REMARK Name = BDB055238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.183 -2.518 -0.149 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.316 -1.289 -0.093 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.288 -1.493 0.905 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.170 -1.543 -0.814 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.943 -1.040 -1.915 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.226 -0.209 -0.489 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 4.636 -0.428 0.112 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 5.516 -1.499 -0.574 0.00 0.00 -0.009 C ATOM 9 C LIG 1 6.022 -1.039 -1.958 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.375 -2.196 -2.897 0.00 0.00 +0.000 C ATOM 11 C LIG 1 6.901 -3.405 -2.137 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.879 -3.942 -1.131 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.874 -2.887 -0.658 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.635 1.184 -0.135 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 O LIG 1 3.469 2.212 -0.680 0.00 0.00 -0.379 OA ATOM 16 H LIG 1 3.113 3.055 -0.341 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.433 1.349 1.380 0.00 0.00 +0.338 C ATOM 18 O LIG 1 2.316 0.436 2.186 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 2.379 2.683 1.688 0.00 0.00 -0.460 OA BRANCH 19 21 ATOM 20 C LIG 1 1.543 4.378 3.143 0.00 0.00 +0.052 C ATOM 21 C LIG 1 2.193 3.001 3.079 0.00 0.00 +0.170 C ATOM 22 C LIG 1 3.545 3.005 3.783 0.00 0.00 +0.052 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.116 -2.231 -0.774 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -1.010 -1.780 -1.678 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -2.204 -1.913 -0.008 0.00 0.00 +0.217 C ATOM 26 O LIG 1 -2.298 -2.322 1.152 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.340 -1.114 -0.658 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -3.019 -0.484 -2.031 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -4.180 0.268 -2.660 0.00 0.00 -0.039 A ATOM 30 C LIG 1 -4.248 1.692 -2.729 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -5.397 2.287 -3.313 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -5.507 3.685 -3.393 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -4.503 4.517 -2.903 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -3.371 3.957 -2.329 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.429 1.483 -3.815 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -6.352 0.097 -3.747 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -3.244 2.568 -2.247 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -5.238 -0.505 -3.176 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.856 -0.095 0.381 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 C LIG 1 -2.794 0.900 0.838 0.00 0.00 +0.216 C ATOM 41 N LIG 1 -3.182 1.831 1.788 0.00 0.00 -0.297 N ATOM 42 C LIG 1 -4.525 1.942 2.369 0.00 0.00 +0.136 C ATOM 43 C LIG 1 -4.774 3.353 2.913 0.00 0.00 +0.179 C ATOM 44 O LIG 1 -3.823 3.762 3.907 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -2.523 3.175 3.751 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -2.195 2.777 2.310 0.00 0.00 +0.136 C ATOM 47 O LIG 1 -1.646 0.877 0.390 0.00 0.00 -0.276 OA ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 0.633 -3.967 -0.368 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 0.179 -4.922 0.692 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -0.959 -4.771 1.450 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -1.619 -3.998 1.409 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.022 -5.825 2.315 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -0.018 -6.653 2.142 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 0.723 -6.112 1.127 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17