REMARK Name = BDB028445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 -2.128 -0.994 0.00 0.00 -0.014 A ATOM 2 C LIG 1 -0.904 -1.502 -0.583 0.00 0.00 +0.019 A ATOM 3 C LIG 1 -1.360 -1.657 0.732 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -0.634 -2.443 1.623 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.112 -2.588 3.007 0.00 0.00 +0.272 A ATOM 6 N LIG 1 -2.265 -1.913 3.322 0.00 0.00 -0.242 N ATOM 7 H LIG 1 -2.609 -2.000 4.274 0.00 0.00 +0.192 HD ATOM 8 N LIG 1 -2.997 -1.138 2.477 0.00 0.00 -0.174 NA ATOM 9 O LIG 1 -0.504 -3.271 3.823 0.00 0.00 -0.266 OA ATOM 10 C LIG 1 0.543 -3.082 1.215 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -2.590 -1.006 1.245 0.00 0.00 +0.086 A ATOM 12 C LIG 1 1.000 -2.923 -0.093 0.00 0.00 +0.009 A ENDROOT BRANCH 1 18 ATOM 13 C LIG 1 1.967 -1.315 -2.683 0.00 0.00 +0.077 A ATOM 14 N LIG 1 1.976 -1.299 -4.062 0.00 0.00 -0.266 N ATOM 15 C LIG 1 2.981 -0.726 -4.930 0.00 0.00 +0.173 C ATOM 16 N LIG 1 0.898 -1.883 -4.619 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 0.153 -2.240 -3.574 0.00 0.00 +0.143 A ATOM 18 C LIG 1 0.766 -1.927 -2.344 0.00 0.00 +0.027 A BRANCH 13 22 ATOM 19 C LIG 1 3.704 2.132 0.610 0.00 0.00 +0.046 C ATOM 20 C LIG 1 3.905 0.896 -0.240 0.00 0.00 -0.025 A ATOM 21 C LIG 1 2.851 0.405 -1.055 0.00 0.00 +0.064 A ATOM 22 C LIG 1 3.033 -0.753 -1.845 0.00 0.00 +0.018 A ATOM 23 C LIG 1 4.268 -1.411 -1.823 0.00 0.00 +0.012 A ATOM 24 C LIG 1 5.316 -0.920 -1.048 0.00 0.00 +0.009 A ATOM 25 C LIG 1 5.152 0.232 -0.267 0.00 0.00 -0.011 A BRANCH 25 26 ATOM 26 C LIG 1 6.297 0.711 0.480 0.00 0.00 +0.020 A ATOM 27 C LIG 1 6.915 0.011 1.495 0.00 0.00 +0.116 A ATOM 28 N LIG 1 7.937 0.804 1.931 0.00 0.00 -0.274 N ATOM 29 C LIG 1 8.870 0.515 2.993 0.00 0.00 +0.172 C ATOM 30 N LIG 1 8.037 1.967 1.260 0.00 0.00 -0.179 NA ATOM 31 C LIG 1 7.038 1.907 0.376 0.00 0.00 +0.142 A ENDBRANCH 25 26 BRANCH 21 32 ATOM 32 C LIG 1 1.586 1.094 -1.087 0.00 0.00 +0.100 C ATOM 33 N LIG 1 0.565 1.648 -1.093 0.00 0.00 -0.191 NA ENDBRANCH 21 32 ENDBRANCH 13 22 ENDBRANCH 1 18 BRANCH 11 34 ATOM 34 C LIG 1 -3.410 -0.137 0.291 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 N LIG 1 -4.636 0.292 0.917 0.00 0.00 -0.275 N ATOM 36 H LIG 1 -4.748 0.164 1.915 0.00 0.00 +0.152 HD ATOM 37 C LIG 1 -5.605 0.963 0.245 0.00 0.00 +0.401 C ATOM 38 O LIG 1 -5.568 1.222 -0.947 0.00 0.00 -0.226 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.595 1.284 1.108 0.00 0.00 -0.445 OA BRANCH 39 40 ATOM 40 C LIG 1 -7.764 2.012 0.654 0.00 0.00 +0.107 C ATOM 41 C LIG 1 -8.555 1.207 -0.383 0.00 0.00 +0.055 C ATOM 42 C LIG 1 -7.388 3.404 0.134 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -8.632 2.178 1.911 0.00 0.00 +0.055 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 ENDBRANCH 11 34 TORSDOF 8