REMARK Name = BDB019578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.401 -0.543 -0.957 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.340 -1.465 -1.440 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.614 -1.564 -0.864 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.933 -0.707 0.202 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.010 0.230 0.694 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.743 0.311 0.099 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.609 -2.514 -1.379 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.512 -3.906 -1.209 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -2.367 -4.533 -0.463 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -4.436 -4.780 -1.693 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -5.490 -4.264 -2.354 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -6.403 -5.123 -2.830 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -5.684 -2.915 -2.566 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -4.731 -2.031 -2.070 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.980 -0.048 -0.832 0.00 0.00 -0.305 N ATOM 16 H LIG 1 1.852 -0.049 0.171 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.933 -0.483 -1.616 0.00 0.00 +0.245 C ATOM 18 O LIG 1 1.062 -0.845 -2.780 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.354 -0.083 -1.314 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.615 0.990 -2.376 0.00 0.00 +0.033 C BRANCH 19 23 ATOM 21 C LIG 1 5.294 1.336 1.677 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.439 1.252 0.577 0.00 0.00 +0.051 A ATOM 23 C LIG 1 4.299 0.045 -0.131 0.00 0.00 -0.021 A ATOM 24 C LIG 1 5.022 -1.077 0.304 0.00 0.00 +0.051 A ATOM 25 C LIG 1 5.876 -1.004 1.406 0.00 0.00 +0.124 A ATOM 26 C LIG 1 6.008 0.205 2.088 0.00 0.00 +0.091 A BRANCH 21 28 ATOM 27 C LIG 1 4.918 3.665 1.991 0.00 0.00 +0.277 C ATOM 28 O LIG 1 5.511 2.453 2.439 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 25 29 ATOM 29 O LIG 1 6.514 -2.175 1.712 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 7.416 -2.147 2.811 0.00 0.00 +0.277 C ENDBRANCH 25 29 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -2.404 1.172 1.807 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 N LIG 1 -2.795 2.457 1.262 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -2.391 3.240 1.759 0.00 0.00 +0.149 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.072 2.696 0.888 0.00 0.00 +0.176 C ATOM 35 N LIG 1 -4.296 3.990 0.535 0.00 0.00 -0.316 N ATOM 36 H LIG 1 -3.547 4.383 -0.023 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -5.600 4.030 -0.098 0.00 0.00 +0.127 C ATOM 38 C LIG 1 -6.202 2.696 0.353 0.00 0.00 +0.163 C ATOM 39 N LIG 1 -5.060 1.858 0.812 0.00 0.00 -0.255 NA ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9