REMARK Name = BDB012699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.083 -0.499 -0.388 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.932 -1.838 -0.865 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -0.603 -1.935 -1.276 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -0.057 -3.113 -1.808 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.904 -4.218 -1.923 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -2.232 -4.138 -1.520 0.00 0.00 +0.124 A ATOM 7 F LIG 1 -3.017 -5.216 -1.643 0.00 0.00 -0.205 F ATOM 8 N LIG 1 -0.070 -0.696 -1.026 0.00 0.00 -0.262 N ATOM 9 C LIG 1 -2.769 -2.965 -0.990 0.00 0.00 +0.051 A ATOM 10 N LIG 1 -0.937 0.177 -0.485 0.00 0.00 -0.155 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -3.259 -0.045 0.109 0.00 0.00 -0.296 N ATOM 12 H LIG 1 -4.051 -0.694 0.093 0.00 0.00 +0.154 HD BRANCH 11 14 ATOM 13 C LIG 1 -4.886 1.452 1.182 0.00 0.00 +0.083 A ATOM 14 C LIG 1 -3.667 1.250 0.504 0.00 0.00 +0.065 A ATOM 15 C LIG 1 -2.896 2.396 0.330 0.00 0.00 +0.134 A ATOM 16 N LIG 1 -3.263 3.651 0.710 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -4.463 3.793 1.298 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -5.307 2.734 1.559 0.00 0.00 +0.036 A BRANCH 13 20 ATOM 19 O LIG 1 -5.874 -0.651 0.706 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 -5.756 0.290 1.474 0.00 0.00 +0.339 C BRANCH 20 21 ATOM 21 O LIG 1 -6.349 0.340 2.684 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 -5.996 1.020 3.289 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 8 23 ATOM 23 C LIG 1 1.295 -0.263 -1.274 0.00 0.00 +0.144 C BRANCH 23 24 ATOM 24 C LIG 1 2.188 -0.478 -0.051 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 3.671 -0.148 -0.311 0.00 0.00 +0.005 C ATOM 26 C LIG 1 3.861 1.322 -0.737 0.00 0.00 +0.084 C ATOM 27 N LIG 1 5.263 1.721 -0.653 0.00 0.00 -0.316 NA ATOM 28 H LIG 1 5.825 1.078 -1.212 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 5.753 1.699 0.730 0.00 0.00 +0.081 C ATOM 30 C LIG 1 4.985 0.757 1.662 0.00 0.00 +0.015 C ATOM 31 C LIG 1 4.529 -0.497 0.925 0.00 0.00 +0.006 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 7