REMARK Name = BDB044873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.031 1.138 0.191 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.215 0.136 -0.336 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.107 0.696 -1.175 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.046 -0.014 0.392 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.874 -0.913 1.211 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.247 -0.919 -0.435 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 4.271 -0.468 -1.510 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 5.374 -1.468 -1.921 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.827 -2.764 -2.544 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.239 -2.556 -3.938 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.239 -1.889 -4.878 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.800 -0.596 -4.295 0.00 0.00 +0.000 C ATOM 13 C LIG 1 6.373 -0.809 -2.894 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.845 -1.371 0.938 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 5.222 1.765 2.282 0.00 0.00 -0.264 N ATOM 16 C LIG 1 6.188 1.328 1.393 0.00 0.00 +0.403 C ATOM 17 O LIG 1 7.144 1.965 0.989 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 5.889 0.059 0.970 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 4.748 -0.393 1.712 0.00 0.00 +0.225 C ATOM 20 C LIG 1 4.093 0.888 2.175 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 4.273 3.438 3.852 0.00 0.00 +0.024 C ATOM 22 C LIG 1 5.085 3.176 2.596 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 4.543 -2.616 0.740 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 4.885 -2.920 1.598 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.324 0.629 0.349 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -1.957 1.146 0.949 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -1.887 -0.225 -0.570 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -1.263 -0.652 -1.541 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.363 -0.593 -0.295 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 -3.838 -1.369 -1.438 0.00 0.00 -0.304 N ATOM 31 H LIG 1 -3.135 -1.714 -2.085 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -5.179 -1.438 -1.753 0.00 0.00 +0.215 C ATOM 33 O LIG 1 -6.028 -0.871 -1.076 0.00 0.00 -0.276 OA BRANCH 32 34 ATOM 34 C LIG 1 -5.437 -2.219 -3.034 0.00 0.00 +0.117 C BRANCH 34 35 ATOM 35 C LIG 1 -6.891 -2.643 -3.337 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -6.914 -3.333 -4.717 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -7.862 -1.454 -3.383 0.00 0.00 +0.027 C BRANCH 35 38 ATOM 38 N LIG 1 -7.362 -3.624 -2.349 0.00 0.00 -0.325 NA ATOM 39 H LIG 1 -8.341 -3.851 -2.516 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 -6.843 -4.497 -2.433 0.00 0.00 +0.119 HD ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 -3.533 -1.380 1.021 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -3.439 -0.511 2.256 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -4.444 0.420 2.544 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -4.318 1.294 3.629 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -3.187 1.240 4.443 0.00 0.00 +0.120 A ATOM 46 C LIG 1 -2.195 0.295 4.174 0.00 0.00 +0.046 A ATOM 47 C LIG 1 -2.321 -0.582 3.095 0.00 0.00 +0.007 A BRANCH 45 48 ATOM 48 O LIG 1 -2.915 2.078 5.489 0.00 0.00 -0.495 OA ATOM 49 C LIG 1 -4.007 2.844 5.987 0.00 0.00 +0.277 C ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 0.372 2.213 1.241 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -0.620 3.325 1.297 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -1.406 3.574 2.398 0.00 0.00 -0.348 N ATOM 53 H LIG 1 -1.415 3.061 3.271 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -2.205 4.641 2.099 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -1.974 5.091 0.888 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -0.988 4.288 0.381 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19