REMARK Name = BDB052014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.176 0.425 -0.182 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.294 -0.939 0.051 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.767 -1.690 -0.204 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -0.080 -0.167 -0.603 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.908 0.854 -0.549 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.283 3.314 0.334 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.019 3.510 0.895 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.006 2.563 0.717 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.248 1.398 -0.018 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.510 1.212 -0.594 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.524 2.163 -0.415 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.477 4.172 0.018 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.181 4.314 0.586 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.417 -1.748 0.533 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.127 -2.649 -0.287 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -5.184 -3.394 0.277 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.543 -3.237 1.616 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.851 -2.337 2.417 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.797 -1.599 1.880 0.00 0.00 +0.009 A BRANCH 15 20 ATOM 20 C LIG 1 -3.795 -2.848 -1.746 0.00 0.00 +0.418 C ATOM 21 F LIG 1 -2.673 -3.593 -1.942 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -3.605 -1.682 -2.424 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -4.782 -3.497 -2.432 0.00 0.00 -0.166 F ENDBRANCH 15 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.364 -0.068 -0.997 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.143 -0.304 0.177 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.502 -0.277 0.040 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.209 0.004 -1.128 0.00 0.00 +0.052 A ATOM 28 C LIG 1 5.616 -0.001 -1.133 0.00 0.00 -0.005 A ATOM 29 C LIG 1 6.353 0.307 -2.409 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.318 -0.291 0.051 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.606 -0.569 1.218 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.208 -0.561 1.208 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.685 -0.273 -0.048 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.429 -0.564 1.138 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 9.910 -0.492 0.807 0.00 0.00 +0.343 C ATOM 36 O LIG 1 10.802 -0.699 1.617 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 10.158 -0.173 -0.487 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.304 -0.051 -0.959 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11