REMARK Name = BDB043790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.909 -0.588 0.897 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.184 -1.136 0.423 0.00 0.00 -0.309 N ATOM 3 H LIG 1 2.166 -1.599 -0.480 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.260 -1.331 1.256 0.00 0.00 +0.227 C ATOM 5 O LIG 1 3.309 -0.891 2.403 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 4.434 -2.081 0.666 0.00 0.00 +0.180 C BRANCH 6 7 ATOM 7 C LIG 1 5.233 -1.169 -0.246 0.00 0.00 +0.152 C ATOM 8 O LIG 1 5.162 -1.263 -1.475 0.00 0.00 -0.296 OA BRANCH 7 9 ATOM 9 C LIG 1 6.116 -0.126 0.418 0.00 0.00 +0.110 C BRANCH 9 10 ATOM 10 C LIG 1 5.616 1.281 0.223 0.00 0.00 -0.040 A ATOM 11 C LIG 1 4.925 1.942 1.247 0.00 0.00 +0.004 A ATOM 12 C LIG 1 4.448 3.239 1.055 0.00 0.00 +0.000 A ATOM 13 C LIG 1 4.657 3.889 -0.159 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.341 3.240 -1.185 0.00 0.00 +0.000 A ATOM 15 C LIG 1 5.817 1.942 -0.996 0.00 0.00 +0.004 A ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 4.043 -3.380 -0.051 0.00 0.00 +0.241 C BRANCH 16 17 ATOM 17 O LIG 1 2.857 -3.952 0.532 0.00 0.00 -0.379 OA ATOM 18 H LIG 1 2.833 -4.892 0.256 0.00 0.00 +0.211 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 5.154 -4.422 0.053 0.00 0.00 +0.335 C ATOM 20 O LIG 1 4.972 -5.621 0.209 0.00 0.00 -0.248 OA BRANCH 19 21 ATOM 21 O LIG 1 6.399 -3.934 -0.095 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 6.977 -4.727 -0.065 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 -0.259 -1.251 0.116 0.00 0.00 +0.135 C BRANCH 23 24 ATOM 24 O LIG 1 -0.003 -2.660 0.005 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 0.637 -2.913 0.700 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -1.615 -1.046 0.800 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 -2.846 -1.222 -0.125 0.00 0.00 +0.080 C BRANCH 27 30 ATOM 28 N LIG 1 -5.006 -0.113 -0.393 0.00 0.00 -0.315 N ATOM 29 H LIG 1 -4.841 -0.256 -1.381 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -4.036 -0.489 0.513 0.00 0.00 +0.216 C ATOM 31 O LIG 1 -4.123 -0.266 1.716 0.00 0.00 -0.276 OA BRANCH 28 32 ATOM 32 C LIG 1 -6.166 0.659 0.007 0.00 0.00 +0.107 C BRANCH 32 33 ATOM 33 C LIG 1 -5.850 2.156 0.189 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -7.068 2.856 0.800 0.00 0.00 +0.009 C BRANCH 33 36 ATOM 35 C LIG 1 -4.997 4.253 -1.017 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -5.429 2.799 -1.149 0.00 0.00 +0.001 C ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 30 BRANCH 27 37 ATOM 37 C LIG 1 -3.297 -2.662 -0.500 0.00 0.00 -0.005 C ATOM 38 C LIG 1 -3.145 -3.683 0.628 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -2.639 -3.164 -1.788 0.00 0.00 +0.008 C ENDBRANCH 27 37 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 0.931 0.956 0.945 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 0.881 1.786 -0.358 0.00 0.00 -0.015 C ATOM 42 C LIG 1 -0.542 2.027 -0.865 0.00 0.00 +0.007 C ATOM 43 C LIG 1 1.774 1.268 -1.481 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 20