REMARK Name = BDB007917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.067 -1.380 -0.172 0.00 0.00 -0.010 A ATOM 2 C LIG 1 0.190 -0.488 -0.800 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.086 -0.261 -0.278 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.504 -0.916 0.887 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.622 -1.801 1.521 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.653 -2.027 0.999 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.448 -1.613 -0.728 0.00 0.00 +0.267 C BRANCH 7 8 ATOM 8 O LIG 1 3.401 -0.860 0.026 0.00 0.00 -0.459 OA BRANCH 8 9 ATOM 9 C LIG 1 3.732 0.357 -0.489 0.00 0.00 +0.322 C ATOM 10 O LIG 1 3.279 0.842 -1.520 0.00 0.00 -0.249 OA BRANCH 9 11 ATOM 11 C LIG 1 4.775 1.043 0.384 0.00 0.00 +0.205 C BRANCH 11 16 ATOM 12 C LIG 1 10.263 0.312 -0.989 0.00 0.00 +0.105 C ATOM 13 N LIG 1 8.839 0.257 -0.686 0.00 0.00 -0.303 NA ATOM 14 C LIG 1 8.047 1.094 -1.593 0.00 0.00 +0.099 C ATOM 15 C LIG 1 6.520 0.969 -1.337 0.00 0.00 +0.100 C ATOM 16 N LIG 1 6.140 0.603 0.046 0.00 0.00 -0.290 NA ATOM 17 C LIG 1 7.127 1.123 1.000 0.00 0.00 +0.100 C ATOM 18 C LIG 1 8.566 0.610 0.719 0.00 0.00 +0.099 C ENDBRANCH 11 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 19 ATOM 19 C LIG 1 -2.885 -0.679 1.450 0.00 0.00 +0.060 C BRANCH 19 20 ATOM 20 C LIG 1 -3.901 -1.782 1.109 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LIG 1 -5.103 -1.821 2.046 0.00 0.00 +0.318 C ATOM 22 O LIG 1 -5.692 -2.855 2.337 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.538 -0.630 2.520 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -5.056 0.167 2.235 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 S LIG 1 -4.434 -1.784 -0.661 0.00 0.00 -0.145 S BRANCH 25 26 ATOM 26 C LIG 1 -5.569 -0.359 -0.730 0.00 0.00 +0.074 C BRANCH 26 27 ATOM 27 C LIG 1 -7.031 -0.799 -0.622 0.00 0.00 +0.046 C BRANCH 27 28 ATOM 28 C LIG 1 -7.947 0.396 -0.494 0.00 0.00 -0.046 A ATOM 29 C LIG 1 -8.450 0.769 0.762 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -9.278 1.885 0.885 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -9.601 2.627 -0.244 0.00 0.00 +0.123 A ATOM 32 F LIG 1 -10.394 3.700 -0.124 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -9.112 2.274 -1.496 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -8.284 1.158 -1.623 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 13