REMARK Name = BDB022281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.055 -1.539 0.519 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -1.233 -1.733 -0.372 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.279 -2.824 -1.259 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.388 -2.966 -2.107 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.449 -2.057 -2.063 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.447 -0.992 -1.161 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -0.217 -3.776 -1.262 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.258 -4.918 -2.160 0.00 0.00 +0.152 C ATOM 9 C LIG 1 0.851 -3.673 -0.387 0.00 0.00 +0.253 A ATOM 10 O LIG 1 1.771 -4.486 -0.313 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.332 -0.846 -0.328 0.00 0.00 +0.035 A ATOM 12 C LIG 1 0.888 -2.491 0.499 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.027 -0.367 1.281 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -0.199 0.430 0.665 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 0.997 -0.880 3.490 0.00 0.00 +0.036 C ATOM 16 C LIG 1 0.990 0.047 2.276 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 2.358 0.316 1.649 0.00 0.00 +0.149 A ATOM 18 N LIG 1 2.420 1.296 0.722 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 3.622 1.499 0.139 0.00 0.00 +0.118 A ATOM 20 C LIG 1 4.775 0.790 0.427 0.00 0.00 -0.008 A ATOM 21 C LIG 1 4.582 -0.187 1.389 0.00 0.00 +0.118 A ATOM 22 N LIG 1 3.411 -0.442 2.013 0.00 0.00 -0.238 NA BRANCH 20 23 ATOM 23 C LIG 1 6.090 1.027 -0.262 0.00 0.00 +0.022 C ATOM 24 C LIG 1 6.708 2.406 -0.267 0.00 0.00 +0.009 C ATOM 25 C LIG 1 7.332 1.316 0.550 0.00 0.00 +0.009 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 26 ATOM 26 N LIG 1 -4.532 -0.094 -1.171 0.00 0.00 -0.313 N ATOM 27 H LIG 1 -5.401 -0.543 -1.458 0.00 0.00 +0.152 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.647 1.245 -0.733 0.00 0.00 +0.054 A ATOM 29 C LIG 1 -5.856 1.744 -0.213 0.00 0.00 +0.110 A ATOM 30 C LIG 1 -5.883 3.056 0.241 0.00 0.00 +0.149 A ATOM 31 CL LIG 1 -7.295 3.795 0.898 0.00 0.00 -0.061 Cl ATOM 32 N LIG 1 -4.827 3.895 0.224 0.00 0.00 -0.227 NA ATOM 33 CA LIG 1 -3.672 3.403 -0.278 0.00 0.00 +0.151 A ATOM 34 C LIG 1 -3.542 2.106 -0.758 0.00 0.00 +0.059 A BRANCH 29 35 ATOM 35 C LIG 1 -7.026 0.925 -0.154 0.00 0.00 +0.104 C ATOM 36 N LIG 1 -7.950 0.224 -0.149 0.00 0.00 -0.191 NA ENDBRANCH 29 35 BRANCH 33 37 ATOM 37 C LIG 1 -2.480 4.301 -0.312 0.00 0.00 +0.355 C ATOM 38 O LIG 1 -1.373 3.987 -0.714 0.00 0.00 -0.243 OA BRANCH 37 39 ATOM 39 OXT LIG 1 -2.732 5.537 0.156 0.00 0.00 -0.476 OA ATOM 40 HXT LIG 1 -1.883 6.017 0.084 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 9