REMARK Name = BDB050632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.918 2.305 0.080 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -1.153 1.454 0.577 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.397 2.611 -0.173 0.00 0.00 +0.247 C ATOM 4 O LIG 1 0.753 3.686 -0.644 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.413 1.569 0.147 0.00 0.00 +0.072 A ATOM 6 C LIG 1 1.084 0.262 0.497 0.00 0.00 +0.136 A ATOM 7 F LIG 1 -0.195 -0.145 0.559 0.00 0.00 -0.205 F ATOM 8 C LIG 1 2.077 -0.680 0.780 0.00 0.00 +0.043 A ATOM 9 C LIG 1 3.443 -0.354 0.704 0.00 0.00 -0.038 A ATOM 10 C LIG 1 3.764 0.963 0.339 0.00 0.00 +0.005 A ATOM 11 C LIG 1 2.766 1.910 0.066 0.00 0.00 +0.016 A BRANCH 9 12 ATOM 12 C LIG 1 4.510 -1.417 1.016 0.00 0.00 -0.003 C ATOM 13 C LIG 1 5.975 -0.912 0.843 0.00 0.00 +0.015 C ATOM 14 C LIG 1 6.997 -2.014 1.171 0.00 0.00 -0.010 C ATOM 15 C LIG 1 6.801 -2.465 2.626 0.00 0.00 +0.007 C ATOM 16 C LIG 1 5.378 -3.008 2.816 0.00 0.00 -0.010 C ATOM 17 C LIG 1 5.155 -4.197 1.867 0.00 0.00 +0.007 C ATOM 18 C LIG 1 5.352 -3.753 0.408 0.00 0.00 -0.010 C ATOM 19 C LIG 1 6.776 -3.207 0.231 0.00 0.00 +0.007 C ATOM 20 C LIG 1 4.360 -1.901 2.489 0.00 0.00 +0.015 C ATOM 21 C LIG 1 4.336 -2.646 0.074 0.00 0.00 +0.015 C ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.001 3.221 -0.220 0.00 0.00 +0.143 C BRANCH 22 24 ATOM 23 C LIG 1 -4.512 2.800 -0.153 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -3.241 2.468 -0.637 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -3.135 1.415 -1.565 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -4.251 0.654 -1.938 0.00 0.00 -0.011 A ATOM 27 C LIG 1 -5.492 0.985 -1.395 0.00 0.00 +0.130 A ATOM 28 F LIG 1 -6.572 0.258 -1.714 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -5.632 2.050 -0.514 0.00 0.00 +0.084 A BRANCH 23 30 ATOM 30 O LIG 1 -4.646 3.813 0.759 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.258 4.964 0.166 0.00 0.00 +0.229 C BRANCH 31 33 ATOM 32 C LIG 1 -6.282 5.696 2.361 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -5.348 6.067 1.218 0.00 0.00 +0.038 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 23 30 BRANCH 26 34 ATOM 34 C LIG 1 -4.088 -0.542 -2.846 0.00 0.00 +0.052 C BRANCH 34 35 ATOM 35 C LIG 1 -4.040 -1.871 -2.072 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 C LIG 1 -2.846 -1.979 -1.148 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -2.861 -2.464 -0.027 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.691 -1.518 -1.663 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -1.057 -1.623 -0.920 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 C LIG 1 -4.129 -3.110 -2.979 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -3.091 -3.184 -4.091 0.00 0.00 +0.004 C ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 26 34 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 12