REMARK Name = BDB011862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.911 -0.157 1.017 0.00 0.00 +0.180 C ATOM 2 C LIG 1 0.503 1.033 1.883 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.496 0.688 2.996 0.00 0.00 +0.031 C ATOM 4 N LIG 1 0.108 2.168 1.039 0.00 0.00 -0.263 N ATOM 5 C LIG 1 1.026 3.209 0.878 0.00 0.00 +0.241 C ATOM 6 O LIG 1 1.886 3.474 1.718 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -1.234 2.200 0.549 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -1.940 1.044 0.113 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -3.319 1.206 -0.128 0.00 0.00 +0.026 A ATOM 10 C LIG 1 -3.972 2.440 -0.015 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -3.262 3.567 0.365 0.00 0.00 +0.054 A ATOM 12 N LIG 1 -1.307 -0.246 -0.160 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -1.905 3.442 0.655 0.00 0.00 +0.044 A ATOM 14 C LIG 1 0.087 -0.311 -0.277 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.623 -0.623 -1.347 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.156 -1.129 0.619 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.318 -0.032 0.603 0.00 0.00 -0.301 N ATOM 18 H LIG 1 2.517 0.659 -0.126 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 2.850 -2.191 1.162 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.495 -0.915 -0.127 0.00 0.00 +0.137 C ATOM 21 C LIG 1 4.295 -1.341 -1.580 0.00 0.00 +0.034 C BRANCH 20 22 ATOM 22 N LIG 1 5.547 -1.658 0.595 0.00 0.00 -0.306 NA ATOM 23 H LIG 1 5.232 -2.623 0.719 0.00 0.00 +0.123 HD BRANCH 22 25 ATOM 24 C LIG 1 7.886 -2.267 0.860 0.00 0.00 +0.020 C ATOM 25 C LIG 1 6.853 -1.615 -0.048 0.00 0.00 +0.078 C ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 11 26 ATOM 26 C LIG 1 -3.918 4.834 0.493 0.00 0.00 +0.099 C ATOM 27 N LIG 1 -4.435 5.868 0.597 0.00 0.00 -0.191 NA ENDBRANCH 11 26 BRANCH 5 28 ATOM 28 C LIG 1 1.006 3.948 -0.430 0.00 0.00 +0.261 C BRANCH 28 29 ATOM 29 S LIG 1 2.524 3.591 -1.285 0.00 0.00 -0.025 S ATOM 30 O LIG 1 2.418 4.213 -2.594 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 2.790 2.166 -1.179 0.00 0.00 -0.174 OA ATOM 32 C LIG 1 3.794 4.467 -0.397 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 5 28 BRANCH 12 33 ATOM 33 C LIG 1 -1.994 -1.206 -1.061 0.00 0.00 +0.149 C BRANCH 33 34 ATOM 34 C LIG 1 -3.126 -2.034 -0.449 0.00 0.00 -0.019 A ATOM 35 C LIG 1 -4.407 -2.123 -1.106 0.00 0.00 -0.013 A ATOM 36 C LIG 1 -5.454 -2.844 -0.474 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -6.729 -2.927 -1.058 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -7.001 -2.321 -2.281 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -5.995 -1.631 -2.936 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.224 -3.490 0.742 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -3.966 -3.472 1.331 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.724 -1.536 -2.361 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -2.903 -2.782 0.737 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -1.563 -2.880 1.414 0.00 0.00 +0.044 C ENDBRANCH 33 34 ENDBRANCH 12 33 TORSDOF 9