REMARK Name = BDB019276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.146 -1.390 1.373 0.00 0.00 -0.280 NA ATOM 2 C LIG 1 -2.085 -0.378 0.798 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -3.151 -0.988 -0.082 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -4.412 -0.647 0.412 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.583 -1.054 -0.192 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.463 -1.838 -1.340 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.203 -2.197 -1.851 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.886 -2.381 -2.143 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.291 0.120 1.562 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -5.056 0.479 2.115 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.031 -1.772 -1.218 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.957 0.332 1.896 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.564 0.943 2.878 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.139 0.607 0.072 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.005 0.750 1.081 0.00 0.00 +0.084 C ATOM 16 C LIG 1 1.345 0.855 0.475 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.015 1.769 -0.174 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.238 1.169 -0.429 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.292 -0.129 0.089 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.411 -0.956 -0.025 0.00 0.00 +0.032 A ATOM 21 C LIG 1 5.538 -0.438 -0.696 0.00 0.00 -0.034 A ATOM 22 C LIG 1 6.758 -1.316 -0.799 0.00 0.00 +0.044 C ATOM 23 C LIG 1 5.491 0.861 -1.252 0.00 0.00 +0.064 A ATOM 24 C LIG 1 4.352 1.677 -1.105 0.00 0.00 +0.045 A ATOM 25 N LIG 1 2.074 -0.276 0.653 0.00 0.00 -0.326 N ATOM 26 C LIG 1 1.378 -1.322 1.364 0.00 0.00 +0.143 C ATOM 27 C LIG 1 0.053 -0.639 1.805 0.00 0.00 +0.089 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -1.765 1.895 -0.440 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.201 1.956 -1.774 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.043 0.881 -2.563 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.800 3.105 -2.294 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -3.338 3.151 -3.929 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.974 4.225 -1.486 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.549 4.187 -0.159 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.951 3.033 0.360 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 1 37 ATOM 36 C LIG 1 -0.804 -3.419 2.765 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -1.720 -2.252 2.412 0.00 0.00 +0.083 C ENDBRANCH 1 37 BRANCH 23 38 ATOM 38 C LIG 1 6.613 1.475 -2.001 0.00 0.00 +0.337 C ATOM 39 O LIG 1 6.927 2.650 -1.976 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 7.235 0.605 -2.814 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 7.896 1.156 -3.282 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 23 38 TORSDOF 4