REMARK Name = BDB044170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.647 0.511 -1.582 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.214 -0.885 -0.740 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.644 -0.681 -1.637 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.991 -0.297 -0.446 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.496 -0.369 0.677 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.949 -1.730 0.211 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.608 -0.905 1.365 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 0.625 -0.438 2.293 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -0.242 -0.397 1.833 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 2.457 0.275 0.865 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C LIG 1 2.772 1.356 1.918 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N LIG 1 4.598 2.442 0.660 0.00 0.00 -0.315 N ATOM 13 H LIG 1 5.128 1.616 0.890 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 3.341 2.580 1.196 0.00 0.00 +0.216 C ATOM 15 O LIG 1 2.660 3.593 1.032 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 5.325 3.577 0.126 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 6.369 3.168 -0.912 0.00 0.00 +0.018 C BRANCH 17 19 ATOM 18 C LIG 1 8.299 2.876 0.736 0.00 0.00 +0.004 C ATOM 19 C LIG 1 7.491 2.263 -0.396 0.00 0.00 -0.002 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 20 ATOM 20 C LIG 1 3.554 0.870 3.167 0.00 0.00 -0.005 C ATOM 21 C LIG 1 3.840 2.026 4.134 0.00 0.00 +0.008 C ATOM 22 C LIG 1 4.839 0.080 2.909 0.00 0.00 +0.008 C ENDBRANCH 11 20 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 1.995 -2.584 -0.530 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 1.419 -3.523 -1.614 0.00 0.00 -0.015 C ATOM 25 C LIG 1 2.561 -4.274 -2.303 0.00 0.00 +0.007 C ATOM 26 C LIG 1 0.408 -4.524 -1.050 0.00 0.00 +0.007 C ENDBRANCH 23 24 ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -3.087 0.418 -1.335 0.00 0.00 -0.300 N ATOM 28 H LIG 1 -3.376 0.580 -0.373 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.854 -0.495 -2.045 0.00 0.00 +0.262 C ATOM 30 O LIG 1 -3.486 -0.966 -3.120 0.00 0.00 -0.271 OA BRANCH 29 31 ATOM 31 C LIG 1 -5.237 -0.816 -1.386 0.00 0.00 +0.210 C ATOM 32 C LIG 1 -5.948 -1.977 -2.100 0.00 0.00 +0.071 C BRANCH 31 33 ATOM 33 C LIG 1 -6.157 0.422 -1.474 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.921 0.856 -0.375 0.00 0.00 +0.008 A ATOM 35 C LIG 1 -7.758 1.969 -0.476 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.855 2.665 -1.678 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.120 2.246 -2.782 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.282 1.133 -2.684 0.00 0.00 +0.008 A ENDBRANCH 31 33 BRANCH 31 39 ATOM 39 O LIG 1 -5.070 -1.140 0.020 0.00 0.00 -0.444 OA BRANCH 39 40 ATOM 40 C LIG 1 -4.212 -2.137 0.376 0.00 0.00 +0.314 C ATOM 41 O LIG 1 -3.526 -2.774 -0.412 0.00 0.00 -0.250 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.273 -2.401 1.884 0.00 0.00 +0.059 C ATOM 43 C LIG 1 -3.040 -3.214 2.307 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -5.543 -3.213 2.172 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -4.298 -1.088 2.680 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 46 ATOM 46 C LIG 1 -1.173 1.971 -1.545 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.178 2.170 -2.149 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.179 2.899 -1.551 0.00 0.00 -0.348 N ATOM 49 H LIG 1 1.158 3.368 -0.650 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.264 2.859 -2.382 0.00 0.00 +0.196 A ATOM 51 N LIG 1 2.022 2.160 -3.466 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.719 1.760 -3.351 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21