REMARK Name = BDB021809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.938 1.400 0.765 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.648 0.568 0.205 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.136 -0.666 -0.234 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -3.996 0.738 -0.031 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -4.523 -0.116 -0.137 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -4.758 1.909 0.156 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -6.154 1.780 0.094 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -6.998 2.893 0.259 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -6.421 4.151 0.467 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -5.037 4.275 0.518 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -4.498 5.486 0.711 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.204 3.171 0.364 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -8.494 2.737 0.172 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -8.933 1.554 0.684 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.177 3.708 0.839 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.941 2.777 -1.112 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 -0.699 -0.913 0.030 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -0.353 -2.388 0.282 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.145 -2.553 0.541 0.00 0.00 +0.086 C ATOM 20 N LIG 1 1.923 -2.009 -0.574 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 1.669 -0.580 -0.773 0.00 0.00 +0.086 C ATOM 22 C LIG 1 0.192 -0.331 -1.076 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 3.362 -2.328 -0.502 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 4.136 -1.808 0.696 0.00 0.00 +0.008 A ATOM 25 C LIG 1 4.816 -0.577 0.671 0.00 0.00 +0.125 A ATOM 26 C LIG 1 5.544 -0.157 1.791 0.00 0.00 +0.046 A ATOM 27 C LIG 1 5.574 -0.935 2.949 0.00 0.00 +0.004 A ATOM 28 C LIG 1 4.894 -2.148 2.990 0.00 0.00 +0.001 A ATOM 29 C LIG 1 4.187 -2.584 1.870 0.00 0.00 +0.008 A BRANCH 25 30 ATOM 30 O LIG 1 4.788 0.128 -0.505 0.00 0.00 -0.487 OA BRANCH 30 31 ATOM 31 C LIG 1 4.760 1.556 -0.394 0.00 0.00 +0.264 C BRANCH 31 32 ATOM 32 C LIG 1 6.116 2.190 -0.611 0.00 0.00 -0.010 A ATOM 33 C LIG 1 7.078 1.596 -1.441 0.00 0.00 +0.007 A ATOM 34 C LIG 1 8.313 2.211 -1.650 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.597 3.432 -1.042 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.645 4.042 -0.228 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.409 3.427 -0.017 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 38 ATOM 38 C LIG 1 -2.775 -1.417 -1.324 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -3.926 -2.305 -0.897 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -4.897 -2.660 -1.847 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -5.973 -3.477 -1.497 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.089 -3.958 -0.195 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.126 -3.626 0.755 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.048 -2.810 0.405 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 10