REMARK Name = BDB025776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.220 -1.111 -0.027 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.413 0.051 0.011 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.975 -0.060 -0.184 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.594 -1.300 -0.415 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.780 -2.436 -0.440 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.308 -3.657 -0.624 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.596 -2.346 -0.255 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.973 -2.624 -1.363 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.897 -1.194 -0.808 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.449 -0.988 0.553 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.838 -1.396 0.704 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.566 -1.402 1.670 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.527 -2.904 1.985 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.117 -0.853 1.507 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.604 -1.149 0.160 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.444 -0.648 -0.940 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.061 -1.378 -0.599 0.00 0.00 -0.039 C ATOM 18 C LIG 1 3.945 -0.545 0.300 0.00 0.00 +0.051 C ATOM 19 C LIG 1 5.412 -1.010 0.281 0.00 0.00 +0.090 C ATOM 20 N LIG 1 5.878 -1.195 -1.103 0.00 0.00 -0.292 NA ATOM 21 C LIG 1 5.106 -2.260 -1.760 0.00 0.00 +0.112 C ATOM 22 C LIG 1 3.622 -2.159 -1.542 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 7.319 -1.516 -1.158 0.00 0.00 +0.147 C BRANCH 23 24 ATOM 24 C LIG 1 8.211 -0.375 -0.731 0.00 0.00 +0.092 A ATOM 25 S LIG 1 8.451 0.979 -1.770 0.00 0.00 -0.079 S ATOM 26 C LIG 1 9.478 1.684 -0.595 0.00 0.00 +0.066 A ATOM 27 C LIG 1 9.579 0.850 0.496 0.00 0.00 +0.119 A ATOM 28 N LIG 1 8.862 -0.327 0.417 0.00 0.00 -0.251 NA ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.042 1.299 0.228 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.049 1.246 0.280 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.455 2.530 0.405 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.735 2.803 0.465 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.465 3.608 0.597 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.252 4.177 -0.491 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -3.141 5.154 -0.217 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -3.319 5.648 1.172 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.132 6.524 1.433 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.520 5.060 2.121 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -2.627 5.412 3.066 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -1.609 4.069 1.849 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.025 3.676 -1.883 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.426 2.385 -2.012 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.726 3.736 -2.255 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.727 4.384 -2.806 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7