REMARK Name = BDB060104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.933 -0.903 0.645 0.00 0.00 +0.170 A ATOM 2 N LIG 1 0.332 -1.127 0.301 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 0.995 -0.086 -0.185 0.00 0.00 +0.223 A ATOM 4 N LIG 1 0.431 1.105 -0.353 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 -0.840 1.251 0.004 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -1.558 0.257 0.510 0.00 0.00 -0.194 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.320 -0.265 -0.581 0.00 0.00 -0.295 N ATOM 8 C LIG 1 3.112 0.979 -0.662 0.00 0.00 +0.139 C ATOM 9 C LIG 1 4.569 0.669 -1.083 0.00 0.00 +0.136 C ATOM 10 O LIG 1 5.141 -0.247 -0.121 0.00 0.00 -0.370 OA ATOM 11 C LIG 1 4.478 -1.492 -0.440 0.00 0.00 +0.136 C ATOM 12 C LIG 1 4.586 -1.566 -1.961 0.00 0.00 +0.036 C ATOM 13 C LIG 1 4.648 -0.106 -2.394 0.00 0.00 +0.036 C ATOM 14 C LIG 1 3.011 -1.407 0.048 0.00 0.00 +0.139 C ENDBRANCH 3 7 BRANCH 1 18 ATOM 15 C LIG 1 -3.050 -4.291 1.954 0.00 0.00 +0.213 A ATOM 16 N LIG 1 -3.387 -3.124 2.500 0.00 0.00 -0.213 NA ATOM 17 C LIG 1 -2.713 -2.004 2.094 0.00 0.00 +0.122 A ATOM 18 C LIG 1 -1.694 -2.046 1.147 0.00 0.00 +0.064 A ATOM 19 C LIG 1 -1.426 -3.326 0.686 0.00 0.00 +0.128 A ATOM 20 N LIG 1 -2.073 -4.449 1.069 0.00 0.00 -0.222 NA BRANCH 15 21 ATOM 21 N LIG 1 -3.727 -5.415 2.370 0.00 0.00 -0.327 N ATOM 22 H LIG 1 -4.114 -5.278 3.292 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -3.162 -6.237 2.217 0.00 0.00 +0.145 HD ENDBRANCH 15 21 BRANCH 17 24 ATOM 24 C LIG 1 -3.133 -0.720 2.773 0.00 0.00 +0.390 C ATOM 25 F LIG 1 -2.091 0.025 3.241 0.00 0.00 -0.202 F ATOM 26 F LIG 1 -3.884 0.101 1.986 0.00 0.00 -0.202 F ENDBRANCH 17 24 ENDBRANCH 1 18 BRANCH 5 27 ATOM 27 N LIG 1 -1.429 2.492 -0.133 0.00 0.00 -0.295 N ATOM 28 C LIG 1 -2.865 2.603 0.139 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -3.316 4.059 -0.061 0.00 0.00 +0.179 C ATOM 30 O LIG 1 -3.082 4.561 -1.386 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -1.973 3.935 -2.049 0.00 0.00 +0.179 C ATOM 32 C LIG 1 -0.871 3.446 -1.095 0.00 0.00 +0.136 C ENDBRANCH 5 27 TORSDOF 5