REMARK Name = BDB043798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.991 1.153 1.655 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.061 -0.114 1.161 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.903 -0.554 2.061 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.186 0.850 0.710 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.375 1.475 -0.335 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.266 -0.506 0.415 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.321 -2.051 0.399 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.372 -2.756 -0.487 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.713 -2.989 0.227 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.685 -3.778 -0.651 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.884 -3.113 -2.010 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.554 -2.886 -2.724 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.578 -2.093 -1.857 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.520 0.193 1.007 0.00 0.00 +0.156 C BRANCH 14 20 ATOM 15 N LIG 1 -5.270 2.754 0.045 0.00 0.00 -0.284 N ATOM 16 C LIG 1 -4.228 2.816 -0.875 0.00 0.00 +0.303 C ATOM 17 O LIG 1 -4.269 3.225 -2.021 0.00 0.00 -0.253 OA ATOM 18 N LIG 1 -3.095 2.318 -0.254 0.00 0.00 -0.292 N ATOM 19 H LIG 1 -2.254 2.128 -0.795 0.00 0.00 +0.151 HD ATOM 20 C LIG 1 -3.412 1.738 1.033 0.00 0.00 +0.122 C ATOM 21 C LIG 1 -4.769 2.382 1.355 0.00 0.00 +0.134 C BRANCH 15 23 ATOM 22 C LIG 1 -6.515 4.879 0.236 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -6.546 3.411 -0.154 0.00 0.00 +0.106 C ENDBRANCH 15 23 ENDBRANCH 14 20 BRANCH 14 24 ATOM 24 O LIG 1 -3.736 -0.254 2.357 0.00 0.00 -0.388 OA ATOM 25 H LIG 1 -4.051 -1.174 2.320 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 2.204 1.353 0.872 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.288 2.225 0.361 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.952 0.268 0.461 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.680 -0.879 0.812 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 4.137 0.610 -0.468 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 5.077 -0.503 -0.453 0.00 0.00 -0.269 N ATOM 32 H LIG 1 4.722 -1.404 -0.753 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 6.014 -0.609 0.528 0.00 0.00 +0.401 C ATOM 34 O LIG 1 6.346 0.294 1.279 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 6.487 -1.875 0.535 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 7.477 -2.293 1.509 0.00 0.00 +0.107 C ATOM 37 C LIG 1 6.937 -2.179 2.940 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.792 -1.525 1.331 0.00 0.00 +0.055 C ATOM 39 C LIG 1 7.727 -3.776 1.196 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 3.671 0.974 -1.888 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 3.069 -0.164 -2.682 0.00 0.00 -0.045 A ATOM 42 C LIG 1 1.686 -0.391 -2.674 0.00 0.00 +0.004 A ATOM 43 C LIG 1 1.137 -1.450 -3.397 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.962 -2.295 -4.136 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.338 -2.077 -4.157 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.889 -1.016 -3.436 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 0.643 2.358 2.548 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 0.725 3.687 1.867 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -0.126 4.101 0.869 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -0.873 3.565 0.442 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.273 5.346 0.476 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.312 5.757 1.163 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 1.595 4.744 2.038 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17