REMARK Name = BDB030496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.590 0.334 -0.174 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.439 -0.586 -0.373 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.163 -1.744 -0.997 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.711 -0.283 0.110 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.915 0.884 0.763 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.865 1.703 0.921 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.384 1.482 0.490 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.890 0.002 -0.624 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.802 -0.384 -1.564 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.886 1.074 -0.563 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.629 0.897 0.804 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.769 0.010 1.611 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.377 -0.233 1.005 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.603 1.087 0.802 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.535 2.306 0.922 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.901 2.064 0.271 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 3.636 -1.094 1.872 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 2.757 -1.200 1.472 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 7.283 0.138 -0.293 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 9.238 1.583 -0.070 0.00 0.00 -0.328 N ATOM 21 H LIG 1 8.909 1.724 0.879 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 9.903 2.238 -0.454 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 8.384 0.971 -0.947 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.531 1.069 -2.160 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -2.833 -1.142 -0.087 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -2.804 -2.329 -0.912 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -2.626 -2.023 -2.428 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -3.587 -3.203 -2.693 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -4.200 -2.893 -1.313 0.00 0.00 +0.022 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 -3.711 -1.163 1.101 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -5.075 -0.540 0.856 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -5.248 0.579 0.030 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.514 1.140 -0.159 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -7.636 0.606 0.487 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -7.464 -0.495 1.335 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -6.196 -1.055 1.523 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -8.998 1.208 0.258 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -9.048 2.533 0.572 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.986 0.617 0.986 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -9.392 1.119 -1.045 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 4 25 TORSDOF 11