REMARK Name = BDB011272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.758 0.187 0.469 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.642 -0.660 0.527 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.463 0.138 0.590 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.935 -0.026 0.682 0.00 0.00 +0.154 C ATOM 5 N LIG 1 -2.319 1.407 0.819 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.232 2.291 0.780 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -1.231 3.506 0.868 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.078 1.449 0.636 0.00 0.00 +0.060 A ATOM 9 C LIG 1 1.309 1.506 0.541 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.590 -0.657 -0.531 0.00 0.00 -0.021 A ATOM 11 C LIG 1 -2.353 -0.178 -1.832 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.980 -0.763 -2.935 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -3.855 -1.829 -2.748 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 -4.628 -2.550 -4.105 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -4.112 -2.313 -1.468 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -3.485 -1.728 -0.364 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 19 ATOM 17 C LIG 1 5.104 -0.572 -1.054 0.00 0.00 +0.038 A ATOM 18 C LIG 1 3.775 -0.169 -0.896 0.00 0.00 +0.026 A ATOM 19 C LIG 1 3.149 -0.267 0.356 0.00 0.00 +0.041 A ATOM 20 C LIG 1 3.862 -0.769 1.465 0.00 0.00 +0.129 A ATOM 21 C LIG 1 5.184 -1.191 1.293 0.00 0.00 +0.047 A ATOM 22 C LIG 1 5.799 -1.096 0.040 0.00 0.00 +0.016 A BRANCH 17 26 ATOM 23 C LIG 1 6.063 0.733 -4.472 0.00 0.00 +0.128 C ATOM 24 N LIG 1 5.372 0.496 -3.230 0.00 0.00 -0.314 N ATOM 25 H LIG 1 4.795 1.243 -2.865 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 5.802 -0.491 -2.366 0.00 0.00 +0.244 C ATOM 27 O LIG 1 6.726 -1.256 -2.618 0.00 0.00 -0.270 OA ENDBRANCH 17 26 BRANCH 20 28 ATOM 28 O LIG 1 3.178 -0.839 2.652 0.00 0.00 -0.494 OA ATOM 29 C LIG 1 3.935 -1.100 3.826 0.00 0.00 +0.277 C ENDBRANCH 20 28 ENDBRANCH 1 19 BRANCH 5 30 ATOM 30 C LIG 1 -3.698 1.808 1.089 0.00 0.00 +0.082 C ATOM 31 C LIG 1 -3.865 2.432 2.478 0.00 0.00 +0.050 C ATOM 32 C LIG 1 -5.317 2.835 2.693 0.00 0.00 +0.161 C ATOM 33 O LIG 1 -5.762 3.716 1.664 0.00 0.00 -0.380 OA ATOM 34 C LIG 1 -5.692 3.129 0.366 0.00 0.00 +0.161 C ATOM 35 C LIG 1 -4.261 2.745 0.017 0.00 0.00 +0.050 C ENDBRANCH 5 30 BRANCH 2 36 ATOM 36 C LIG 1 0.700 -2.123 0.525 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -0.167 -2.771 1.604 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.423 -2.705 -0.859 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6