REMARK Name = BDB004920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.005 -1.227 -0.364 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.972 -1.417 0.566 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.101 -2.288 0.304 0.00 0.00 -0.026 A ATOM 4 C LIG 1 -0.125 -2.967 -0.922 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.897 -2.785 -1.851 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.958 -1.919 -1.574 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.167 -0.012 -0.723 0.00 0.00 +0.252 C ATOM 8 N LIG 1 3.024 -0.316 -0.008 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.910 0.103 0.906 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.540 -0.576 -1.744 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 8.081 3.002 0.565 0.00 0.00 +0.086 C ATOM 12 C LIG 1 6.787 2.322 0.359 0.00 0.00 +0.103 A ATOM 13 O LIG 1 5.705 2.891 0.952 0.00 0.00 -0.455 OA ATOM 14 C LIG 1 4.612 2.131 0.633 0.00 0.00 +0.220 A ATOM 15 C LIG 1 4.996 1.045 -0.143 0.00 0.00 +0.087 A ATOM 16 C LIG 1 6.405 1.199 -0.335 0.00 0.00 +0.058 A BRANCH 14 17 ATOM 17 C LIG 1 3.302 2.611 1.133 0.00 0.00 +0.451 C ATOM 18 F LIG 1 2.661 1.623 1.820 0.00 0.00 -0.163 F ATOM 19 F LIG 1 2.472 2.973 0.123 0.00 0.00 -0.163 F ATOM 20 F LIG 1 3.392 3.670 1.975 0.00 0.00 -0.163 F ENDBRANCH 14 17 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -1.203 -2.469 1.338 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -1.173 -3.901 1.889 0.00 0.00 +0.033 C BRANCH 21 23 ATOM 23 N LIG 1 -2.521 -2.220 0.743 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -3.264 -2.656 1.284 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.884 -0.868 0.543 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -4.085 -0.575 -0.137 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -4.413 0.787 -0.284 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.617 1.098 -0.951 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -6.456 0.087 -1.461 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -6.114 -1.248 -1.326 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -3.590 1.742 0.203 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -2.466 1.351 0.813 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -4.935 -1.576 -0.671 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -2.079 0.094 1.017 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -6.096 2.500 -1.169 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -7.162 2.735 -1.729 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -5.318 3.529 -0.731 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -5.626 4.478 -0.883 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -4.429 3.352 -0.272 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 3 21 TORSDOF 7