REMARK Name = BDB053712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.822 0.737 0.187 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -0.890 2.107 -0.070 0.00 0.00 -0.280 N ATOM 3 C LIG 1 0.243 2.720 0.471 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.954 1.750 1.181 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.101 2.129 1.893 0.00 0.00 +0.121 A ATOM 6 N LIG 1 2.567 3.397 1.834 0.00 0.00 -0.263 NA ATOM 7 C LIG 1 1.900 4.298 1.087 0.00 0.00 +0.113 A ATOM 8 C LIG 1 0.740 4.030 0.380 0.00 0.00 +0.046 A ATOM 9 C LIG 1 0.287 0.506 0.993 0.00 0.00 +0.108 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 0.648 -0.767 1.600 0.00 0.00 +0.252 C ATOM 11 N LIG 1 1.849 -1.345 1.200 0.00 0.00 -0.295 N ATOM 12 C LIG 1 2.245 -2.610 1.820 0.00 0.00 +0.123 C ATOM 13 C LIG 1 3.758 -2.856 1.702 0.00 0.00 +0.100 C ATOM 14 N LIG 1 4.276 -2.849 0.323 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 5.226 -2.480 0.331 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 3.436 -2.059 -0.591 0.00 0.00 +0.100 C ATOM 17 C LIG 1 2.674 -0.896 0.072 0.00 0.00 +0.123 C ATOM 18 O LIG 1 -0.074 -1.276 2.454 0.00 0.00 -0.270 OA ENDBRANCH 9 10 BRANCH 2 19 ATOM 19 C LIG 1 -1.941 2.778 -0.776 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.368 4.047 -0.360 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -3.396 4.704 -1.041 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.006 4.100 -2.138 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.594 2.835 -2.552 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.569 2.171 -1.873 0.00 0.00 +0.026 A ENDBRANCH 2 19 BRANCH 1 25 ATOM 25 O LIG 1 -1.797 -0.081 -0.236 0.00 0.00 -0.438 OA BRANCH 25 28 ATOM 26 C LIG 1 -3.239 -2.144 1.072 0.00 0.00 +0.047 C ATOM 27 C LIG 1 -2.218 -2.424 0.007 0.00 0.00 -0.008 A ATOM 28 C LIG 1 -1.512 -1.376 -0.604 0.00 0.00 +0.136 A ATOM 29 C LIG 1 -0.587 -1.632 -1.618 0.00 0.00 +0.085 A ATOM 30 C LIG 1 -0.331 -2.946 -1.984 0.00 0.00 +0.127 A ATOM 31 F LIG 1 0.572 -3.196 -2.942 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -0.992 -4.003 -1.372 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -1.940 -3.743 -0.380 0.00 0.00 +0.010 A ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 4