REMARK Name = BDB010891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.522 0.230 -0.740 0.00 0.00 +0.142 A ATOM 2 N LIG 1 0.164 0.513 -0.678 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.026 1.871 -0.454 0.00 0.00 +0.114 A ATOM 4 C LIG 1 1.328 2.329 -0.334 0.00 0.00 +0.183 A ATOM 5 N LIG 1 1.668 3.602 -0.080 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 0.611 4.409 0.050 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.692 4.071 -0.063 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.013 2.786 -0.330 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.224 1.327 -0.520 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.890 5.831 0.341 0.00 0.00 +0.287 A ATOM 11 O LIG 1 2.202 6.170 0.446 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 2.177 7.502 0.711 0.00 0.00 +0.436 A ATOM 13 O LIG 1 3.148 8.218 0.881 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 0.860 7.864 0.744 0.00 0.00 -0.208 N ATOM 15 H LIG 1 0.511 8.796 0.920 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 0.043 6.804 0.509 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.431 2.498 -0.478 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.250 2.337 0.650 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.608 2.056 0.503 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -5.586 1.821 1.898 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.176 1.953 -0.764 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.383 2.141 -1.895 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.021 2.416 -1.751 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 2.124 -1.128 -1.034 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 2.997 -1.639 0.137 0.00 0.00 +0.030 C ATOM 26 C LIG 1 3.437 -3.090 -0.107 0.00 0.00 +0.034 C ATOM 27 C LIG 1 4.220 -3.639 1.086 0.00 0.00 +0.160 C ATOM 28 O LIG 1 4.861 -2.622 1.855 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 5.385 -1.579 1.040 0.00 0.00 +0.160 C ATOM 30 C LIG 1 4.247 -0.777 0.417 0.00 0.00 +0.034 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 2.188 -0.927 -3.419 0.00 0.00 +0.195 C ATOM 32 O LIG 1 2.934 -1.035 -2.215 0.00 0.00 -0.372 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -0.929 -0.432 -0.852 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -1.569 -0.902 0.470 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.626 -1.821 1.269 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -1.400 -2.701 2.243 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.331 -3.672 1.495 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -3.479 -4.108 2.407 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.853 -3.085 0.172 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.941 -1.563 0.214 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7