REMARK Name = BDB023701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.068 2.436 -1.947 0.00 0.00 +0.109 C ATOM 2 N LIG 1 1.215 2.462 -1.444 0.00 0.00 -0.316 N ATOM 3 H LIG 1 1.302 2.390 -0.432 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 2.029 1.541 -2.254 0.00 0.00 +0.134 C ATOM 5 C LIG 1 3.091 2.381 -2.974 0.00 0.00 +0.047 C ATOM 6 C LIG 1 0.964 1.096 -3.299 0.00 0.00 +0.265 C ATOM 7 O LIG 1 1.161 0.335 -4.236 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 -0.255 1.702 -3.014 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.115 1.455 0.202 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.264 2.276 -0.898 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.208 3.207 -1.277 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -1.870 4.199 -2.234 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -3.037 3.419 -2.836 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -3.452 2.448 -1.730 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -1.044 1.442 0.818 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -2.639 2.726 -4.013 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -1.859 2.167 -3.808 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.327 0.608 0.639 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -1.183 -3.979 1.447 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -2.003 -2.748 1.458 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -3.011 -2.610 2.326 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -3.555 -1.366 2.075 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -2.865 -0.749 1.078 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -1.887 -1.610 0.631 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -4.174 1.431 1.647 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -5.611 0.910 1.763 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.544 1.584 3.037 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 2.552 0.366 -1.430 0.00 0.00 -0.016 A ATOM 29 C LIG 1 1.740 -0.260 -0.467 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.197 -1.347 0.286 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.483 -1.860 0.094 0.00 0.00 -0.016 A ATOM 32 C LIG 1 4.295 -1.257 -0.875 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.838 -0.165 -1.624 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 3.963 -3.008 0.869 0.00 0.00 +0.003 A ATOM 35 C LIG 1 4.385 -2.913 2.206 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.380 -1.603 2.943 0.00 0.00 +0.066 C ATOM 37 N LIG 1 4.826 -3.983 2.921 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 4.859 -5.182 2.301 0.00 0.00 +0.111 A ATOM 39 C LIG 1 4.471 -5.378 0.989 0.00 0.00 +0.020 A ATOM 40 C LIG 1 4.018 -4.276 0.270 0.00 0.00 +0.012 A ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7