REMARK Name = BDB020031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.500 0.329 -0.456 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.165 -0.885 -0.657 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.512 -1.014 -0.307 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -3.194 0.087 0.227 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.543 1.316 0.425 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.188 1.429 0.076 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.197 -2.276 -0.491 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.918 -3.096 0.429 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.403 -4.194 -0.191 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -3.992 -4.070 -1.464 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -4.344 -5.088 -2.425 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.260 -2.945 -1.694 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.124 -2.829 1.895 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -2.953 -2.528 2.524 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.948 -1.764 2.106 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.663 -3.876 2.576 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.718 1.236 -0.064 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.359 1.568 0.818 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.931 0.420 -0.847 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.347 -0.226 -1.800 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.156 1.287 -0.245 0.00 0.00 +0.107 C BRANCH 21 27 ATOM 22 C LIG 1 5.675 -1.511 0.453 0.00 0.00 +0.155 A ATOM 23 C LIG 1 5.249 -1.951 1.708 0.00 0.00 +0.165 A ATOM 24 F LIG 1 5.896 -2.949 2.329 0.00 0.00 -0.202 F ATOM 25 C LIG 1 4.154 -1.375 2.343 0.00 0.00 +0.042 A ATOM 26 C LIG 1 3.463 -0.334 1.724 0.00 0.00 +0.008 A ATOM 27 C LIG 1 3.867 0.141 0.464 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.981 -0.464 -0.161 0.00 0.00 +0.054 A BRANCH 22 30 ATOM 29 C LIG 1 7.139 -1.830 -1.398 0.00 0.00 +0.277 C ATOM 30 O LIG 1 6.764 -2.157 -0.067 0.00 0.00 -0.492 OA ENDBRANCH 22 30 ENDBRANCH 21 27 BRANCH 21 31 ATOM 31 C LIG 1 3.624 2.667 0.159 0.00 0.00 +0.014 C ATOM 32 C LIG 1 3.647 3.154 1.591 0.00 0.00 +0.006 C ATOM 33 C LIG 1 4.940 2.963 0.845 0.00 0.00 +0.006 C ENDBRANCH 21 31 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 34 ATOM 34 C LIG 1 -3.303 2.508 0.968 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -4.174 3.080 -0.043 0.00 0.00 -0.322 N ATOM 36 C LIG 1 -5.532 2.817 -0.123 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -6.320 2.122 0.609 0.00 0.00 -0.277 NA ATOM 38 H LIG 1 -5.823 1.700 1.390 0.00 0.00 +0.189 HD ATOM 39 S LIG 1 -6.208 3.657 -1.546 0.00 0.00 -0.059 S ATOM 40 C LIG 1 -4.638 4.300 -1.951 0.00 0.00 +0.066 A ATOM 41 C LIG 1 -3.714 3.898 -1.070 0.00 0.00 +0.095 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9