REMARK Name = BDB010072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.245 -1.497 1.079 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.134 -1.155 0.321 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.982 -1.315 1.115 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.465 -1.659 2.353 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.206 -1.851 3.454 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.512 -1.654 3.236 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -3.106 -1.327 2.064 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.355 -1.165 0.958 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.890 -1.781 2.316 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.764 0.614 1.094 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.837 -0.463 0.615 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.512 -0.507 1.071 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.626 -1.485 0.601 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.080 -2.442 -0.313 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.394 -2.398 -0.780 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.265 -1.406 -0.326 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.445 -1.823 4.406 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.660 -1.705 4.390 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -2.815 -2.139 5.561 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.536 -2.212 6.218 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.949 -0.864 -0.268 0.00 0.00 -0.327 N ATOM 22 H LIG 1 -2.665 -1.551 -0.957 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.402 -0.731 -0.234 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 -4.961 -0.337 -1.576 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -4.530 -0.987 -2.870 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -4.174 0.451 -2.598 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 27 ATOM 27 C LIG 1 0.173 -0.650 -1.045 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 0.504 0.822 -1.101 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -0.433 1.786 -0.703 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -0.119 3.146 -0.748 0.00 0.00 +0.013 A ATOM 31 C LIG 1 1.137 3.575 -1.200 0.00 0.00 +0.055 A ATOM 32 C LIG 1 2.075 2.611 -1.595 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.760 1.251 -1.552 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 1.487 5.042 -1.225 0.00 0.00 +0.417 C ATOM 35 F LIG 1 2.091 5.450 -0.075 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.403 5.851 -1.387 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.345 5.367 -2.233 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 9