REMARK Name = BDB006387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.878 3.295 -1.504 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.135 2.051 -1.849 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.694 0.748 -2.033 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.353 -0.125 -2.338 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.131 -1.492 -2.582 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.179 -1.974 -2.511 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.242 -1.128 -2.197 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.518 0.624 -2.334 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.011 0.237 -1.969 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.234 1.946 -2.049 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.281 3.005 -1.969 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.613 -1.709 -2.139 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.513 -1.069 -1.315 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.163 -0.404 -0.638 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.881 -2.722 -2.776 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.851 -1.594 -1.092 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.754 -1.378 -2.311 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.432 -0.974 0.167 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.518 -1.733 1.343 0.00 0.00 +0.007 A ATOM 20 C LIG 1 7.022 -1.171 2.521 0.00 0.00 +0.023 A ATOM 21 C LIG 1 7.485 0.145 2.544 0.00 0.00 +0.025 A ATOM 22 C LIG 1 7.335 0.924 1.396 0.00 0.00 +0.023 A ATOM 23 C LIG 1 6.830 0.370 0.215 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 N LIG 1 7.876 0.735 3.751 0.00 0.00 -0.358 N ATOM 25 H LIG 1 8.248 0.075 4.427 0.00 0.00 +0.142 HD ATOM 26 H LIG 1 8.474 1.547 3.636 0.00 0.00 +0.142 HD ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.847 0.093 -2.646 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.731 -0.059 -1.429 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -3.278 -0.690 -0.263 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.123 -0.846 0.841 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.447 -0.385 0.808 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.904 0.226 -0.370 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.059 0.384 -1.474 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.338 -0.540 1.971 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -6.062 0.001 3.245 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -6.927 -0.231 4.327 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -8.088 -0.979 4.154 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.388 -1.506 2.902 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.521 -1.292 1.826 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -4.866 0.826 3.542 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -4.149 0.616 4.505 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.714 1.879 2.713 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -5.360 1.918 1.984 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9