REMARK Name = BDB045426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.390 -0.329 1.236 0.00 0.00 +0.055 C ATOM 2 C LIG 1 -2.691 -1.842 1.048 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -4.168 -2.100 0.677 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -5.081 -1.137 1.289 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -6.046 -1.397 1.092 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -4.832 0.235 0.845 0.00 0.00 +0.087 C ATOM 7 C LIG 1 -3.376 0.529 0.412 0.00 0.00 +0.038 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.818 0.412 0.421 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.341 0.384 1.730 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -0.016 0.150 1.981 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.919 -0.060 0.927 0.00 0.00 -0.041 A ATOM 12 C LIG 1 -0.428 -0.038 -0.385 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.926 0.201 -0.632 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 3.113 0.631 0.038 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 4.082 0.764 1.074 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 5.459 0.973 0.450 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 5.873 -0.203 -0.433 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 7.202 -0.029 -0.926 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 8.204 -0.474 -0.013 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 12.144 -0.343 -1.772 0.00 0.00 +0.000 A ATOM 21 C LIG 1 11.960 0.020 -0.437 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.682 -0.007 0.126 0.00 0.00 +0.006 A ATOM 23 C LIG 1 9.572 -0.386 -0.645 0.00 0.00 -0.022 A ATOM 24 C LIG 1 9.774 -0.752 -1.986 0.00 0.00 +0.006 A ATOM 25 C LIG 1 11.052 -0.727 -2.546 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -2.375 -2.520 2.282 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.318 -3.472 2.154 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -1.808 -4.758 1.535 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -1.160 -5.309 0.418 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -1.604 -6.512 -0.159 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -2.728 -7.172 0.390 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -3.173 -8.371 -0.192 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -2.511 -8.919 -1.291 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -1.404 -8.270 -1.833 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -3.375 -6.616 1.502 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -0.957 -7.071 -1.275 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -2.912 -5.428 2.075 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 BRANCH 7 38 ATOM 38 C LIG 1 -3.110 2.038 0.535 0.00 0.00 +0.165 C BRANCH 38 39 ATOM 39 O LIG 1 -3.994 2.734 -0.346 0.00 0.00 -0.378 OA BRANCH 39 40 ATOM 40 C LIG 1 -3.973 4.147 -0.111 0.00 0.00 +0.175 C BRANCH 40 41 ATOM 41 C LIG 1 -4.730 4.848 -1.252 0.00 0.00 +0.112 C BRANCH 41 42 ATOM 42 N LIG 1 -4.976 6.292 -1.132 0.00 0.00 -0.296 NA ATOM 43 C LIG 1 -3.753 7.088 -0.922 0.00 0.00 +0.112 C ATOM 44 C LIG 1 -4.085 8.589 -0.860 0.00 0.00 +0.175 C ATOM 45 O LIG 1 -5.032 8.867 0.184 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 -6.242 8.129 -0.042 0.00 0.00 +0.175 C ATOM 47 C LIG 1 -5.965 6.616 -0.087 0.00 0.00 +0.112 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 16