REMARK Name = BDB010114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.051 -2.234 -1.237 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -2.190 -1.154 -1.104 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.913 -1.644 -0.920 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.069 -3.017 -0.989 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.064 -3.898 -0.891 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.124 -3.301 -0.735 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.368 -1.972 -0.653 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 0.352 -1.094 -0.729 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -2.373 -3.365 -1.179 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.639 -0.588 -0.009 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -6.731 -1.380 -0.902 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -5.355 -1.451 -0.635 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.493 -2.157 -1.485 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -5.030 -2.819 -2.596 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -6.396 -2.748 -2.874 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.240 -2.020 -2.037 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.313 -4.220 -0.632 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.309 -5.439 -0.691 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.488 -3.567 -0.458 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.146 -4.289 -0.413 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 0.576 0.271 -0.622 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -0.181 0.737 -0.134 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 1.888 0.806 -0.209 0.00 0.00 +0.075 C BRANCH 23 24 ATOM 24 C LIG 1 2.332 0.298 1.167 0.00 0.00 +0.009 C ATOM 25 C LIG 1 3.174 1.265 2.058 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.417 0.693 3.272 0.00 0.00 +0.001 C ATOM 27 C LIG 1 1.264 0.373 2.304 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 2.933 0.590 -1.324 0.00 0.00 +0.024 C BRANCH 28 29 ATOM 29 C LIG 1 4.232 1.386 -1.143 0.00 0.00 +0.017 C BRANCH 29 30 ATOM 30 C LIG 1 5.386 0.498 -0.651 0.00 0.00 +0.084 C BRANCH 30 31 ATOM 31 N LIG 1 6.561 1.279 -0.228 0.00 0.00 -0.308 NA ATOM 32 C LIG 1 7.200 1.968 -1.350 0.00 0.00 +0.104 C ATOM 33 C LIG 1 7.532 0.400 0.430 0.00 0.00 +0.104 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 34 ATOM 34 C LIG 1 -2.548 0.246 -1.288 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -2.681 1.041 -0.004 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -2.630 0.479 1.280 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -2.752 1.281 2.420 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -2.942 2.662 2.305 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -2.996 3.229 1.024 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -2.870 2.429 -0.113 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -3.066 3.539 3.528 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -4.124 4.393 3.454 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.231 2.840 4.684 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.967 4.320 3.715 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13