REMARK Name = BDB063654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.738 0.688 1.416 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -1.016 1.301 2.170 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -1.574 0.588 0.318 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -1.298 0.036 -0.751 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.056 -1.005 1.810 0.00 0.00 +0.003 A ATOM 6 C LIG 1 2.196 -1.303 0.761 0.00 0.00 +0.121 A ATOM 7 N LIG 1 0.955 -0.778 0.609 0.00 0.00 -0.240 NA ATOM 8 C LIG 1 0.527 0.102 1.526 0.00 0.00 +0.125 A ATOM 9 C LIG 1 1.305 0.449 2.626 0.00 0.00 +0.044 A ATOM 10 C LIG 1 2.581 -0.107 2.765 0.00 0.00 +0.013 A BRANCH 5 14 ATOM 11 N LIG 1 6.134 -2.872 1.568 0.00 0.00 -0.271 N ATOM 12 N LIG 1 6.603 -1.913 2.386 0.00 0.00 -0.179 NA ATOM 13 C LIG 1 5.542 -1.125 2.584 0.00 0.00 +0.143 A ATOM 14 C LIG 1 4.389 -1.571 1.897 0.00 0.00 +0.021 A ATOM 15 C LIG 1 4.809 -2.724 1.266 0.00 0.00 +0.116 A BRANCH 11 16 ATOM 16 C LIG 1 7.012 -3.925 1.104 0.00 0.00 +0.143 C BRANCH 16 17 ATOM 17 C LIG 1 7.327 -3.873 -0.394 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 8.252 -2.721 -0.815 0.00 0.00 +0.011 C BRANCH 18 19 ATOM 19 C LIG 1 7.551 -1.393 -1.110 0.00 0.00 +0.096 C BRANCH 19 22 ATOM 20 N LIG 1 6.175 -0.177 -2.676 0.00 0.00 -0.313 N ATOM 21 H LIG 1 6.083 0.496 -1.925 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 6.744 -1.401 -2.397 0.00 0.00 +0.213 C ATOM 23 O LIG 1 6.625 -2.382 -3.123 0.00 0.00 -0.276 OA BRANCH 20 24 ATOM 24 C LIG 1 5.316 0.024 -3.831 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 C LIG 1 3.852 -0.296 -3.531 0.00 0.00 +0.178 C BRANCH 25 27 ATOM 26 C LIG 1 1.957 0.517 -2.382 0.00 0.00 +0.194 C ATOM 27 O LIG 1 3.367 0.632 -2.552 0.00 0.00 -0.381 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 3 28 ATOM 28 C LIG 1 -3.010 1.179 0.523 0.00 0.00 +0.171 C BRANCH 28 29 ATOM 29 C LIG 1 -3.082 2.299 1.550 0.00 0.00 -0.022 A ATOM 30 C LIG 1 -2.521 3.560 1.288 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -2.561 4.569 2.251 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.162 4.332 3.485 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.727 3.087 3.757 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.688 2.076 2.796 0.00 0.00 +0.005 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 N LIG 1 -3.519 1.621 -0.796 0.00 0.00 -0.301 NA ATOM 36 H LIG 1 -3.118 0.994 -1.502 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -4.981 1.637 -0.896 0.00 0.00 +0.089 C BRANCH 37 38 ATOM 38 C LIG 1 -5.681 0.254 -0.967 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -5.212 -0.586 -2.162 0.00 0.00 +0.014 C BRANCH 38 40 ATOM 40 C LIG 1 -7.195 0.427 -0.971 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -7.938 0.063 0.164 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -9.326 0.222 0.189 0.00 0.00 +0.019 A ATOM 43 C LIG 1 -9.993 0.748 -0.921 0.00 0.00 +0.052 A ATOM 44 C LIG 1 -9.264 1.118 -2.054 0.00 0.00 +0.019 A ATOM 45 C LIG 1 -7.875 0.961 -2.078 0.00 0.00 +0.005 A BRANCH 43 46 ATOM 46 C LIG 1 -11.417 0.911 -0.895 0.00 0.00 +0.099 C ATOM 47 N LIG 1 -12.570 1.042 -0.869 0.00 0.00 -0.191 NA ENDBRANCH 43 46 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 3 28 TORSDOF 17