REMARK Name = BDB064157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.494 2.904 0.621 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.763 2.213 0.895 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.965 0.913 0.474 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.082 0.293 -0.133 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.845 3.184 1.056 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.248 4.527 0.624 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.777 4.374 0.959 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.209 1.185 0.991 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.646 0.676 0.308 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.666 2.352 1.478 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.061 2.891 2.509 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.202 0.438 1.721 0.00 0.00 +0.139 C BRANCH 12 15 ATOM 13 C LIG 1 1.685 -2.352 0.672 0.00 0.00 +0.044 C ATOM 14 C LIG 1 2.899 -1.560 0.270 0.00 0.00 -0.045 A ATOM 15 C LIG 1 3.144 -0.265 0.771 0.00 0.00 -0.027 A ATOM 16 C LIG 1 4.288 0.428 0.339 0.00 0.00 +0.006 A ATOM 17 C LIG 1 5.192 -0.156 -0.551 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.966 -1.443 -1.040 0.00 0.00 -0.009 A ATOM 19 C LIG 1 3.821 -2.136 -0.624 0.00 0.00 +0.012 A BRANCH 18 20 ATOM 20 C LIG 1 5.920 -2.057 -1.961 0.00 0.00 +0.042 A ATOM 21 C LIG 1 7.255 -2.392 -1.776 0.00 0.00 +0.053 A ATOM 22 C LIG 1 8.053 -2.224 -0.532 0.00 0.00 +0.067 C ATOM 23 N LIG 1 7.878 -2.949 -2.885 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 7.022 -3.032 -3.877 0.00 0.00 +0.156 A ATOM 25 S LIG 1 5.441 -2.458 -3.562 0.00 0.00 -0.075 S ENDBRANCH 18 20 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -2.401 4.702 -0.783 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -2.046 5.578 -1.012 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.289 0.203 0.878 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -3.173 -0.585 2.223 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -4.512 -1.300 2.510 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -2.899 0.379 3.393 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -2.055 -1.645 2.200 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -3.626 -0.671 -0.245 0.00 0.00 -0.301 N ATOM 34 H LIG 1 -2.939 -1.372 -0.506 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.418 -0.218 -1.277 0.00 0.00 +0.251 C ATOM 36 O LIG 1 -5.090 0.806 -1.229 0.00 0.00 -0.272 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.367 -1.074 -2.504 0.00 0.00 +0.187 C ATOM 38 C LIG 1 -4.181 -0.434 -3.857 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -5.497 -1.064 -3.502 0.00 0.00 +0.053 C ATOM 40 F LIG 1 -3.724 -2.306 -2.358 0.00 0.00 -0.232 F ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 3 28 TORSDOF 9