REMARK Name = BDB006273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.399 -0.661 -0.054 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.636 0.497 0.207 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.527 0.307 -0.514 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.834 0.919 -0.853 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.441 -0.110 -1.758 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.596 -1.254 -1.889 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.776 -2.280 -2.526 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.423 -0.938 -1.105 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.705 -1.565 -0.815 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.669 0.059 -2.404 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.377 1.336 -2.311 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.565 1.544 -2.901 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -6.376 3.056 -2.782 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.202 0.452 -3.693 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -7.283 0.566 -4.259 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -5.477 -0.714 -3.751 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -5.896 -1.466 -4.287 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.263 -0.907 -3.135 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.574 1.115 0.458 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -2.762 2.420 0.953 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.441 2.639 2.154 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.941 1.558 2.875 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.774 1.830 4.355 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.769 0.260 2.405 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.090 0.038 1.203 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.380 -1.454 0.619 0.00 0.00 +0.218 A ATOM 27 N LIG 1 4.497 -2.417 0.901 0.00 0.00 -0.178 NA ATOM 28 C LIG 1 3.191 -2.147 0.683 0.00 0.00 +0.245 A ATOM 29 C LIG 1 2.749 -0.930 0.215 0.00 0.00 +0.145 A ATOM 30 C LIG 1 3.732 -0.019 -0.076 0.00 0.00 +0.147 A ATOM 31 N LIG 1 5.043 -0.254 0.126 0.00 0.00 -0.221 NA BRANCH 26 33 ATOM 32 C LIG 1 7.649 -1.175 -0.054 0.00 0.00 +0.128 C ATOM 33 N LIG 1 6.707 -1.764 0.871 0.00 0.00 -0.316 N ATOM 34 H LIG 1 6.750 -2.775 0.948 0.00 0.00 +0.149 HD ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 2.259 -3.088 1.069 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 2.814 -4.374 1.317 0.00 0.00 +0.279 C ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 0.945 1.617 1.174 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.514 2.852 0.481 0.00 0.00 +0.014 C ATOM 39 C LIG 1 1.753 1.218 2.405 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6