REMARK Name = BDB009557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.360 0.175 0.988 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.258 -0.121 -0.149 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.797 1.226 -0.723 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.590 2.012 0.331 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.037 1.843 1.752 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.604 1.303 1.780 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.261 1.811 2.491 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.302 -1.193 0.161 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.673 -1.551 1.468 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -3.631 -2.543 1.706 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.223 -3.206 0.637 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -5.400 -4.425 0.928 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.856 -2.893 -0.667 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.898 -1.902 -0.900 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.440 1.135 -2.100 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -1.608 1.114 -3.235 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.151 1.016 -4.518 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -1.107 0.989 -5.885 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.527 0.934 -4.696 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.365 0.949 -3.583 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.827 1.048 -2.296 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 0.995 -0.430 1.047 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 1.069 -2.675 -0.315 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.020 -1.978 1.037 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 1.970 0.238 0.054 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.287 -0.285 0.234 0.00 0.00 -0.377 OA BRANCH 26 27 ATOM 27 C LIG 1 4.216 0.300 -0.682 0.00 0.00 +0.176 C BRANCH 27 28 ATOM 28 C LIG 1 5.585 -0.269 -0.393 0.00 0.00 +0.070 C ATOM 29 C LIG 1 5.827 -1.735 -0.732 0.00 0.00 +0.019 C ATOM 30 C LIG 1 6.450 -0.671 -1.583 0.00 0.00 +0.019 C BRANCH 28 31 ATOM 31 C LIG 1 6.284 0.297 0.800 0.00 0.00 +0.219 C ATOM 32 O LIG 1 7.109 1.193 0.699 0.00 0.00 -0.275 OA ATOM 33 N LIG 1 5.902 -0.239 1.991 0.00 0.00 -0.329 N ATOM 34 H LIG 1 5.038 -0.766 2.036 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 6.218 0.234 2.826 0.00 0.00 +0.145 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -2.148 3.157 2.540 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 -2.037 2.919 4.023 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -2.280 1.883 4.620 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.688 4.034 4.691 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -1.626 3.743 5.625 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12