REMARK Name = BDB008127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.701 -1.325 1.229 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.450 -0.576 1.207 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.392 0.441 1.210 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.688 -2.535 1.460 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.984 -0.555 0.865 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.113 -1.345 1.346 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -3.122 -2.327 1.101 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.045 -0.834 2.217 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -4.064 0.337 2.579 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.081 -1.784 2.702 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -4.797 -3.137 2.928 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -5.803 -3.991 3.387 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -7.085 -3.498 3.627 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.366 -2.147 3.418 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.365 -1.289 2.962 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -2.023 -0.348 -0.659 0.00 0.00 +0.067 C BRANCH 16 20 ATOM 17 C LIG 1 -5.566 1.547 -2.291 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -5.008 0.423 -2.901 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.868 -0.186 -2.370 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.266 0.317 -1.209 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -3.817 1.460 -0.616 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.962 2.066 -1.148 0.00 0.00 +0.046 A BRANCH 17 23 ATOM 23 O LIG 1 -6.685 2.037 -2.906 0.00 0.00 -0.492 OA BRANCH 23 25 ATOM 24 C LIG 1 -8.563 3.490 -3.098 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -7.327 3.149 -2.285 0.00 0.00 +0.225 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 2 26 ATOM 26 C LIG 1 1.733 -1.126 1.656 0.00 0.00 +0.192 C BRANCH 26 27 ATOM 27 C LIG 1 2.651 0.061 2.015 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.883 -0.286 2.520 0.00 0.00 -0.310 N ATOM 29 H LIG 1 4.211 -1.231 2.328 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.255 1.226 1.935 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.866 0.704 2.894 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 5.833 0.977 1.772 0.00 0.00 -0.030 A ATOM 33 C LIG 1 5.512 1.909 0.776 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.398 2.161 -0.274 0.00 0.00 +0.005 A ATOM 35 C LIG 1 7.617 1.474 -0.356 0.00 0.00 -0.034 A ATOM 36 C LIG 1 7.936 0.540 0.638 0.00 0.00 +0.005 A ATOM 37 C LIG 1 7.050 0.289 1.689 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 8.582 1.766 -1.475 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 9.499 2.841 -1.114 0.00 0.00 -0.326 NA ATOM 40 H LIG 1 9.989 2.577 -0.261 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 8.950 3.664 -0.866 0.00 0.00 +0.119 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 2.375 -2.132 0.668 0.00 0.00 +0.174 C BRANCH 42 43 ATOM 43 C LIG 1 2.885 -1.525 -0.626 0.00 0.00 -0.017 A ATOM 44 C LIG 1 1.977 -1.204 -1.649 0.00 0.00 +0.006 A ATOM 45 C LIG 1 2.415 -0.636 -2.847 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.769 -0.386 -3.045 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.684 -0.708 -2.047 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.246 -1.273 -0.848 0.00 0.00 +0.006 A ENDBRANCH 42 43 BRANCH 42 49 ATOM 49 O LIG 1 3.429 -2.849 1.341 0.00 0.00 -0.385 OA ATOM 50 H LIG 1 3.022 -3.670 1.676 0.00 0.00 +0.210 HD ENDBRANCH 42 49 ENDBRANCH 26 42 ENDBRANCH 2 26 TORSDOF 16