REMARK Name = BDB044753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.556 -1.911 0.224 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -2.059 -1.037 -0.749 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.686 -0.806 -0.849 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.214 -1.443 0.008 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.278 -2.315 0.978 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.653 -2.550 1.083 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.044 -2.133 0.366 0.00 0.00 +0.068 C BRANCH 7 8 ATOM 8 CA LIG 1 -4.745 -0.978 1.101 0.00 0.00 +0.184 C BRANCH 8 9 ATOM 9 N LIG 1 -6.204 -1.067 0.915 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -6.660 -1.659 1.617 0.00 0.00 +0.147 HD BRANCH 9 12 ATOM 11 C LIG 1 -8.356 -1.368 -0.188 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -6.957 -0.786 -0.217 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -6.488 -0.081 -1.265 0.00 0.00 +0.069 C BRANCH 13 14 ATOM 14 C LIG 1 -7.241 0.269 -2.495 0.00 0.00 +0.187 C ATOM 15 O LIG 1 -6.795 -0.073 -3.586 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.483 1.086 -2.398 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -8.780 1.871 -1.276 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -9.957 2.623 -1.240 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -10.834 2.603 -2.324 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.536 1.837 -3.450 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -9.362 1.083 -3.489 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 12 ENDBRANCH 8 9 BRANCH 8 22 ATOM 22 C LIG 1 -4.434 -1.073 2.608 0.00 0.00 +0.326 C ATOM 23 O LIG 1 -5.153 -1.652 3.415 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 OXT LIG 1 -3.279 -0.473 2.985 0.00 0.00 -0.479 OA ATOM 25 HXT LIG 1 -2.760 -0.089 2.250 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 8 22 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 O LIG 1 1.522 -1.116 -0.203 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 2.541 -1.831 0.504 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 C LIG 1 2.872 -1.157 1.839 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 O LIG 1 3.499 0.114 1.646 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 4.854 0.169 1.483 0.00 0.00 +0.121 A ATOM 31 C LIG 1 5.367 1.463 1.351 0.00 0.00 +0.048 A ATOM 32 C LIG 1 6.737 1.675 1.178 0.00 0.00 +0.033 A ATOM 33 C LIG 1 7.620 0.592 1.120 0.00 0.00 +0.086 A ATOM 34 C LIG 1 7.104 -0.700 1.261 0.00 0.00 +0.033 A ATOM 35 C LIG 1 5.731 -0.914 1.436 0.00 0.00 +0.048 A BRANCH 33 36 ATOM 36 N LIG 1 9.009 0.763 0.980 0.00 0.00 -0.149 NA ATOM 37 N LIG 1 9.277 1.367 -0.082 0.00 0.00 -0.149 NA BRANCH 37 38 ATOM 38 C LIG 1 10.668 1.525 -0.226 0.00 0.00 +0.086 A ATOM 39 C LIG 1 11.303 0.984 -1.351 0.00 0.00 +0.031 A ATOM 40 C LIG 1 12.679 1.146 -1.539 0.00 0.00 +0.022 A ATOM 41 C LIG 1 13.425 1.861 -0.604 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 15.118 2.061 -0.833 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 12.807 2.417 0.514 0.00 0.00 +0.022 A ATOM 44 C LIG 1 11.431 2.253 0.698 0.00 0.00 +0.031 A ENDBRANCH 37 38 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 15