REMARK Name = BDB010035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.068 -1.857 0.704 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.062 -1.236 -0.022 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.151 -1.625 0.511 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.202 -2.431 1.582 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.672 -3.035 2.398 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.942 -2.797 2.054 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.379 -2.032 1.027 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.498 -1.404 0.227 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.554 -2.537 1.709 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.040 -2.714 -2.229 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.446 -2.167 -0.965 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.069 -2.280 -0.721 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.502 -1.743 0.443 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.329 -1.117 1.381 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.696 -0.987 1.139 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.250 -1.500 -0.034 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.989 -3.450 2.917 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.801 -4.178 3.879 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.257 -3.158 2.540 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.808 -3.650 3.183 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.940 -0.614 -0.819 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.302 0.128 -1.061 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.342 -0.190 -0.944 0.00 0.00 +0.072 C ATOM 24 C LIG 1 4.259 -1.359 -1.302 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.868 0.582 0.276 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.086 1.859 0.699 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.073 2.683 -0.145 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.077 1.526 0.012 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.268 -0.331 -1.146 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 -1.060 1.123 -0.791 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -0.491 1.976 -1.743 0.00 0.00 +0.129 A ATOM 32 F LIG 1 -0.100 1.479 -2.924 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -0.290 3.330 -1.492 0.00 0.00 +0.051 A ATOM 34 C LIG 1 -0.680 3.881 -0.265 0.00 0.00 +0.058 A ATOM 35 C LIG 1 -1.268 3.042 0.693 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.467 1.681 0.429 0.00 0.00 +0.009 A BRANCH 34 37 ATOM 37 C LIG 1 -0.436 5.341 0.026 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -1.264 5.845 0.983 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.832 5.572 0.464 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.606 6.133 -1.069 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9