REMARK Name = BDB004642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.359 -3.300 0.845 0.00 0.00 +0.066 A ATOM 2 C LIG 1 1.042 -3.219 0.980 0.00 0.00 +0.088 A ATOM 3 C LIG 1 1.655 -2.002 0.631 0.00 0.00 +0.044 A ATOM 4 C LIG 1 3.054 -1.929 0.789 0.00 0.00 +0.130 A ATOM 5 N LIG 1 3.781 -2.976 1.210 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 3.112 -4.087 1.506 0.00 0.00 +0.223 A ATOM 7 C LIG 1 0.871 -0.928 0.141 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.509 -1.027 0.003 0.00 0.00 +0.122 A ATOM 9 N LIG 1 1.788 -4.256 1.424 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.121 -2.213 0.366 0.00 0.00 +0.060 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -0.482 -5.607 1.690 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.001 -6.447 1.901 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.529 -5.599 1.790 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 -1.145 -4.526 1.192 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -2.361 -4.571 1.038 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 3.728 -0.735 0.464 0.00 0.00 -0.324 N ATOM 17 H LIG 1 3.301 0.042 0.962 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 5.170 -0.756 0.673 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 5.731 0.604 0.322 0.00 0.00 -0.030 A ATOM 20 C LIG 1 6.208 1.464 1.321 0.00 0.00 +0.006 A ATOM 21 C LIG 1 6.715 2.723 0.988 0.00 0.00 +0.013 A ATOM 22 C LIG 1 6.758 3.147 -0.349 0.00 0.00 +0.055 A ATOM 23 C LIG 1 6.266 2.291 -1.345 0.00 0.00 +0.013 A ATOM 24 C LIG 1 5.760 1.033 -1.013 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 7.284 4.516 -0.704 0.00 0.00 +0.417 C ATOM 26 F LIG 1 8.253 4.953 0.148 0.00 0.00 -0.166 F ATOM 27 F LIG 1 6.310 5.467 -0.680 0.00 0.00 -0.166 F ATOM 28 F LIG 1 7.833 4.573 -1.949 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 4 16 BRANCH 8 29 ATOM 29 O LIG 1 -1.121 0.096 -0.471 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.512 0.036 -0.807 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -3.370 0.412 0.399 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -4.875 0.219 0.180 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 N LIG 1 -5.567 1.371 -0.400 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 -7.033 1.215 -0.333 0.00 0.00 +0.115 C ATOM 35 C LIG 1 -7.595 2.041 -1.497 0.00 0.00 +0.130 C ATOM 36 C LIG 1 -6.373 2.611 -2.199 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -5.254 1.665 -1.795 0.00 0.00 +0.087 C BRANCH 35 38 ATOM 38 O LIG 1 -8.328 1.215 -2.403 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 -7.746 0.490 -2.687 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 11