 +0.031 A BRANCH 28 36 ATOM 34 C LIG 1 -5.173 0.082 -2.500 0.00 0.00 +0.152 C ATOM 35 N LIG 1 -6.230 0.627 -1.693 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -6.857 0.070 -0.606 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -7.824 0.888 -0.229 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 -7.800 1.997 -1.039 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -6.836 1.827 -1.911 0.00 0.00 +0.225 A ENDBRANCH 28 36 BRANCH 32 40 ATOM 40 C LIG 1 -8.381 -4.433 0.584 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -9.204 -5.250 0.549 0.00 0.00 -0.191 NA ENDBRANCH 32 40 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 C LIG 1 -3.626 3.164 1.873 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -4.905 3.930 1.630 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.552 3.485 3.022 0.00 0.00 +0.010 C ENDBRANCH 5 42 TORSDOF 8