REMARK Name = BDB010242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.906 -0.990 -0.052 0.00 0.00 +0.207 A ATOM 2 N LIG 1 0.662 -0.698 -0.583 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.278 -1.384 0.155 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.450 -1.909 1.210 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.088 -2.596 2.228 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.419 -2.702 2.127 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.204 -2.245 1.123 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.653 -1.576 0.093 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.784 -1.670 1.066 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.089 -0.152 0.245 0.00 0.00 +0.222 C ATOM 11 N LIG 1 3.114 -0.625 -0.644 0.00 0.00 -0.245 N ATOM 12 C LIG 1 3.444 -1.092 -1.986 0.00 0.00 +0.141 C ATOM 13 O LIG 1 3.817 0.409 1.308 0.00 0.00 -0.275 OA BRANCH 10 14 ATOM 14 C LIG 1 5.538 -0.257 -0.231 0.00 0.00 +0.099 C BRANCH 14 16 ATOM 15 C LIG 1 6.641 -1.036 1.915 0.00 0.00 +0.008 C ATOM 16 C LIG 1 6.572 0.072 0.861 0.00 0.00 -0.008 C ATOM 17 C LIG 1 7.952 0.272 0.232 0.00 0.00 +0.008 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 1 11 BRANCH 6 18 ATOM 18 C LIG 1 -2.143 -3.438 3.225 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.341 -3.662 3.285 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.328 -3.873 4.213 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -1.929 -4.313 4.847 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.431 -1.148 -0.987 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.971 -1.412 -1.852 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.856 -1.531 -0.965 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.361 -1.544 -2.412 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.666 -0.576 -0.066 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -6.201 -0.776 0.031 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -6.391 0.473 -0.846 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -4.945 0.882 -0.517 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.388 0.343 -1.563 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 C LIG 1 -0.139 1.610 -0.931 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.598 2.298 0.046 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.105 3.475 0.615 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.135 3.995 0.218 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.861 3.321 -0.773 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.369 2.143 -1.341 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -1.660 5.276 0.817 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.021 5.325 0.865 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.236 5.489 2.094 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.274 6.372 0.107 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11