REMARK Name = BDB042030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.241 0.569 2.060 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -3.044 -0.161 1.411 0.00 0.00 +0.033 C ATOM 3 N LIG 1 -3.175 -0.578 -0.007 0.00 0.00 -0.283 NA ATOM 4 C LIG 1 -1.982 -0.373 -0.846 0.00 0.00 +0.105 C ATOM 5 C LIG 1 -0.649 -0.588 -0.115 0.00 0.00 +0.123 C ATOM 6 N LIG 1 -0.539 0.215 1.104 0.00 0.00 -0.295 N ATOM 7 C LIG 1 0.656 0.702 1.620 0.00 0.00 +0.247 C ATOM 8 O LIG 1 0.721 1.613 2.441 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.790 0.756 1.637 0.00 0.00 +0.130 C ATOM 10 C LIG 1 -2.836 -1.456 2.242 0.00 0.00 +0.029 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 1.932 0.104 1.167 0.00 0.00 +0.040 A ATOM 12 C LIG 1 2.950 0.965 0.724 0.00 0.00 +0.019 A ATOM 13 C LIG 1 4.154 0.404 0.332 0.00 0.00 -0.014 A ATOM 14 C LIG 1 5.391 1.069 -0.175 0.00 0.00 +0.144 C ATOM 15 N LIG 1 6.267 -0.066 -0.437 0.00 0.00 -0.282 N ATOM 16 C LIG 1 5.698 -1.275 -0.066 0.00 0.00 +0.251 C ATOM 17 O LIG 1 6.224 -2.370 -0.082 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 4.340 -0.979 0.393 0.00 0.00 +0.077 A ATOM 19 C LIG 1 3.357 -1.829 0.852 0.00 0.00 +0.137 A ATOM 20 F LIG 1 3.548 -3.151 0.928 0.00 0.00 -0.205 F ATOM 21 C LIG 1 2.139 -1.286 1.252 0.00 0.00 +0.052 A BRANCH 15 22 ATOM 22 C LIG 1 7.683 0.058 -0.775 0.00 0.00 +0.163 C ATOM 23 C LIG 1 8.012 1.178 -1.776 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.189 1.705 -2.520 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 9.334 1.559 -1.832 0.00 0.00 -0.255 N ATOM 26 H LIG 1 9.546 2.298 -2.489 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 10.314 1.295 -0.909 0.00 0.00 +0.219 C ATOM 28 O LIG 1 11.393 1.879 -0.951 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 10.005 0.235 0.120 0.00 0.00 +0.098 C ATOM 30 C LIG 1 8.530 0.238 0.486 0.00 0.00 +0.041 C ENDBRANCH 15 22 ENDBRANCH 7 11 BRANCH 3 31 ATOM 31 C LIG 1 -4.437 -0.563 -0.780 0.00 0.00 +0.118 C BRANCH 31 32 ATOM 32 C LIG 1 -4.813 0.730 -1.528 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -4.355 2.008 -1.180 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -4.741 3.139 -1.906 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.593 3.015 -3.000 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.056 1.759 -3.372 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.669 0.630 -2.647 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -5.605 -1.307 -0.120 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -6.800 -0.669 0.257 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -7.848 -1.392 0.833 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.722 -2.763 1.039 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.549 -3.415 0.671 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.501 -2.694 0.094 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 3 31 TORSDOF 5