REMARK Name = BDB063625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.991 -0.919 -1.156 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -0.781 -1.921 -0.203 0.00 0.00 +0.121 A ATOM 3 N LIG 1 0.426 -2.446 0.132 0.00 0.00 -0.250 NA ATOM 4 C LIG 1 1.505 -1.933 -0.500 0.00 0.00 +0.125 A ATOM 5 C LIG 1 1.427 -0.919 -1.446 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.165 -0.412 -1.770 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.339 0.733 -2.199 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.997 0.347 -1.937 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.041 0.445 -2.968 0.00 0.00 -0.014 A ATOM 10 C LIG 1 -2.716 0.047 -2.725 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.352 -0.449 -1.473 0.00 0.00 +0.073 A ATOM 12 N LIG 1 -3.252 -0.555 -0.471 0.00 0.00 -0.254 NA ATOM 13 C LIG 1 -4.429 0.929 -4.229 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -5.747 1.311 -4.476 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.526 -0.153 -0.715 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -6.699 1.212 -3.467 0.00 0.00 +0.011 A BRANCH 7 22 ATOM 17 C LIG 1 -12.174 -3.280 -2.322 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -10.897 -2.586 -2.721 0.00 0.00 +0.213 C ATOM 19 N LIG 1 -10.223 -1.871 -1.739 0.00 0.00 -0.297 N ATOM 20 C LIG 1 -8.922 -1.296 -2.140 0.00 0.00 +0.146 C ATOM 21 C LIG 1 -8.493 -0.255 -1.168 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -7.379 0.622 -1.181 0.00 0.00 +0.098 A ATOM 23 N LIG 1 -7.355 1.386 -0.077 0.00 0.00 -0.170 NA ATOM 24 N LIG 1 -8.453 1.024 0.620 0.00 0.00 -0.264 N ATOM 25 C LIG 1 -9.139 0.014 0.018 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.359 -0.688 0.485 0.00 0.00 +0.074 C ATOM 27 C LIG 1 -10.486 -2.019 -0.289 0.00 0.00 +0.114 C ATOM 28 O LIG 1 -10.492 -2.660 -3.881 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 29 C LIG 1 -8.754 1.688 1.882 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -7.790 1.244 2.993 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.614 2.332 4.042 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -8.843 3.035 4.205 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -9.151 3.859 3.078 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -8.784 3.212 1.746 0.00 0.00 +0.055 C ENDBRANCH 24 29 ENDBRANCH 7 22 ENDBRANCH 1 11 BRANCH 4 35 ATOM 35 C LIG 1 2.829 -2.537 -0.149 0.00 0.00 +0.262 C ATOM 36 N LIG 1 3.623 -2.899 -1.230 0.00 0.00 -0.310 N ATOM 37 H LIG 1 3.203 -2.899 -2.151 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 3.170 -2.702 1.017 0.00 0.00 -0.269 OA BRANCH 36 39 ATOM 39 C LIG 1 4.836 -3.673 -1.044 0.00 0.00 +0.106 C BRANCH 39 40 ATOM 40 C LIG 1 6.090 -2.811 -0.942 0.00 0.00 +0.037 C BRANCH 40 41 ATOM 41 C LIG 1 6.176 -2.037 0.374 0.00 0.00 +0.103 C BRANCH 41 42 ATOM 42 N LIG 1 7.492 -1.400 0.472 0.00 0.00 -0.344 N ATOM 43 H LIG 1 7.742 -0.897 -0.376 0.00 0.00 +0.146 HD BRANCH 42 44 ATOM 44 C LIG 1 7.809 -0.652 1.610 0.00 0.00 +0.033 A ATOM 45 C LIG 1 9.034 0.001 1.685 0.00 0.00 +0.003 A ATOM 46 C LIG 1 10.134 0.078 0.678 0.00 0.00 +0.146 C ATOM 47 N LIG 1 11.175 0.817 1.378 0.00 0.00 -0.282 N ATOM 48 C LIG 1 10.735 1.290 2.604 0.00 0.00 +0.248 C ATOM 49 O LIG 1 11.303 2.044 3.369 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.403 0.718 2.826 0.00 0.00 +0.043 A ATOM 51 C LIG 1 8.602 0.818 3.945 0.00 0.00 +0.013 A ATOM 52 C LIG 1 7.387 0.141 3.909 0.00 0.00 +0.003 A ATOM 53 C LIG 1 7.008 -0.595 2.765 0.00 0.00 +0.023 A BRANCH 47 54 ATOM 54 C LIG 1 12.368 1.294 0.689 0.00 0.00 +0.163 C ATOM 55 C LIG 1 12.144 2.694 0.100 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.057 3.088 -0.324 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.270 3.471 -0.053 0.00 0.00 -0.255 N ATOM 58 H LIG 1 13.126 4.379 -0.473 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.576 3.108 0.153 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.498 3.841 -0.196 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.817 1.735 0.734 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.628 1.264 1.555 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 4 35 TORSDOF 10