REMARK Name = BDB046373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.742 -0.461 -1.073 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.159 -0.114 -2.344 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.486 -0.820 -2.568 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.887 0.582 -0.839 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 -2.653 0.817 -2.079 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 -3.069 -0.065 -2.380 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 -1.939 0.985 -2.800 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 -2.815 0.344 0.380 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 -4.192 -0.364 0.157 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 -4.027 -1.878 -0.174 0.00 0.00 -0.014 C ATOM 11 C LIG 1 -5.230 -2.462 -0.922 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -3.704 -2.752 1.040 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 -5.084 -0.057 1.396 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 C LIG 1 -6.551 -0.398 1.278 0.00 0.00 -0.043 A ATOM 15 C LIG 1 -7.341 0.156 0.259 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -8.703 -0.154 0.157 0.00 0.00 +0.162 A ATOM 17 C LIG 1 -9.290 -1.042 1.079 0.00 0.00 +0.162 A ATOM 18 C LIG 1 -8.509 -1.574 2.109 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -7.153 -1.249 2.211 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 -10.626 -1.302 0.902 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -11.231 -2.249 1.769 0.00 0.00 +0.277 C ENDBRANCH 17 20 BRANCH 16 22 ATOM 22 O LIG 1 -9.519 0.322 -0.838 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 -9.275 1.639 -1.339 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 -9.700 2.705 -0.329 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 -9.413 4.114 -0.828 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -10.129 4.350 -2.038 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 -9.914 5.668 -2.526 0.00 0.00 +0.193 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 0.344 -0.376 0.020 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 1.403 -1.500 0.182 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 3.517 -2.140 -1.011 0.00 0.00 -0.315 N ATOM 31 H LIG 1 3.893 -2.378 -1.924 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 2.194 -1.817 -1.087 0.00 0.00 +0.216 C ATOM 33 O LIG 1 1.663 -1.869 -2.197 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 4.428 -2.141 0.123 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 5.392 -0.923 0.167 0.00 0.00 +0.000 C ATOM 36 C LIG 1 6.309 -1.108 1.394 0.00 0.00 +0.014 C ATOM 37 C LIG 1 4.598 0.383 0.350 0.00 0.00 +0.014 C BRANCH 35 38 ATOM 38 C LIG 1 6.229 -0.888 -1.141 0.00 0.00 +0.153 C BRANCH 38 42 ATOM 39 C LIG 1 9.131 1.208 -1.174 0.00 0.00 +0.097 A ATOM 40 N LIG 1 8.133 2.043 -1.610 0.00 0.00 -0.133 NA ATOM 41 N LIG 1 7.000 1.355 -1.639 0.00 0.00 -0.065 NA ATOM 42 N LIG 1 7.270 0.114 -1.201 0.00 0.00 -0.251 N ATOM 43 C LIG 1 8.595 -0.040 -0.933 0.00 0.00 +0.134 A BRANCH 39 44 ATOM 44 C LIG 1 10.536 1.691 -1.039 0.00 0.00 +0.143 C BRANCH 44 45 ATOM 45 N LIG 1 11.022 1.504 0.345 0.00 0.00 -0.297 NA BRANCH 45 47 ATOM 46 C LIG 1 10.729 2.235 2.725 0.00 0.00 +0.020 C ATOM 47 C LIG 1 10.408 2.488 1.255 0.00 0.00 +0.081 C ENDBRANCH 45 47 BRANCH 45 48 ATOM 48 C LIG 1 12.493 1.483 0.391 0.00 0.00 +0.081 C ATOM 49 C LIG 1 13.207 2.782 0.027 0.00 0.00 +0.020 C ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 38 42 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 50 ATOM 50 C LIG 1 0.952 -2.826 0.858 0.00 0.00 -0.005 C ATOM 51 C LIG 1 -0.098 -3.620 0.086 0.00 0.00 +0.008 C ATOM 52 C LIG 1 0.478 -2.602 2.298 0.00 0.00 +0.008 C ENDBRANCH 29 50 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 26