REMARK Name = BDB049162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.230 -1.169 0.500 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.733 -2.497 -0.050 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.924 -3.210 0.352 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -2.020 -4.356 -0.435 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -3.071 -5.276 -0.323 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.055 -5.016 0.633 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.993 -3.889 1.446 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -5.368 -6.117 0.808 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.928 -4.364 -1.262 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.719 -5.092 -1.933 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.934 -2.983 1.314 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.108 -3.284 -1.024 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 1.134 -3.157 -1.736 0.00 0.00 +0.354 C ATOM 14 O LIG 1 1.521 -3.860 -2.656 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.903 -2.158 -1.263 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 2.712 -2.216 -1.814 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 N LIG 1 1.892 -1.008 1.944 0.00 0.00 -0.195 N ATOM 18 C LIG 1 0.568 -1.380 1.751 0.00 0.00 +0.178 A ATOM 19 N LIG 1 0.180 -2.062 2.817 0.00 0.00 -0.111 NA ATOM 20 N LIG 1 1.284 -2.228 3.599 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 2.339 -1.650 3.053 0.00 0.00 -0.039 NA BRANCH 17 25 ATOM 22 C LIG 1 4.527 1.642 -0.076 0.00 0.00 -0.045 A ATOM 23 C LIG 1 3.139 1.790 -0.205 0.00 0.00 +0.006 A ATOM 24 C LIG 1 2.256 0.929 0.458 0.00 0.00 +0.028 A ATOM 25 C LIG 1 2.750 -0.111 1.253 0.00 0.00 +0.069 A ATOM 26 C LIG 1 4.137 -0.241 1.414 0.00 0.00 +0.028 A ATOM 27 C LIG 1 5.014 0.620 0.748 0.00 0.00 +0.006 A BRANCH 22 29 ATOM 28 C LIG 1 6.285 3.432 0.176 0.00 0.00 +0.012 C ATOM 29 C LIG 1 5.460 2.594 -0.804 0.00 0.00 +0.013 C ATOM 30 C LIG 1 6.369 1.851 -1.786 0.00 0.00 +0.012 C ENDBRANCH 22 29 ENDBRANCH 17 25 ENDBRANCH 1 18 BRANCH 1 31 ATOM 31 N LIG 1 -1.357 -0.250 0.749 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -1.059 0.498 1.369 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -1.921 0.309 -0.482 0.00 0.00 +0.085 C BRANCH 33 34 ATOM 34 C LIG 1 -3.120 1.228 -0.178 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -3.783 1.693 -1.482 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -5.063 2.492 -1.221 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.051 3.252 0.105 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.641 3.657 0.508 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.725 2.443 0.688 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 9