REMARK Name = BDB044913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.246 2.859 -0.043 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.982 2.107 -0.587 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.512 1.171 0.275 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.080 1.042 1.184 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.391 2.256 -1.736 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.736 0.389 -0.013 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -3.939 1.342 -0.222 0.00 0.00 +0.060 C BRANCH 7 8 ATOM 8 C LIG 1 -5.282 0.808 0.214 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -6.331 0.690 -0.711 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -7.596 0.217 -0.324 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -7.821 -0.132 1.026 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -9.085 -0.609 1.412 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -10.112 -0.742 0.476 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -9.890 -0.398 -0.854 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.776 0.005 1.952 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -8.641 0.080 -1.252 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -5.523 0.475 1.552 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -2.510 -0.590 -1.198 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -1.241 -1.264 -1.020 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -0.581 -0.547 -0.998 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -3.580 -1.688 -1.398 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 O LIG 1 -3.175 -2.468 -2.536 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 -2.232 -2.677 -2.376 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -3.737 -2.639 -0.199 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 C LIG 1 -4.690 -3.831 -0.444 0.00 0.00 -0.015 C ATOM 26 C LIG 1 -4.670 -4.766 0.769 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -6.126 -3.385 -0.722 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.374 2.266 -0.759 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.317 2.238 -1.772 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.485 1.770 -0.117 0.00 0.00 +0.234 C ATOM 31 O LIG 1 2.626 1.824 1.105 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 3.551 1.155 -1.046 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 4.763 0.907 -0.277 0.00 0.00 -0.288 N ATOM 34 H LIG 1 4.734 1.233 0.680 0.00 0.00 +0.151 HD ATOM 35 C LIG 1 5.990 0.886 -0.878 0.00 0.00 +0.303 C ATOM 36 N LIG 1 7.049 0.669 -0.025 0.00 0.00 -0.283 N ATOM 37 C LIG 1 6.930 0.268 1.381 0.00 0.00 +0.124 C ATOM 38 C LIG 1 8.184 -0.462 1.897 0.00 0.00 +0.103 C ATOM 39 N LIG 1 9.458 0.257 1.696 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 9.850 1.014 2.883 0.00 0.00 +0.105 C ATOM 41 C LIG 1 9.424 1.137 0.506 0.00 0.00 +0.103 C ATOM 42 C LIG 1 8.409 0.704 -0.566 0.00 0.00 +0.124 C ATOM 43 O LIG 1 6.123 1.038 -2.090 0.00 0.00 -0.253 OA ENDBRANCH 32 33 BRANCH 32 44 ATOM 44 C LIG 1 3.051 -0.097 -1.792 0.00 0.00 +0.035 C BRANCH 44 45 ATOM 45 C LIG 1 3.086 -1.430 -1.011 0.00 0.00 -0.009 C ATOM 46 C LIG 1 2.253 -1.404 0.283 0.00 0.00 +0.003 C ATOM 47 C LIG 1 1.781 -2.785 0.748 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.713 -3.894 0.282 0.00 0.00 +0.000 C ATOM 49 C LIG 1 2.800 -3.949 -1.242 0.00 0.00 +0.000 C ATOM 50 C LIG 1 2.629 -2.585 -1.916 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 51 ATOM 51 C LIG 1 0.143 4.378 -0.309 0.00 0.00 +0.015 C ATOM 52 C LIG 1 1.388 5.114 0.205 0.00 0.00 +0.010 C BRANCH 51 54 ATOM 53 C LIG 1 -1.325 4.848 1.777 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -1.141 5.011 0.274 0.00 0.00 +0.002 C ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 17