REMARK Name = BDB055982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.484 1.657 -0.364 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.504 3.086 -0.279 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 1.280 3.352 0.241 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.855 1.228 -0.989 0.00 0.00 +0.045 C BRANCH 4 5 ATOM 5 C LIG 1 -2.070 1.351 -0.040 0.00 0.00 +0.077 C BRANCH 5 6 ATOM 6 C LIG 1 -3.282 0.641 -0.655 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.323 0.446 0.231 0.00 0.00 -0.312 N ATOM 8 H LIG 1 -4.133 0.588 1.214 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -3.327 0.282 -1.827 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.518 -0.295 -0.149 0.00 0.00 +0.079 C ATOM 11 C LIG 1 -6.729 0.065 0.745 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -7.977 -0.629 0.167 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -7.779 -2.156 0.164 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -6.547 -2.513 -0.688 0.00 0.00 +0.040 C ATOM 15 C LIG 1 -7.548 -2.643 1.605 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -6.304 -1.961 2.195 0.00 0.00 -0.008 C ATOM 17 C LIG 1 -5.079 -2.308 1.331 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.517 -0.438 2.187 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -5.292 -1.826 -0.118 0.00 0.00 +0.012 C BRANCH 13 20 ATOM 20 O LIG 1 -8.922 -2.792 -0.386 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -9.690 -2.568 0.167 0.00 0.00 +0.210 HD ENDBRANCH 13 20 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 22 C LIG 1 -2.762 3.725 -0.774 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -2.442 2.785 0.382 0.00 0.00 +0.009 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 1.702 1.149 -1.202 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 N LIG 1 1.783 1.834 -2.509 0.00 0.00 -0.324 NA ATOM 26 H LIG 1 1.752 2.841 -2.336 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 0.936 1.639 -3.042 0.00 0.00 +0.119 HD ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 3.035 1.322 -0.395 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 N LIG 1 4.283 0.978 -1.099 0.00 0.00 -0.286 NA ATOM 30 C LIG 1 5.553 1.456 -0.478 0.00 0.00 +0.033 C ATOM 31 C LIG 1 5.936 2.754 -1.216 0.00 0.00 +0.029 C ATOM 32 C LIG 1 5.455 1.775 1.034 0.00 0.00 +0.029 C ATOM 33 C LIG 1 6.718 0.427 -0.669 0.00 0.00 +0.135 C ATOM 34 N LIG 1 6.329 -0.904 -0.208 0.00 0.00 -0.267 N ATOM 35 C LIG 1 5.027 -1.327 -0.511 0.00 0.00 +0.234 C ATOM 36 O LIG 1 4.450 -2.283 0.003 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 4.343 -0.429 -1.545 0.00 0.00 +0.181 C BRANCH 34 38 ATOM 38 C LIG 1 7.220 -1.703 0.565 0.00 0.00 +0.055 A ATOM 39 C LIG 1 7.448 -3.068 0.297 0.00 0.00 +0.062 A ATOM 40 CL LIG 1 6.855 -3.861 -1.127 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 8.303 -3.819 1.115 0.00 0.00 +0.022 A ATOM 42 C LIG 1 8.952 -3.222 2.194 0.00 0.00 +0.002 A ATOM 43 C LIG 1 8.760 -1.869 2.451 0.00 0.00 +0.002 A ATOM 44 C LIG 1 7.906 -1.115 1.640 0.00 0.00 +0.025 A ENDBRANCH 34 38 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 12