REMARK Name = BDB050622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.253 -2.788 1.212 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -1.219 -2.546 0.232 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.291 -2.306 2.071 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -0.366 -2.402 3.291 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.865 -1.603 1.447 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.304 -1.887 0.152 0.00 0.00 +0.013 A ATOM 7 C LIG 1 2.395 -1.195 -0.392 0.00 0.00 +0.005 A ATOM 8 C LIG 1 3.080 -0.211 0.341 0.00 0.00 -0.041 A ATOM 9 C LIG 1 2.631 0.044 1.651 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.543 -0.643 2.199 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 4.276 0.571 -0.230 0.00 0.00 -0.003 C ATOM 12 C LIG 1 4.649 0.175 -1.693 0.00 0.00 +0.015 C ATOM 13 C LIG 1 5.848 0.986 -2.212 0.00 0.00 -0.010 C ATOM 14 C LIG 1 7.062 0.727 -1.308 0.00 0.00 +0.007 C ATOM 15 C LIG 1 6.738 1.147 0.132 0.00 0.00 -0.010 C ATOM 16 C LIG 1 6.380 2.642 0.158 0.00 0.00 +0.007 C ATOM 17 C LIG 1 5.166 2.910 -0.746 0.00 0.00 -0.010 C ATOM 18 C LIG 1 5.497 2.481 -2.183 0.00 0.00 +0.007 C ATOM 19 C LIG 1 5.540 0.329 0.646 0.00 0.00 +0.015 C ATOM 20 C LIG 1 3.963 2.097 -0.235 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 -2.457 -3.442 1.690 0.00 0.00 +0.143 C BRANCH 21 27 ATOM 22 C LIG 1 -4.869 -0.521 1.155 0.00 0.00 -0.011 A ATOM 23 C LIG 1 -5.994 -1.200 0.690 0.00 0.00 +0.130 A ATOM 24 F LIG 1 -7.087 -0.507 0.341 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -6.008 -2.585 0.553 0.00 0.00 +0.084 A ATOM 26 C LIG 1 -4.870 -3.330 0.875 0.00 0.00 +0.127 A ATOM 27 C LIG 1 -3.707 -2.669 1.319 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.732 -1.268 1.480 0.00 0.00 +0.015 A BRANCH 26 29 ATOM 29 O LIG 1 -4.790 -4.695 0.777 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 -5.982 -5.407 0.471 0.00 0.00 +0.277 C ENDBRANCH 26 29 BRANCH 22 31 ATOM 31 C LIG 1 -4.861 0.984 1.273 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 -4.748 1.689 -0.090 0.00 0.00 +0.102 C BRANCH 32 34 ATOM 33 C LIG 1 -5.050 3.931 -1.267 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -4.968 3.205 0.071 0.00 0.00 +0.011 C ENDBRANCH 32 34 BRANCH 32 35 ATOM 35 C LIG 1 -3.373 1.413 -0.679 0.00 0.00 +0.308 C ATOM 36 O LIG 1 -2.351 2.006 -0.366 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.367 0.411 -1.589 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 -4.236 -0.018 -1.712 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 10