REMARK Name = BDB019501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.672 3.506 -2.268 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.724 2.164 -1.942 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -0.552 1.640 -2.225 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -0.760 0.259 -1.988 0.00 0.00 +0.047 A ATOM 5 C LIG 1 0.281 -0.547 -1.491 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.542 -0.019 -1.200 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -1.374 2.733 -2.680 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -2.808 2.695 -3.081 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.760 1.351 -1.431 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.586 3.865 -2.669 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.613 -0.878 -0.668 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.908 -0.854 -1.171 0.00 0.00 +0.121 A ATOM 13 N LIG 1 4.934 -1.619 -0.720 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 4.715 -2.498 0.293 0.00 0.00 +0.138 A ATOM 15 C LIG 1 3.440 -2.574 0.861 0.00 0.00 +0.047 A ATOM 16 C LIG 1 2.397 -1.771 0.382 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 5.800 -3.310 0.764 0.00 0.00 -0.305 N ATOM 18 C LIG 1 7.116 -3.019 0.361 0.00 0.00 +0.110 A ATOM 19 C LIG 1 8.172 -3.744 0.779 0.00 0.00 +0.103 A ATOM 20 N LIG 1 8.018 -4.831 1.645 0.00 0.00 -0.353 N ATOM 21 C LIG 1 9.150 -5.670 2.020 0.00 0.00 +0.148 C ATOM 22 C LIG 1 6.709 -5.162 2.006 0.00 0.00 +0.103 A ATOM 23 C LIG 1 5.652 -4.436 1.590 0.00 0.00 +0.110 A ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -2.063 -0.385 -2.265 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -2.596 -1.085 -1.206 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -2.017 -1.240 -0.388 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -2.585 -0.302 -3.369 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.681 -2.024 -1.395 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 -4.426 -2.218 -0.104 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -3.596 -2.735 1.038 0.00 0.00 +0.254 A ATOM 31 O LIG 1 -2.384 -2.910 0.934 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -4.250 -2.979 2.218 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -3.671 -3.328 2.972 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -5.586 -2.750 2.426 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -6.128 -3.055 3.787 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -6.327 -2.267 1.419 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -5.744 -1.995 0.109 0.00 0.00 -0.036 A BRANCH 37 38 ATOM 38 C LIG 1 -6.730 -1.514 -0.937 0.00 0.00 +0.035 C BRANCH 38 39 ATOM 39 C LIG 1 -7.103 -0.032 -0.810 0.00 0.00 +0.001 C ATOM 40 C LIG 1 -5.940 0.910 -1.086 0.00 0.00 +0.004 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 41 ATOM 41 S LIG 1 1.869 4.681 -1.933 0.00 0.00 +0.061 S ATOM 42 O LIG 1 3.142 3.987 -1.922 0.00 0.00 -0.152 OA ATOM 43 O LIG 1 1.612 5.751 -2.881 0.00 0.00 -0.152 OA BRANCH 41 44 ATOM 44 C LIG 1 1.589 5.330 -0.252 0.00 0.00 +0.112 C ATOM 45 C LIG 1 2.128 6.729 -0.054 0.00 0.00 +0.034 C ATOM 46 C LIG 1 0.639 6.501 -0.169 0.00 0.00 +0.034 C BRANCH 44 47 ATOM 47 C LIG 1 1.669 4.258 0.791 0.00 0.00 +0.058 C BRANCH 47 49 ATOM 48 C LIG 1 0.512 4.371 3.025 0.00 0.00 +0.004 C ATOM 49 C LIG 1 1.542 4.688 2.230 0.00 0.00 -0.032 C ENDBRANCH 47 49 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 11