REMARK Name = BDB051521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.359 0.749 1.195 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.014 -0.487 1.078 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.291 -1.677 1.227 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.076 -1.678 1.470 0.00 0.00 +0.082 A ATOM 5 C LIG 1 0.733 -0.450 1.574 0.00 0.00 +0.066 A ATOM 6 C LIG 1 2.106 -0.548 1.813 0.00 0.00 +0.231 A ATOM 7 N LIG 1 2.775 -1.709 1.964 0.00 0.00 -0.201 NA ATOM 8 C LIG 1 2.032 -2.809 1.838 0.00 0.00 +0.225 A ATOM 9 N LIG 1 0.713 -2.850 1.599 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.014 0.763 1.439 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.498 3.131 1.093 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.140 1.865 1.048 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 2 13 ATOM 13 O LIG 1 -3.367 -0.444 0.858 0.00 0.00 -0.488 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.943 -1.564 0.187 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -5.336 -1.173 -0.314 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -5.264 -0.063 -1.368 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 N LIG 1 -6.520 0.396 -1.962 0.00 0.00 -0.300 NA ATOM 18 C LIG 1 -7.410 1.142 -1.064 0.00 0.00 +0.100 C ATOM 19 C LIG 1 -8.509 0.318 -0.352 0.00 0.00 +0.099 C ATOM 20 N LIG 1 -9.277 -0.525 -1.285 0.00 0.00 -0.303 NA ATOM 21 C LIG 1 -10.272 -1.320 -0.572 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -8.356 -1.388 -2.043 0.00 0.00 +0.099 C ATOM 23 C LIG 1 -7.249 -0.587 -2.770 0.00 0.00 +0.100 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 6 24 ATOM 24 O LIG 1 2.815 0.641 1.976 0.00 0.00 -0.434 OA BRANCH 24 25 ATOM 25 C LIG 1 4.128 0.613 1.578 0.00 0.00 +0.165 A ATOM 26 C LIG 1 4.489 0.407 0.249 0.00 0.00 +0.166 A ATOM 27 F LIG 1 3.550 0.203 -0.686 0.00 0.00 -0.202 F ATOM 28 C LIG 1 5.829 0.429 -0.132 0.00 0.00 +0.052 A ATOM 29 C LIG 1 6.842 0.673 0.812 0.00 0.00 +0.010 A ATOM 30 C LIG 1 6.459 0.895 2.149 0.00 0.00 +0.014 A ATOM 31 C LIG 1 5.111 0.875 2.528 0.00 0.00 +0.050 A BRANCH 29 32 ATOM 32 C LIG 1 8.248 0.686 0.352 0.00 0.00 +0.110 A ATOM 33 S LIG 1 9.531 1.264 1.346 0.00 0.00 -0.067 S ATOM 34 C LIG 1 10.665 0.958 0.092 0.00 0.00 +0.040 A ATOM 35 C LIG 1 9.989 0.431 -1.008 0.00 0.00 +0.079 A ATOM 36 C LIG 1 10.727 0.098 -2.162 0.00 0.00 +0.029 A ATOM 37 C LIG 1 12.111 0.304 -2.187 0.00 0.00 +0.002 A ATOM 38 C LIG 1 12.764 0.836 -1.079 0.00 0.00 +0.001 A ATOM 39 C LIG 1 12.054 1.172 0.078 0.00 0.00 +0.017 A ATOM 40 N LIG 1 8.622 0.288 -0.848 0.00 0.00 -0.239 NA ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 9