REMARK Name = BDB049113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.596 2.619 -1.022 0.00 0.00 +0.111 A ATOM 2 N LIG 1 1.633 1.244 -1.146 0.00 0.00 -0.323 N ATOM 3 C LIG 1 2.629 0.768 -0.318 0.00 0.00 +0.070 A ATOM 4 C LIG 1 3.159 1.910 0.270 0.00 0.00 +0.089 A ATOM 5 C LIG 1 4.204 1.790 1.195 0.00 0.00 +0.030 A ATOM 6 C LIG 1 4.686 0.512 1.510 0.00 0.00 +0.011 A ATOM 7 C LIG 1 4.147 -0.643 0.916 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.106 -0.518 -0.024 0.00 0.00 +0.036 A ATOM 9 N LIG 1 2.527 3.035 -0.185 0.00 0.00 -0.232 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 4.676 -1.972 1.265 0.00 0.00 +0.000 A ATOM 11 C LIG 1 3.949 -2.921 2.010 0.00 0.00 +0.049 A ATOM 12 CL LIG 1 2.356 -2.593 2.607 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 4.500 -4.173 2.309 0.00 0.00 +0.020 A ATOM 14 C LIG 1 5.782 -4.499 1.872 0.00 0.00 +0.001 A ATOM 15 C LIG 1 6.519 -3.575 1.137 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.971 -2.325 0.837 0.00 0.00 +0.010 A ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 C LIG 1 0.640 3.522 -1.736 0.00 0.00 +0.074 C BRANCH 17 19 ATOM 18 C LIG 1 -0.239 4.831 0.270 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.574 3.896 -0.884 0.00 0.00 +0.004 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 2 20 ATOM 20 C LIG 1 0.819 0.424 -2.033 0.00 0.00 +0.158 C BRANCH 20 21 ATOM 21 C LIG 1 -0.587 0.224 -1.523 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -1.681 0.527 -2.345 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -2.989 0.328 -1.893 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.235 -0.195 -0.616 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -2.140 -0.508 0.200 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -0.832 -0.307 -0.248 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 -4.608 -0.390 -0.135 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -5.269 -1.635 -0.153 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.571 -1.753 0.366 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -7.224 -0.643 0.900 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -6.585 0.592 0.919 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.291 0.716 0.408 0.00 0.00 +0.009 A BRANCH 28 33 ATOM 33 C LIG 1 -4.632 -2.839 -0.746 0.00 0.00 +0.337 C ATOM 34 O LIG 1 -3.892 -2.892 -1.708 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 -4.968 -3.955 -0.070 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 -4.473 -4.662 -0.535 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 8