REMARK Name = BDB057977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.253 -2.486 -0.256 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.348 -1.251 -0.547 0.00 0.00 -0.011 A ATOM 3 C LIG 1 0.429 -0.077 -0.546 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.812 -0.089 -0.268 0.00 0.00 -0.025 A ATOM 5 C LIG 1 2.612 1.232 -0.284 0.00 0.00 +0.031 C ATOM 6 C LIG 1 4.062 0.969 0.041 0.00 0.00 +0.038 A ATOM 7 C LIG 1 4.639 -0.253 0.319 0.00 0.00 +0.051 A ATOM 8 C LIG 1 3.867 -1.479 0.326 0.00 0.00 +0.196 C ATOM 9 O LIG 1 4.360 -2.575 0.570 0.00 0.00 -0.287 OA ATOM 10 C LIG 1 6.024 -0.032 0.567 0.00 0.00 +0.011 A ATOM 11 C LIG 1 6.251 1.339 0.431 0.00 0.00 +0.049 A ATOM 12 C LIG 1 7.515 1.917 0.608 0.00 0.00 +0.045 A ATOM 13 C LIG 1 8.582 1.067 0.935 0.00 0.00 +0.054 A ATOM 14 C LIG 1 8.383 -0.308 1.077 0.00 0.00 +0.019 A ATOM 15 C LIG 1 7.111 -0.867 0.896 0.00 0.00 +0.012 A ATOM 16 N LIG 1 5.045 1.923 0.111 0.00 0.00 -0.357 N ATOM 17 H LIG 1 4.916 2.914 -0.047 0.00 0.00 +0.166 HD ATOM 18 C LIG 1 2.032 2.201 0.770 0.00 0.00 +0.022 C ATOM 19 C LIG 1 2.524 1.873 -1.687 0.00 0.00 +0.022 C ATOM 20 C LIG 1 2.408 -1.338 0.016 0.00 0.00 +0.027 A ATOM 21 C LIG 1 1.632 -2.511 0.018 0.00 0.00 +0.016 A ENDROOT BRANCH 2 22 ATOM 22 C LIG 1 -1.756 -1.124 -0.855 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.665 -0.473 -0.052 0.00 0.00 +0.118 A ATOM 24 N LIG 1 -3.869 -0.501 -0.717 0.00 0.00 -0.256 N ATOM 25 N LIG 1 -3.800 -1.224 -1.864 0.00 0.00 -0.178 NA ATOM 26 C LIG 1 -2.510 -1.555 -1.962 0.00 0.00 +0.143 A BRANCH 24 27 ATOM 27 C LIG 1 -5.186 -0.017 -0.204 0.00 0.00 +0.134 C ATOM 28 C LIG 1 -6.229 -0.028 -1.343 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -5.576 -1.010 0.906 0.00 0.00 +0.046 C BRANCH 27 30 ATOM 30 C LIG 1 -5.036 1.460 0.292 0.00 0.00 +0.242 C ATOM 31 N LIG 1 -6.050 2.103 1.014 0.00 0.00 -0.306 N ATOM 32 C LIG 1 -7.217 1.476 1.614 0.00 0.00 +0.131 C ATOM 33 C LIG 1 -5.768 3.448 1.507 0.00 0.00 +0.131 C ATOM 34 O LIG 1 -4.019 2.106 0.004 0.00 0.00 -0.273 OA ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 2 22 BRANCH 1 36 ATOM 35 C LIG 1 -0.324 -4.601 -1.497 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -0.505 -3.795 -0.219 0.00 0.00 +0.032 C ENDBRANCH 1 36 BRANCH 13 37 ATOM 37 C LIG 1 9.892 1.620 1.125 0.00 0.00 +0.099 C ATOM 38 N LIG 1 10.949 2.076 1.277 0.00 0.00 -0.191 NA ENDBRANCH 13 37 TORSDOF 5