REMARK Name = BDB063948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.116 -0.460 0.473 0.00 0.00 +0.118 C ATOM 2 C LIG 1 -2.538 -1.433 1.591 0.00 0.00 +0.051 C ATOM 3 C LIG 1 -1.438 -1.515 2.660 0.00 0.00 -0.005 C ATOM 4 C LIG 1 -0.149 -2.038 2.012 0.00 0.00 +0.029 C ATOM 5 C LIG 1 0.321 -1.086 0.882 0.00 0.00 +0.039 C ATOM 6 C LIG 1 0.569 0.311 1.490 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -0.722 0.848 2.129 0.00 0.00 -0.005 C ATOM 8 C LIG 1 -1.180 -0.114 3.240 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -0.806 -0.990 -0.163 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -1.821 0.940 1.057 0.00 0.00 +0.051 C ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 1.564 -1.644 0.329 0.00 0.00 -0.311 N ATOM 12 H LIG 1 2.196 -1.867 1.099 0.00 0.00 +0.149 HD BRANCH 11 13 ATOM 13 C LIG 1 2.321 -1.028 -0.620 0.00 0.00 +0.188 C ATOM 14 N LIG 1 1.861 -0.792 -1.867 0.00 0.00 -0.253 N ATOM 15 H LIG 1 0.987 -1.095 -2.254 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 2.852 -0.230 -2.603 0.00 0.00 +0.269 C ATOM 17 O LIG 1 2.841 0.085 -3.775 0.00 0.00 -0.268 OA ATOM 18 C LIG 1 3.958 -0.121 -1.613 0.00 0.00 +0.130 C ATOM 19 C LIG 1 5.146 0.408 -1.934 0.00 0.00 +0.041 C ATOM 20 N LIG 1 3.549 -0.659 -0.411 0.00 0.00 -0.213 NA BRANCH 19 21 ATOM 21 C LIG 1 6.311 0.549 -1.046 0.00 0.00 -0.022 A ATOM 22 C LIG 1 6.180 0.862 0.316 0.00 0.00 +0.025 A ATOM 23 C LIG 1 7.341 1.016 1.094 0.00 0.00 +0.039 A ATOM 24 C LIG 1 8.620 0.880 0.550 0.00 0.00 +0.078 A ATOM 25 N LIG 1 9.668 1.061 1.438 0.00 0.00 -0.247 NA ATOM 26 C LIG 1 9.187 1.328 2.630 0.00 0.00 +0.157 A ATOM 27 C LIG 1 8.740 0.583 -0.821 0.00 0.00 +0.029 A ATOM 28 S LIG 1 7.483 1.385 2.772 0.00 0.00 -0.075 S ATOM 29 C LIG 1 7.588 0.427 -1.604 0.00 0.00 +0.010 A ENDBRANCH 19 21 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 30 ATOM 30 O LIG 1 -3.072 -0.415 -0.610 0.00 0.00 -0.444 OA BRANCH 30 33 ATOM 31 N LIG 1 -5.014 -0.040 -1.573 0.00 0.00 -0.276 N ATOM 32 H LIG 1 -4.464 -0.364 -2.356 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -4.337 0.017 -0.394 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -4.788 0.392 0.674 0.00 0.00 -0.226 OA BRANCH 31 36 ATOM 35 C LIG 1 -7.356 -0.496 -0.922 0.00 0.00 +0.031 C ATOM 36 C LIG 1 -6.409 0.355 -1.784 0.00 0.00 +0.029 C ATOM 37 C LIG 1 -6.755 0.118 -3.265 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -6.609 1.845 -1.468 0.00 0.00 +0.031 C ENDBRANCH 31 36 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 6