REMARK Name = BDB010229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.877 -1.288 -0.949 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.531 -1.356 -0.606 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.293 -2.290 -1.206 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.576 -2.191 -0.767 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.564 -1.264 0.160 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.114 -3.187 -2.119 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.435 -3.081 -2.364 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.306 -0.693 0.266 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.311 -2.202 -1.838 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.605 -0.826 0.913 0.00 0.00 -0.294 N ATOM 11 C LIG 1 -3.885 -0.496 0.257 0.00 0.00 +0.106 C ATOM 12 C LIG 1 -4.400 0.777 0.973 0.00 0.00 +0.027 C ATOM 13 C LIG 1 -4.005 0.867 2.459 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -3.682 -0.480 3.106 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -2.717 -1.340 2.281 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 -4.876 -1.660 0.187 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -4.669 -2.688 -0.744 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -5.565 -3.744 -0.817 0.00 0.00 +0.111 A ATOM 19 N LIG 1 -6.663 -3.850 -0.045 0.00 0.00 -0.263 NA ATOM 20 C LIG 1 -6.870 -2.852 0.836 0.00 0.00 +0.111 A ATOM 21 C LIG 1 -6.025 -1.758 0.983 0.00 0.00 +0.025 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 2.742 -0.331 -0.418 0.00 0.00 -0.324 N ATOM 23 H LIG 1 2.309 0.584 -0.515 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 4.936 -1.394 -0.164 0.00 0.00 +0.028 C ATOM 25 C LIG 1 4.131 -0.330 -0.912 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 4.715 1.089 -0.735 0.00 0.00 +0.009 C ATOM 27 C LIG 1 4.987 1.650 0.687 0.00 0.00 +0.005 C ATOM 28 C LIG 1 6.489 1.402 0.460 0.00 0.00 +0.001 C ATOM 29 C LIG 1 6.212 1.339 -1.052 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 1.963 -4.074 -3.365 0.00 0.00 +0.375 C ATOM 31 O LIG 1 3.115 -4.156 -3.754 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 0.969 -4.899 -3.804 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 0.118 -4.664 -3.365 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 0.065 0.395 1.161 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 0.238 1.727 0.462 0.00 0.00 -0.028 A ATOM 36 C LIG 1 1.254 2.596 0.889 0.00 0.00 +0.006 A ATOM 37 C LIG 1 1.434 3.840 0.281 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.592 4.253 -0.760 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -0.446 3.403 -1.164 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.625 2.157 -0.556 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 0.771 5.609 -1.400 0.00 0.00 +0.417 C ATOM 42 F LIG 1 0.099 6.587 -0.735 0.00 0.00 -0.166 F ATOM 43 F LIG 1 2.073 6.009 -1.441 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.328 5.656 -2.687 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10