REMARK Name = BDB019341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 1.662 3.551 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.581 1.744 2.533 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.621 0.859 1.473 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.787 -0.052 1.419 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 2.677 2.581 3.007 0.00 0.00 +0.140 C ATOM 6 C LIG 1 2.536 2.532 4.526 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.029 2.499 4.732 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.436 1.352 2.099 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.860 0.604 1.707 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.832 2.196 3.003 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.320 3.275 3.332 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -2.587 1.766 1.336 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -3.679 -1.457 -1.332 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -2.659 -0.562 -1.672 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -2.327 0.491 -0.817 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.010 0.673 0.392 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.033 -0.220 0.733 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -4.368 -1.272 -0.126 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -6.471 -2.072 -2.835 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -5.214 -2.866 -2.865 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -4.024 -2.568 -2.215 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -2.857 -3.782 -2.565 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -4.008 -4.589 -3.540 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -5.195 -4.032 -3.620 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 3.136 1.344 5.044 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 2.748 0.578 4.585 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 2.728 1.015 0.385 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 2.667 -0.124 -0.546 0.00 0.00 -0.281 N ATOM 29 C LIG 1 1.702 -0.319 -1.525 0.00 0.00 +0.248 C ATOM 30 O LIG 1 0.863 0.450 -1.948 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 1.847 -1.696 -2.006 0.00 0.00 +0.043 A ATOM 32 C LIG 1 2.837 -2.317 -1.250 0.00 0.00 -0.018 A ATOM 33 C LIG 1 3.177 -3.637 -1.491 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.499 -4.314 -2.512 0.00 0.00 +0.015 A ATOM 35 C LIG 1 1.500 -3.667 -3.264 0.00 0.00 +0.019 A ATOM 36 BR LIG 1 0.611 -4.619 -4.637 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 1.157 -2.340 -3.016 0.00 0.00 +0.028 A ATOM 38 C LIG 1 3.363 -1.366 -0.231 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.832 2.420 -0.270 0.00 0.00 +0.012 C ATOM 40 C LIG 1 3.844 2.449 -1.420 0.00 0.00 +0.009 C ATOM 41 C LIG 1 1.516 3.072 -0.701 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8