REMARK Name = BDB011372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.014 -0.894 -0.819 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.196 -0.631 0.283 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.093 -0.742 -0.148 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.446 -0.579 0.435 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.278 -0.890 -0.772 0.00 0.00 -0.239 N ATOM 6 C LIG 1 -1.487 -1.254 -1.893 0.00 0.00 +0.255 C ATOM 7 O LIG 1 -1.812 -1.653 -2.998 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.124 -1.110 -1.457 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.191 -1.219 -1.901 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.671 -1.025 -0.747 0.00 0.00 +0.127 A ATOM 11 N LIG 1 -4.554 -1.040 -1.811 0.00 0.00 -0.253 N ATOM 12 C LIG 1 -4.349 -0.665 -3.191 0.00 0.00 +0.174 C ATOM 13 N LIG 1 -5.835 -1.266 -1.433 0.00 0.00 -0.175 NA ATOM 14 C LIG 1 -5.792 -1.302 -0.102 0.00 0.00 +0.062 A ATOM 15 C LIG 1 -7.034 -1.503 0.680 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -4.478 -1.130 0.373 0.00 0.00 +0.068 A ENDBRANCH 5 10 BRANCH 4 17 ATOM 17 C LIG 1 -1.705 0.810 0.991 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -1.640 1.954 0.176 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -1.867 3.225 0.709 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.162 3.366 2.062 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -2.437 4.930 2.721 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -2.232 2.246 2.887 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.005 0.974 2.355 0.00 0.00 +0.007 A ENDBRANCH 4 17 BRANCH 1 25 ATOM 24 C LIG 1 4.212 0.316 -1.028 0.00 0.00 +0.228 A ATOM 25 C LIG 1 3.473 -0.839 -0.834 0.00 0.00 +0.078 A ATOM 26 C LIG 1 4.236 -1.982 -0.722 0.00 0.00 +0.129 A ATOM 27 N LIG 1 5.585 -1.996 -0.745 0.00 0.00 -0.222 NA ATOM 28 C LIG 1 6.188 -0.819 -0.926 0.00 0.00 +0.216 A ATOM 29 N LIG 1 5.561 0.351 -1.053 0.00 0.00 -0.179 NA BRANCH 28 30 ATOM 30 N LIG 1 7.566 -0.810 -0.940 0.00 0.00 -0.327 N ATOM 31 H LIG 1 7.923 -1.622 -0.458 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 7.915 0.095 -0.661 0.00 0.00 +0.145 HD ENDBRANCH 28 30 BRANCH 24 34 ATOM 33 C LIG 1 4.341 2.615 -1.494 0.00 0.00 +0.279 C ATOM 34 O LIG 1 3.511 1.500 -1.190 0.00 0.00 -0.479 OA ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 1.574 -0.319 1.662 0.00 0.00 +0.081 C ATOM 36 C LIG 1 2.089 1.109 1.830 0.00 0.00 +0.030 C ATOM 37 C LIG 1 2.515 -1.343 2.296 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6