REMARK Name = BDB011213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.063 -0.058 0.997 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.309 -0.052 -0.186 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.982 -0.323 0.162 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.294 -0.499 -0.514 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.136 -0.848 0.671 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.397 -0.920 1.872 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.743 -1.262 2.990 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.054 -0.560 1.505 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.215 -0.393 2.051 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.512 -1.191 0.549 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.491 -0.792 1.486 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.224 0.126 2.650 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.824 -1.222 1.319 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.204 -1.987 0.220 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.251 -2.333 -0.726 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.707 -3.266 -2.099 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.922 -1.942 -0.568 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.815 0.738 -1.224 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.877 1.987 -0.578 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.377 3.110 -1.240 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.829 2.995 -2.552 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.444 4.378 -3.370 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.787 1.766 -3.207 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.285 0.642 -2.545 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.029 1.513 1.027 0.00 0.00 +0.129 A ATOM 26 C LIG 1 2.505 0.203 1.073 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.371 -0.890 1.225 0.00 0.00 +0.026 A ATOM 28 C LIG 1 4.750 -0.685 1.294 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.272 0.610 1.259 0.00 0.00 +0.016 A ATOM 30 C LIG 1 4.414 1.705 1.118 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.640 -1.853 1.475 0.00 0.00 +0.246 C ATOM 32 N LIG 1 6.717 -2.024 0.606 0.00 0.00 -0.304 N ATOM 33 C LIG 1 6.821 -1.416 -0.713 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.660 -3.091 0.891 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.392 -2.614 2.407 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 2.577 3.854 1.121 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.120 2.530 0.883 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.865 0.132 -1.528 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.565 1.511 -2.112 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.474 -0.986 -2.497 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6