REMARK Name = BDB042162 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.644 0.098 -0.147 0.00 0.00 -0.222 N ATOM 2 C LIG 1 4.642 -0.827 -0.024 0.00 0.00 +0.255 C ATOM 3 O LIG 1 4.726 -2.019 0.203 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.384 -0.114 -0.230 0.00 0.00 +0.051 A ATOM 5 C LIG 1 3.689 1.214 -0.431 0.00 0.00 +0.052 A ATOM 6 C LIG 1 2.709 2.152 -0.647 0.00 0.00 +0.054 A ATOM 7 C LIG 1 1.389 1.691 -0.661 0.00 0.00 +0.145 A ATOM 8 C LIG 1 1.025 0.319 -0.466 0.00 0.00 +0.066 A ATOM 9 F LIG 1 0.437 2.619 -0.855 0.00 0.00 -0.204 F ATOM 10 C LIG 1 2.080 -0.585 -0.238 0.00 0.00 +0.039 A ATOM 11 C LIG 1 5.140 1.355 -0.346 0.00 0.00 +0.255 C ATOM 12 O LIG 1 5.726 2.416 -0.426 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 19 ATOM 13 O LIG 1 10.899 0.601 1.361 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.755 0.370 0.981 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.700 0.391 1.859 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.919 0.669 2.806 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.362 0.231 1.574 0.00 0.00 +0.240 C ATOM 18 O LIG 1 6.515 0.382 2.453 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.036 -0.207 0.143 0.00 0.00 +0.171 C ATOM 20 C LIG 1 8.032 0.411 -0.835 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.441 -0.012 -0.447 0.00 0.00 +0.098 C ENDBRANCH 1 19 BRANCH 8 22 ATOM 22 N LIG 1 -0.299 -0.101 -0.473 0.00 0.00 -0.322 N ATOM 23 C LIG 1 -0.746 -1.480 -0.157 0.00 0.00 +0.088 C ATOM 24 C LIG 1 -2.130 -1.376 0.555 0.00 0.00 +0.108 C ATOM 25 N LIG 1 -3.192 -0.821 -0.339 0.00 0.00 -0.285 NA ATOM 26 C LIG 1 -2.526 -0.275 -1.558 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -1.984 -1.503 -2.329 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -0.931 -2.234 -1.482 0.00 0.00 +0.025 C ATOM 29 C LIG 1 -1.314 0.660 -1.242 0.00 0.00 +0.124 C BRANCH 25 30 ATOM 30 C LIG 1 -4.033 0.176 0.383 0.00 0.00 +0.118 C BRANCH 30 31 ATOM 31 C LIG 1 -5.083 0.849 -0.510 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.945 0.100 -1.329 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.899 0.732 -2.128 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.009 2.120 -2.117 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.166 2.878 -1.307 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.211 2.248 -0.507 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -4.717 -0.408 1.630 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -5.319 -1.678 1.621 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -5.947 -2.180 2.763 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.988 -1.418 3.928 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.405 -0.153 3.953 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.776 0.351 2.812 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 25 30 ENDBRANCH 8 22 TORSDOF 5