REMARK Name = BDB007914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.108 -1.805 -2.656 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.583 -1.677 -1.445 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.644 -0.777 -1.326 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.030 0.017 -2.413 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.333 -0.105 -3.622 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.272 -1.005 -3.741 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.279 -2.745 -2.770 0.00 0.00 +0.267 C BRANCH 7 8 ATOM 8 O LIG 1 2.491 -2.003 -2.593 0.00 0.00 -0.460 OA BRANCH 8 9 ATOM 9 C LIG 1 3.011 -2.013 -1.330 0.00 0.00 +0.312 C ATOM 10 O LIG 1 2.566 -2.662 -0.394 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 4.213 -1.092 -1.292 0.00 0.00 +0.155 C BRANCH 11 15 ATOM 12 C LIG 1 6.039 -0.740 2.616 0.00 0.00 +0.120 A ATOM 13 C LIG 1 6.606 -1.562 1.640 0.00 0.00 +0.046 A ATOM 14 C LIG 1 6.021 -1.680 0.377 0.00 0.00 +0.008 A ATOM 15 C LIG 1 4.857 -0.967 0.069 0.00 0.00 -0.037 A ATOM 16 C LIG 1 4.289 -0.144 1.050 0.00 0.00 +0.008 A ATOM 17 C LIG 1 4.877 -0.030 2.315 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 6.139 0.059 4.851 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.712 -0.717 3.807 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 C LIG 1 -3.163 1.010 -2.279 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 -2.695 2.445 -1.987 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -3.783 3.440 -2.331 0.00 0.00 +0.318 C ATOM 23 O LIG 1 -4.989 3.264 -2.248 0.00 0.00 -0.250 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.303 4.632 -2.744 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.099 5.179 -2.911 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 26 ATOM 26 S LIG 1 -2.049 2.706 -0.277 0.00 0.00 -0.145 S BRANCH 26 27 ATOM 27 C LIG 1 -3.544 3.136 0.694 0.00 0.00 +0.074 C BRANCH 27 28 ATOM 28 C LIG 1 -4.593 2.038 0.904 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -4.158 0.742 1.555 0.00 0.00 -0.046 A ATOM 30 C LIG 1 -4.858 -0.437 1.242 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.516 -1.651 1.839 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -3.481 -1.691 2.764 0.00 0.00 +0.123 A ATOM 33 F LIG 1 -3.154 -2.854 3.340 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -2.787 -0.538 3.104 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -3.130 0.679 2.508 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 14