REMARK Name = BDB044207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.534 0.224 -1.087 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.605 -0.666 -1.578 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.240 0.403 0.080 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.987 1.306 0.877 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.711 0.943 -1.336 0.00 0.00 +0.165 C BRANCH 5 8 ATOM 6 N LIG 1 -3.011 1.077 -0.483 0.00 0.00 -0.308 N ATOM 7 H LIG 1 -2.968 2.051 -0.759 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -1.855 0.321 -0.500 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.766 -0.763 0.075 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.157 0.738 0.366 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 C LIG 1 -5.452 1.270 -0.296 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 O LIG 1 -5.320 2.684 -0.499 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -6.032 2.936 -1.127 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -5.732 0.576 -1.641 0.00 0.00 +0.061 C BRANCH 14 15 ATOM 15 C LIG 1 -7.115 0.917 -2.190 0.00 0.00 +0.158 C BRANCH 15 16 ATOM 16 O LIG 1 -7.240 2.326 -2.346 0.00 0.00 -0.395 OA ATOM 17 H LIG 1 -8.107 2.489 -2.761 0.00 0.00 +0.209 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -3.908 1.317 1.777 0.00 0.00 +0.028 C BRANCH 18 20 ATOM 19 C LIG 1 -4.607 1.679 4.163 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -5.005 1.047 2.825 0.00 0.00 -0.015 C ATOM 21 C LIG 1 -5.273 -0.446 3.021 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 10 18 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 22 ATOM 22 C LIG 1 -1.069 0.926 -2.831 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 C LIG 1 -1.277 -0.454 -3.369 0.00 0.00 +0.061 A ATOM 24 N LIG 1 -0.286 -1.408 -3.258 0.00 0.00 -0.241 NA ATOM 25 C LIG 1 -0.794 -2.503 -3.776 0.00 0.00 +0.196 A ATOM 26 N LIG 1 -2.065 -2.297 -4.230 0.00 0.00 -0.351 N ATOM 27 H LIG 1 -2.658 -2.994 -4.660 0.00 0.00 +0.166 HD ATOM 28 C LIG 1 -2.387 -0.992 -3.983 0.00 0.00 +0.107 A ENDBRANCH 22 23 ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 3 29 ATOM 29 C LIG 1 2.334 -0.653 0.328 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 3.220 -0.144 1.369 0.00 0.00 -0.269 N ATOM 31 H LIG 1 2.784 0.207 2.213 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 4.378 0.501 1.060 0.00 0.00 +0.401 C ATOM 33 O LIG 1 4.912 0.510 -0.037 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 4.837 1.129 2.167 0.00 0.00 -0.446 OA BRANCH 34 35 ATOM 35 C LIG 1 6.073 1.833 2.007 0.00 0.00 +0.269 C BRANCH 35 36 ATOM 36 C LIG 1 5.810 3.291 1.728 0.00 0.00 -0.010 A ATOM 37 C LIG 1 5.500 4.173 2.773 0.00 0.00 +0.007 A ATOM 38 C LIG 1 5.253 5.522 2.509 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.303 5.999 1.200 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.594 5.126 0.152 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.844 3.778 0.414 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 1.668 -1.976 0.742 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 2.634 -3.149 0.767 0.00 0.00 -0.037 A ATOM 44 C LIG 1 3.034 -3.838 -0.415 0.00 0.00 -0.015 A ATOM 45 C LIG 1 3.950 -4.915 -0.298 0.00 0.00 -0.018 A ATOM 46 C LIG 1 4.369 -5.612 -1.444 0.00 0.00 +0.008 A ATOM 47 C LIG 1 3.902 -5.263 -2.710 0.00 0.00 +0.001 A ATOM 48 C LIG 1 3.006 -4.213 -2.844 0.00 0.00 +0.001 A ATOM 49 C LIG 1 4.441 -5.282 0.963 0.00 0.00 +0.008 A ATOM 50 C LIG 1 4.047 -4.602 2.110 0.00 0.00 +0.001 A ATOM 51 C LIG 1 2.575 -3.514 -1.713 0.00 0.00 +0.009 A ATOM 52 C LIG 1 3.152 -3.543 2.013 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 3 29 TORSDOF 19