REMARK Name = BDB042178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.395 -0.215 -0.262 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.163 -0.981 0.875 0.00 0.00 +0.251 C ATOM 3 O LIG 1 5.912 -1.783 1.395 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.830 -0.619 1.362 0.00 0.00 +0.077 A ATOM 5 C LIG 1 3.343 0.414 0.564 0.00 0.00 -0.015 A ATOM 6 C LIG 1 2.094 0.960 0.807 0.00 0.00 +0.011 A ATOM 7 C LIG 1 1.323 0.446 1.869 0.00 0.00 -0.030 A ATOM 8 C LIG 1 1.839 -0.602 2.666 0.00 0.00 +0.044 A ATOM 9 C LIG 1 3.101 -1.135 2.409 0.00 0.00 +0.136 A ATOM 10 F LIG 1 3.568 -2.128 3.174 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.350 0.776 -0.473 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.791 -0.363 -1.370 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.576 -0.353 -1.192 0.00 0.00 +0.219 C ATOM 14 N LIG 1 9.000 0.514 -0.298 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.637 1.106 0.217 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.660 0.761 -0.103 0.00 0.00 +0.240 C ATOM 17 O LIG 1 7.299 1.696 0.610 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.691 -0.103 -0.924 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.327 -1.449 -1.268 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.636 -1.213 -2.005 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.049 1.023 2.162 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -0.970 0.915 1.022 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -1.284 -0.500 0.712 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.645 -0.680 -0.001 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.771 -0.258 0.849 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 -3.411 0.858 1.736 0.00 0.00 +0.101 C ATOM 27 C LIG 1 -2.207 1.694 1.246 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -5.071 -0.100 0.144 0.00 0.00 +0.136 C BRANCH 28 29 ATOM 29 C LIG 1 -5.555 -1.395 -0.551 0.00 0.00 +0.063 A ATOM 30 N LIG 1 -5.002 -1.760 -1.742 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -5.431 -2.907 -2.313 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -6.386 -3.736 -1.755 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -6.937 -3.369 -0.535 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -6.517 -2.191 0.078 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.235 1.175 -0.700 0.00 0.00 -0.024 A ATOM 36 C LIG 1 -5.971 2.260 -0.183 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.131 3.441 -0.912 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.563 3.560 -2.176 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.839 2.499 -2.711 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.678 1.319 -1.980 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6