REMARK Name = BDB030512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.253 1.514 -0.525 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.897 0.910 -0.015 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.775 -0.244 0.665 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.123 1.555 -0.173 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.161 2.751 -0.802 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.012 3.251 -1.274 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.197 2.688 -1.173 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.486 0.829 -0.400 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.553 0.489 0.556 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.663 1.598 -0.813 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.008 -1.085 -0.816 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.258 -1.026 0.448 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.408 0.268 0.518 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.925 0.722 -0.873 0.00 0.00 +0.037 C ATOM 15 C LIG 1 3.765 -0.490 -1.798 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.096 -1.244 -1.962 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 5.158 1.343 1.096 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 5.528 1.031 1.940 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 7.029 -2.159 -0.810 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 8.558 -0.437 0.005 0.00 0.00 -0.328 N ATOM 21 H LIG 1 7.838 0.204 -0.317 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 9.258 -0.101 0.650 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 8.223 -1.762 0.064 0.00 0.00 +0.225 C ATOM 24 O LIG 1 8.869 -2.558 0.737 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 -3.363 1.042 0.292 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -4.148 1.976 1.145 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.794 3.220 0.589 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -5.649 2.086 1.057 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -3.388 -0.376 0.684 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -4.770 -0.976 0.619 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -5.423 -1.120 -0.600 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -6.653 -1.667 -0.745 0.00 0.00 -0.254 NA ATOM 33 C LIG 1 -7.286 -2.092 0.382 0.00 0.00 +0.106 A ATOM 34 C LIG 1 -6.706 -1.984 1.645 0.00 0.00 +0.029 A ATOM 35 C LIG 1 -5.436 -1.423 1.762 0.00 0.00 +0.008 A BRANCH 33 36 ATOM 36 C LIG 1 -8.664 -2.702 0.250 0.00 0.00 +0.390 C ATOM 37 F LIG 1 -9.604 -2.045 0.992 0.00 0.00 -0.202 F ATOM 38 F LIG 1 -8.707 -3.998 0.678 0.00 0.00 -0.202 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11