REMARK Name = BDB024895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.854 -0.629 0.388 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.595 -1.253 0.326 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.533 -2.700 0.033 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -4.523 -2.954 -1.480 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.376 -3.382 0.755 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -2.059 -2.757 0.358 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.111 -1.260 0.473 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.897 -0.540 0.572 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.384 -1.028 0.589 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 1.187 0.019 0.665 0.00 0.00 +0.144 A ATOM 11 N LIG 1 0.442 1.185 0.766 0.00 0.00 -0.322 N ATOM 12 C LIG 1 -0.893 0.842 0.670 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -2.077 1.575 0.664 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.279 0.860 0.550 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.337 -0.541 0.454 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -6.086 0.536 0.689 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 0.979 2.535 0.921 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.746 3.400 -0.329 0.00 0.00 +0.039 C ATOM 19 C LIG 1 1.512 4.732 -0.239 0.00 0.00 +0.100 C ATOM 20 C LIG 1 1.573 5.295 1.190 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.457 4.758 2.078 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.520 3.235 2.216 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 2.917 4.573 -0.783 0.00 0.00 +0.308 C ATOM 24 O LIG 1 3.519 3.527 -0.956 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.491 5.756 -1.071 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 4.384 5.524 -1.403 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -8.179 -0.912 0.121 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.873 -1.489 0.072 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 2.696 -0.018 0.693 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 3.340 -1.295 0.174 0.00 0.00 -0.009 A ATOM 31 C LIG 1 4.301 -1.215 -0.855 0.00 0.00 +0.014 A ATOM 32 C LIG 1 4.906 -2.378 -1.307 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.883 -2.568 -2.402 0.00 0.00 +0.080 C ATOM 34 C LIG 1 6.298 -4.010 -2.106 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.253 -4.657 -1.344 0.00 0.00 -0.488 OA ATOM 36 C LIG 1 4.574 -3.611 -0.771 0.00 0.00 +0.159 A ATOM 37 C LIG 1 3.631 -3.721 0.228 0.00 0.00 +0.165 A ATOM 38 F LIG 1 3.306 -4.914 0.745 0.00 0.00 -0.202 F ATOM 39 C LIG 1 3.018 -2.566 0.709 0.00 0.00 +0.048 A ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 O LIG 1 3.083 0.188 2.052 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 2.753 -0.587 2.541 0.00 0.00 +0.211 HD ENDBRANCH 29 40 ENDBRANCH 10 29 TORSDOF 7