REMARK Name = BDB038771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.614 -0.647 1.284 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.405 0.866 1.062 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.825 1.448 1.039 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.739 2.445 0.879 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.360 1.610 0.798 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.164 0.887 0.796 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 -2.761 0.141 2.006 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -2.151 -0.089 3.043 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.066 -0.247 1.894 0.00 0.00 -0.328 N ATOM 10 H LIG 1 -4.491 -0.680 2.704 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -4.673 0.058 1.143 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -2.243 0.069 -0.505 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -3.507 0.300 -1.305 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -4.412 -0.751 -1.515 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.582 -0.542 -2.246 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.855 0.714 -2.783 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.955 1.761 -2.596 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.783 1.555 -1.865 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 1.298 -1.094 0.058 0.00 0.00 -0.302 N ATOM 20 H LIG 1 2.161 -0.605 -0.173 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.753 -1.923 -0.887 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -0.336 -2.477 -0.755 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 1.631 -2.110 -2.147 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 1.243 -3.368 -2.828 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 0.227 -3.342 -2.957 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 1.376 -4.134 -2.164 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.489 -0.945 -3.138 0.00 0.00 +0.058 C BRANCH 27 28 ATOM 28 C LIG 1 1.856 0.429 -2.576 0.00 0.00 +0.195 C BRANCH 28 29 ATOM 29 O LIG 1 3.063 0.325 -1.820 0.00 0.00 -0.272 OA BRANCH 29 30 ATOM 30 N LIG 1 3.288 1.576 -1.227 0.00 0.00 -0.235 N ATOM 31 H LIG 1 2.685 1.787 -0.418 0.00 0.00 +0.197 HD BRANCH 30 32 ATOM 32 C LIG 1 4.598 1.824 -0.935 0.00 0.00 +0.212 C ATOM 33 N LIG 1 4.949 2.555 0.064 0.00 0.00 -0.267 NA ATOM 34 H LIG 1 5.969 2.582 0.111 0.00 0.00 +0.190 HD BRANCH 32 35 ATOM 35 N LIG 1 5.501 1.272 -1.774 0.00 0.00 -0.369 N ATOM 36 H LIG 1 6.376 1.767 -1.869 0.00 0.00 +0.159 HD ATOM 37 H LIG 1 5.089 1.014 -2.663 0.00 0.00 +0.159 HD ENDBRANCH 32 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 38 ATOM 38 C LIG 1 1.503 -1.022 2.504 0.00 0.00 +0.015 C ATOM 39 C LIG 1 2.897 -0.378 2.513 0.00 0.00 +0.010 C BRANCH 38 41 ATOM 40 C LIG 1 0.672 0.551 4.403 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.810 -0.869 3.872 0.00 0.00 +0.002 C ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 16