REMARK Name = BDB007921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.527 -2.288 0.418 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.299 -2.065 1.526 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.184 -0.985 1.546 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.258 -0.102 0.461 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.415 -0.315 -0.638 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.470 -1.395 -0.659 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.495 -3.441 0.402 0.00 0.00 +0.267 C BRANCH 7 8 ATOM 8 O LIG 1 2.699 -3.061 1.082 0.00 0.00 -0.460 OA BRANCH 8 9 ATOM 9 C LIG 1 3.716 -2.615 0.288 0.00 0.00 +0.313 C ATOM 10 O LIG 1 3.690 -2.597 -0.936 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 4.883 -2.217 1.161 0.00 0.00 +0.179 C BRANCH 11 14 ATOM 12 C LIG 1 6.907 -2.958 -1.448 0.00 0.00 +0.088 C ATOM 13 C LIG 1 6.727 -1.758 -0.613 0.00 0.00 +0.126 A ATOM 14 C LIG 1 5.907 -1.415 0.442 0.00 0.00 +0.093 A ATOM 15 N LIG 1 6.193 -0.124 0.838 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 7.141 0.273 0.009 0.00 0.00 +0.228 A ATOM 17 O LIG 1 7.517 -0.681 -0.900 0.00 0.00 -0.440 OA BRANCH 16 18 ATOM 18 C LIG 1 7.830 1.559 -0.059 0.00 0.00 +0.037 A ATOM 19 C LIG 1 8.826 1.820 -1.012 0.00 0.00 +0.013 A ATOM 20 C LIG 1 9.469 3.061 -1.053 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.123 4.056 -0.141 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.136 3.814 0.811 0.00 0.00 +0.001 A ATOM 23 C LIG 1 7.494 2.573 0.851 0.00 0.00 +0.013 A ENDBRANCH 16 18 ENDBRANCH 11 14 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 -2.219 1.067 0.476 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -3.640 0.801 -0.055 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LIG 1 -3.622 0.240 -1.470 0.00 0.00 +0.318 C ATOM 27 O LIG 1 -4.100 -0.803 -1.883 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.044 1.091 -2.350 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 -3.108 0.610 -3.204 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 S LIG 1 -4.613 -0.268 1.092 0.00 0.00 -0.145 S BRANCH 30 31 ATOM 31 C LIG 1 -6.286 0.433 0.876 0.00 0.00 +0.074 C BRANCH 31 32 ATOM 32 C LIG 1 -6.911 0.126 -0.484 0.00 0.00 +0.046 C BRANCH 32 33 ATOM 33 C LIG 1 -8.346 0.600 -0.544 0.00 0.00 -0.046 A ATOM 34 C LIG 1 -9.391 -0.262 -0.179 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -10.714 0.180 -0.216 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -10.991 1.482 -0.614 0.00 0.00 +0.123 A ATOM 37 F LIG 1 -12.261 1.906 -0.648 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -9.969 2.352 -0.974 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -8.645 1.913 -0.939 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 14