REMARK Name = BDB046370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.946 0.468 0.082 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.124 1.460 0.705 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.464 1.843 0.032 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -1.552 1.037 -1.216 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.615 2.123 -0.944 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.834 1.579 -0.190 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.445 0.475 -0.736 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -4.033 0.022 -1.540 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.254 2.135 0.823 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.585 -0.176 -0.113 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -6.961 0.303 -0.646 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.224 1.771 -0.263 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -7.008 0.192 -2.185 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -8.093 -0.604 -0.089 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 -8.137 -0.745 1.350 0.00 0.00 -0.251 N ATOM 16 N LIG 1 -7.521 -1.780 1.945 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -7.750 -1.684 3.248 0.00 0.00 -0.132 NA ATOM 18 C LIG 1 -8.531 -0.578 3.464 0.00 0.00 +0.108 A ATOM 19 C LIG 1 -8.807 0.021 2.253 0.00 0.00 +0.136 A BRANCH 18 20 ATOM 20 C LIG 1 -8.973 -0.207 4.829 0.00 0.00 +0.214 C BRANCH 20 21 ATOM 21 O LIG 1 -10.337 -0.555 5.056 0.00 0.00 -0.389 OA ATOM 22 H LIG 1 -10.412 -1.498 4.829 0.00 0.00 +0.210 HD ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -3.069 2.912 -2.204 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -2.094 4.060 -2.495 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -3.235 2.068 -3.471 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 -0.133 -0.848 -0.116 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 -1.029 -1.950 -0.504 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 -0.516 -2.831 -0.487 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -1.754 -2.053 0.209 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 1.010 -0.688 -1.147 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 2.023 -1.862 -1.229 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 2.851 -1.786 -2.553 0.00 0.00 -0.014 C ATOM 33 C LIG 1 3.775 -2.993 -2.742 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.625 -0.486 -2.784 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 2.827 -2.104 0.078 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 5.987 -0.096 0.867 0.00 0.00 +0.162 A ATOM 37 C LIG 1 5.457 1.007 1.563 0.00 0.00 +0.162 A ATOM 38 C LIG 1 4.080 1.080 1.783 0.00 0.00 +0.049 A ATOM 39 C LIG 1 3.232 0.077 1.305 0.00 0.00 +0.007 A ATOM 40 C LIG 1 3.737 -1.011 0.588 0.00 0.00 -0.043 A ATOM 41 C LIG 1 5.126 -1.096 0.398 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 6.364 1.947 1.988 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 5.860 3.071 2.696 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 7.349 -0.103 0.699 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 7.934 -1.203 0.006 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 9.445 -0.991 -0.047 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 10.082 -1.059 1.337 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 10.488 -2.502 3.152 0.00 0.00 +0.193 C ATOM 49 O LIG 1 9.972 -2.394 1.832 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 24