REMARK Name = BDB043378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.711 0.687 0.154 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.246 -0.289 0.367 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.221 -1.145 -0.173 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.665 1.767 0.743 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.388 -0.058 1.249 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.072 -1.382 1.654 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 1.354 -2.167 2.781 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.006 -2.737 2.347 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.648 -3.601 3.432 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.284 -4.711 3.901 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.623 -4.148 4.359 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.275 -3.303 3.269 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 2.361 1.020 0.665 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 3.480 1.245 1.522 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 3.123 1.521 2.388 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.862 0.829 -0.780 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 3.723 -0.411 -1.110 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 5.001 -0.599 -0.278 0.00 0.00 +0.216 C ATOM 19 N LIG 1 5.672 0.552 0.067 0.00 0.00 -0.315 N ATOM 20 H LIG 1 5.041 1.291 0.368 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.428 -1.724 -0.023 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 6.908 0.499 0.832 0.00 0.00 +0.105 C BRANCH 22 23 ATOM 23 C LIG 1 8.107 0.134 -0.041 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 9.434 0.167 0.733 0.00 0.00 +0.086 C BRANCH 24 25 ATOM 25 N LIG 1 9.732 1.467 1.354 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 10.867 1.373 2.301 0.00 0.00 +0.112 C ATOM 27 C LIG 1 12.245 1.257 1.626 0.00 0.00 +0.175 C ATOM 28 O LIG 1 12.473 2.339 0.714 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 11.437 2.396 -0.275 0.00 0.00 +0.175 C ATOM 30 C LIG 1 10.047 2.531 0.374 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 31 ATOM 31 C LIG 1 4.034 -0.474 -2.638 0.00 0.00 -0.005 C ATOM 32 C LIG 1 4.992 0.608 -3.139 0.00 0.00 +0.008 C ATOM 33 C LIG 1 4.553 -1.855 -3.057 0.00 0.00 +0.008 C ENDBRANCH 17 31 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.842 0.300 -0.833 0.00 0.00 +0.205 C BRANCH 34 35 ATOM 35 O LIG 1 -2.715 1.411 -1.026 0.00 0.00 -0.355 OA BRANCH 35 36 ATOM 36 C LIG 1 -4.091 1.200 -0.684 0.00 0.00 +0.209 C BRANCH 36 37 ATOM 37 C LIG 1 -4.959 2.063 -1.640 0.00 0.00 +0.245 C ATOM 38 N LIG 1 -6.324 1.786 -1.738 0.00 0.00 -0.299 N ATOM 39 C LIG 1 -7.156 2.723 -2.494 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -8.584 2.740 -1.970 0.00 0.00 +0.050 C ATOM 41 C LIG 1 -9.242 1.359 -2.066 0.00 0.00 +0.124 C ATOM 42 C LIG 1 -8.217 0.220 -2.037 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -6.988 0.591 -1.212 0.00 0.00 +0.110 C ATOM 44 O LIG 1 -4.468 2.990 -2.291 0.00 0.00 -0.273 OA BRANCH 41 45 ATOM 45 O LIG 1 -10.140 1.153 -0.970 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 -11.333 1.927 -1.064 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 -12.189 1.593 0.023 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 -13.364 2.392 0.021 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 -4.360 1.644 0.765 0.00 0.00 +0.076 C BRANCH 49 50 ATOM 50 C LIG 1 -4.113 0.565 1.798 0.00 0.00 -0.044 A ATOM 51 C LIG 1 -4.950 -0.557 1.880 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -4.732 -1.540 2.848 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.679 -1.408 3.751 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -2.844 -0.295 3.685 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -3.062 0.687 2.718 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 -1.252 -0.069 -2.208 0.00 0.00 +0.041 C BRANCH 56 57 ATOM 57 C LIG 1 -2.290 -0.434 -3.277 0.00 0.00 +0.003 C BRANCH 57 59 ATOM 58 C LIG 1 -4.039 -2.064 -4.069 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -3.033 -1.737 -2.975 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 25