REMARK Name = BDB044807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.359 -0.879 -2.869 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.489 -0.327 -1.811 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.279 -1.117 -1.209 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.452 0.161 -2.575 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.418 1.303 -3.023 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.551 0.538 -1.292 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.939 -0.129 -1.459 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 5.353 -1.441 -0.753 0.00 0.00 -0.015 C ATOM 9 C LIG 1 4.356 -2.590 -0.857 0.00 0.00 +0.007 C ATOM 10 C LIG 1 5.818 -1.252 0.691 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 3.148 1.057 0.112 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 2.818 -0.070 0.935 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 2.825 0.243 1.863 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 4.219 1.948 0.747 0.00 0.00 +0.131 C BRANCH 14 16 ATOM 15 N LIG 1 3.468 2.571 3.026 0.00 0.00 -0.184 N ATOM 16 C LIG 1 3.564 2.939 1.690 0.00 0.00 +0.240 C ATOM 17 O LIG 1 3.139 4.014 1.258 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 2.443 3.211 3.835 0.00 0.00 +0.166 C BRANCH 15 20 ATOM 19 C LIG 1 4.637 0.888 4.098 0.00 0.00 +0.227 C ATOM 20 O LIG 1 3.500 1.175 3.279 0.00 0.00 -0.281 OA ENDBRANCH 15 20 ENDBRANCH 14 16 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -0.853 -0.195 -3.337 0.00 0.00 -0.303 N ATOM 22 H LIG 1 -0.736 0.359 -4.183 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -1.860 0.327 -2.575 0.00 0.00 +0.217 C ATOM 24 O LIG 1 -2.645 1.094 -3.131 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 -2.027 -0.126 -1.125 0.00 0.00 +0.084 C BRANCH 25 26 ATOM 26 C LIG 1 -2.631 -1.551 -1.151 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 -2.671 -2.224 0.209 0.00 0.00 -0.039 A ATOM 28 C LIG 1 -3.865 -2.380 0.972 0.00 0.00 -0.015 A ATOM 29 C LIG 1 -3.779 -2.999 2.248 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -4.932 -3.170 3.032 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -6.179 -2.747 2.580 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.285 -2.134 1.340 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.538 -3.440 2.733 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -1.382 -3.295 1.976 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.148 -1.954 0.548 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -1.448 -2.696 0.724 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 -2.939 0.852 -0.347 0.00 0.00 +0.048 C BRANCH 37 38 ATOM 38 C LIG 1 -2.434 2.256 -0.021 0.00 0.00 -0.039 A ATOM 39 C LIG 1 -3.315 3.192 0.611 0.00 0.00 -0.015 A ATOM 40 C LIG 1 -2.848 4.504 0.888 0.00 0.00 -0.018 A ATOM 41 C LIG 1 -3.702 5.449 1.489 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -5.007 5.117 1.843 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.479 3.836 1.594 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -1.532 4.861 0.564 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -0.669 3.939 -0.020 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.648 2.892 0.986 0.00 0.00 +0.009 A ATOM 47 C LIG 1 -1.117 2.651 -0.313 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 48 ATOM 48 C LIG 1 0.884 -1.858 -3.934 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.024 -3.024 -4.141 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -1.275 -2.915 -4.704 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -1.731 -2.063 -5.001 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -1.825 -4.166 -4.738 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -1.007 -5.065 -4.243 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 0.115 -4.371 -3.870 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17