REMARK Name = BDB054871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.770 -1.649 -0.688 0.00 0.00 +0.094 A ATOM 2 N LIG 1 -0.110 -1.420 0.300 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 -1.027 -2.390 0.174 0.00 0.00 -0.263 N ATOM 4 H LIG 1 -1.774 -2.416 0.858 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 -0.796 -3.238 -0.874 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.383 -2.798 -1.431 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 4.165 0.914 -1.287 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.503 0.882 -0.054 0.00 0.00 +0.006 A ATOM 9 C LIG 1 2.397 0.048 0.136 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.937 -0.784 -0.895 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.613 -0.761 -2.123 0.00 0.00 +0.010 A ATOM 12 C LIG 1 3.718 0.077 -2.317 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 5.361 1.810 -1.484 0.00 0.00 +0.142 C BRANCH 13 16 ATOM 14 O LIG 1 6.810 2.131 0.959 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 7.168 1.327 0.111 0.00 0.00 +0.401 C ATOM 16 N LIG 1 6.574 1.141 -1.098 0.00 0.00 -0.277 N ATOM 17 H LIG 1 6.923 0.370 -1.648 0.00 0.00 +0.152 HD BRANCH 15 18 ATOM 18 O LIG 1 8.211 0.473 0.218 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 8.968 0.569 1.430 0.00 0.00 +0.269 C BRANCH 19 20 ATOM 20 C LIG 1 10.203 1.396 1.186 0.00 0.00 -0.010 A ATOM 21 C LIG 1 10.217 2.761 1.502 0.00 0.00 +0.007 A ATOM 22 C LIG 1 11.355 3.533 1.260 0.00 0.00 +0.000 A ATOM 23 C LIG 1 12.486 2.949 0.693 0.00 0.00 +0.000 A ATOM 24 C LIG 1 12.479 1.595 0.362 0.00 0.00 +0.000 A ATOM 25 C LIG 1 11.341 0.822 0.603 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 16 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 5 26 ATOM 26 N LIG 1 -1.548 -4.334 -1.251 0.00 0.00 -0.267 N ATOM 27 H LIG 1 -1.113 -4.994 -1.888 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 -2.766 -4.762 -0.773 0.00 0.00 +0.249 C ATOM 29 O LIG 1 -3.146 -5.913 -0.981 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.674 -3.844 -0.059 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -4.185 -4.224 1.181 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -5.049 -3.362 1.860 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.418 -2.132 1.304 0.00 0.00 +0.121 A ATOM 34 C LIG 1 -4.927 -1.774 0.048 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -4.061 -2.631 -0.640 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 O LIG 1 -6.269 -1.397 2.082 0.00 0.00 -0.491 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.658 -0.093 1.636 0.00 0.00 +0.244 C BRANCH 37 38 ATOM 38 C LIG 1 -7.901 -0.172 0.732 0.00 0.00 +0.125 C BRANCH 38 39 ATOM 39 N LIG 1 -8.267 1.111 0.104 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 -9.344 0.896 -0.891 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -9.803 2.219 -1.524 0.00 0.00 +0.175 C ATOM 42 O LIG 1 -10.263 3.138 -0.525 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -9.215 3.399 0.417 0.00 0.00 +0.175 C ATOM 44 C LIG 1 -8.739 2.103 1.096 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 12