REMARK Name = BDB007113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.226 -1.077 -2.934 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -1.626 -0.340 -1.703 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.867 -0.220 -0.497 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.615 0.544 0.401 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.147 0.833 1.696 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.105 0.341 2.074 0.00 0.00 +0.015 A ATOM 7 C LIG 1 0.881 -0.410 1.191 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.796 0.882 -0.238 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.396 -0.708 -0.092 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -2.807 0.364 -1.520 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.944 0.559 -2.467 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.207 -0.901 1.659 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.159 -1.106 0.684 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.004 -0.718 -0.236 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.415 -1.069 2.855 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.523 -1.488 1.017 0.00 0.00 +0.100 C ATOM 17 C LIG 1 4.609 -2.954 1.453 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.432 -1.187 -0.163 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.331 -0.109 -0.092 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.171 0.216 -1.170 0.00 0.00 -0.044 A ATOM 21 C LIG 1 7.095 -0.557 -2.337 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.201 -1.623 -2.425 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.372 -1.935 -1.348 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 8.148 1.377 -1.098 0.00 0.00 +0.013 C ATOM 25 C LIG 1 7.422 2.712 -0.916 0.00 0.00 +0.012 C ATOM 26 C LIG 1 9.190 1.168 0.004 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.851 1.709 0.350 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -5.061 0.909 0.772 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -6.342 1.301 0.349 0.00 0.00 +0.051 A ATOM 30 C LIG 1 -7.481 0.586 0.734 0.00 0.00 +0.122 A ATOM 31 C LIG 1 -7.350 -0.513 1.580 0.00 0.00 +0.045 A ATOM 32 C LIG 1 -6.084 -0.905 2.019 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.949 -0.200 1.621 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 O LIG 1 -8.662 1.090 0.258 0.00 0.00 -0.481 OA BRANCH 34 35 ATOM 35 C LIG 1 -9.785 0.207 0.226 0.00 0.00 +0.349 C BRANCH 35 36 ATOM 36 C LIG 1 -10.636 0.317 1.482 0.00 0.00 +0.343 C ATOM 37 O LIG 1 -11.536 -0.459 1.767 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 -10.318 1.383 2.256 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -9.559 1.871 1.869 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10