REMARK Name = BDB060171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.646 -0.872 0.971 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.835 -0.659 -0.135 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.202 -0.326 -1.428 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.217 -0.138 -2.400 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.135 -0.306 -2.086 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.524 -0.693 -0.801 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.530 -0.845 0.166 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.643 -1.269 1.598 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.745 -0.896 2.130 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.064 -0.529 1.183 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -2.881 3.316 1.489 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -2.604 2.003 1.093 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.295 0.910 1.640 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -4.281 1.171 2.608 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.561 2.478 3.008 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.864 3.550 2.448 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -2.328 5.619 1.259 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -2.133 4.269 0.855 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -4.006 -0.998 0.043 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.637 0.006 -0.724 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -4.549 0.991 -0.489 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -4.211 -2.187 -0.182 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.617 -0.273 -2.029 0.00 0.00 +0.076 S ATOM 24 O LIG 1 -6.178 1.007 -2.405 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -4.855 -1.037 -2.994 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.936 -1.273 -1.398 0.00 0.00 +0.122 A ATOM 27 C LIG 1 -7.791 -0.835 -0.382 0.00 0.00 +0.044 A ATOM 28 BR LIG 1 -7.646 0.838 0.507 0.00 0.00 -0.048 Br ATOM 29 C LIG 1 -8.829 -1.673 0.050 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -9.011 -2.933 -0.522 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -8.156 -3.369 -1.530 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -7.122 -2.542 -1.970 0.00 0.00 +0.030 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 2.946 -0.834 -0.557 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 3.647 0.613 0.116 0.00 0.00 +0.076 S ATOM 35 O LIG 1 3.353 0.611 1.533 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.245 1.743 -0.695 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 5.419 0.365 -0.143 0.00 0.00 +0.115 A ATOM 38 C LIG 1 6.286 0.060 0.936 0.00 0.00 -0.023 A ATOM 39 C LIG 1 5.867 -0.035 2.380 0.00 0.00 +0.046 C ATOM 40 C LIG 1 7.653 -0.151 0.671 0.00 0.00 +0.008 A ATOM 41 C LIG 1 8.175 -0.055 -0.620 0.00 0.00 -0.050 A ATOM 42 C LIG 1 9.642 -0.257 -0.865 0.00 0.00 +0.044 C ATOM 43 C LIG 1 7.323 0.296 -1.665 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.947 0.503 -1.455 0.00 0.00 -0.023 A ATOM 45 C LIG 1 5.140 0.917 -2.658 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.360 -2.104 0.125 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 4.481 -2.766 -0.648 0.00 0.00 +0.324 C ATOM 48 O LIG 1 5.286 -3.544 -0.158 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 4.458 -2.470 -1.971 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 3.735 -1.830 -2.146 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12