REMARK Name = BDB019703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.123 1.110 -1.174 0.00 0.00 +0.058 A ATOM 2 C LIG 1 -0.885 2.302 -1.193 0.00 0.00 +0.045 A ATOM 3 C LIG 1 -2.149 2.308 -0.554 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.651 1.111 -0.003 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.915 -0.081 -0.034 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.649 -0.073 -0.627 0.00 0.00 +0.020 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.983 3.522 -0.470 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -2.828 4.475 0.564 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -1.784 4.313 1.636 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.649 5.615 0.579 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.613 5.798 -0.406 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -5.389 6.889 -0.374 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -4.783 4.869 -1.421 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.971 3.736 -1.453 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.170 0.297 -1.153 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.984 -0.018 -0.210 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.233 1.078 -1.794 0.00 0.00 +0.246 C ATOM 18 O LIG 1 1.477 1.736 -2.800 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.540 0.283 -1.607 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 5.873 -1.167 1.032 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.802 -2.532 0.730 0.00 0.00 +0.091 A ATOM 22 C LIG 1 5.014 -2.987 -0.327 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.291 -2.064 -1.085 0.00 0.00 +0.051 A ATOM 24 C LIG 1 4.354 -0.693 -0.802 0.00 0.00 -0.023 A ATOM 25 C LIG 1 5.145 -0.252 0.270 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 6.837 0.514 2.413 0.00 0.00 +0.277 C ATOM 27 O LIG 1 6.678 -0.863 2.096 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 4.859 -4.290 -0.714 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 5.605 -5.266 0.003 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 2 30 ATOM 30 N LIG 1 -0.308 3.519 -1.636 0.00 0.00 -0.357 N ATOM 31 H LIG 1 0.410 3.353 -2.350 0.00 0.00 +0.142 HD ATOM 32 H LIG 1 -0.994 4.201 -1.946 0.00 0.00 +0.142 HD ENDBRANCH 2 30 BRANCH 5 33 ATOM 33 C LIG 1 -2.498 -1.351 0.539 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 N LIG 1 -3.517 -1.859 -0.356 0.00 0.00 -0.313 N ATOM 35 H LIG 1 -3.222 -1.836 -1.328 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 -4.162 -3.018 -0.112 0.00 0.00 +0.176 C ATOM 37 N LIG 1 -4.566 -3.264 1.160 0.00 0.00 -0.316 N ATOM 38 H LIG 1 -4.948 -2.446 1.619 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -5.467 -4.398 1.100 0.00 0.00 +0.127 C ATOM 40 C LIG 1 -5.145 -4.973 -0.283 0.00 0.00 +0.163 C ATOM 41 N LIG 1 -4.447 -3.892 -1.032 0.00 0.00 -0.255 NA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10