REMARK Name = BDB037712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.737 2.212 0.270 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.261 1.224 0.296 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.031 -0.113 0.023 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.287 -0.773 0.099 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.240 0.121 0.407 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.340 -0.641 -0.268 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.100 0.494 -0.992 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.602 1.297 0.604 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.012 1.820 -0.196 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.020 2.524 -0.055 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.564 -2.208 -0.143 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.774 -2.758 0.274 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.047 -4.163 0.108 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.455 -4.437 0.553 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.057 -3.125 0.978 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.054 -4.678 -0.877 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.882 -2.110 1.015 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.723 -2.920 -0.697 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.511 -1.817 2.416 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.237 -1.587 3.522 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.423 2.431 1.016 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.566 2.054 1.975 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.381 3.291 2.318 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.881 3.901 1.129 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.845 4.345 0.258 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.986 3.176 -0.199 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.506 0.202 -1.261 0.00 0.00 -0.303 N ATOM 28 H LIG 1 4.195 0.767 -0.775 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.894 -0.641 -2.260 0.00 0.00 +0.217 C ATOM 30 O LIG 1 3.138 -1.278 -2.977 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 5.361 -0.746 -2.428 0.00 0.00 +0.087 C ATOM 32 C LIG 1 5.947 -0.567 -3.815 0.00 0.00 +0.106 C ATOM 33 C LIG 1 6.204 0.469 -2.748 0.00 0.00 +0.026 C BRANCH 32 34 ATOM 34 C LIG 1 7.004 -1.481 -4.304 0.00 0.00 +0.394 C ATOM 35 F LIG 1 6.470 -2.619 -4.797 0.00 0.00 -0.170 F ATOM 36 F LIG 1 7.868 -1.819 -3.319 0.00 0.00 -0.170 F ATOM 37 F LIG 1 7.715 -0.891 -5.291 0.00 0.00 -0.170 F ENDBRANCH 32 34 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 38 ATOM 38 C LIG 1 2.062 -1.083 1.000 0.00 0.00 -0.001 C ATOM 39 C LIG 1 3.103 -2.175 0.952 0.00 0.00 +0.004 C ATOM 40 C LIG 1 1.782 -2.432 1.618 0.00 0.00 +0.004 C ENDBRANCH 6 38 BRANCH 1 42 ATOM 41 C LIG 1 0.883 3.575 2.328 0.00 0.00 +0.025 C ATOM 42 C LIG 1 0.649 3.558 0.825 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 8