REMARK Name = BDB051574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.346 -1.380 1.382 0.00 0.00 +0.043 C ATOM 2 C LIG 1 0.119 -1.650 0.494 0.00 0.00 +0.116 C ATOM 3 N LIG 1 -1.024 -0.863 0.963 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -1.571 0.079 0.100 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.595 0.819 0.634 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -3.148 0.341 1.326 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -1.156 0.259 -1.042 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 -1.289 -0.899 2.402 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -0.472 -1.963 3.126 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.026 -1.843 2.832 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.663 -2.011 0.820 0.00 0.00 +0.095 C BRANCH 11 12 ATOM 12 C LIG 1 3.892 -1.768 1.716 0.00 0.00 -0.014 A ATOM 13 C LIG 1 4.862 -2.776 1.885 0.00 0.00 +0.026 A ATOM 14 C LIG 1 5.996 -2.561 2.672 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 7.159 -3.816 2.856 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 6.196 -1.339 3.304 0.00 0.00 +0.020 A ATOM 17 C LIG 1 5.257 -0.324 3.143 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.120 -0.535 2.356 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 2.449 -3.438 0.779 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 1.927 -3.655 -0.011 0.00 0.00 +0.211 HD ENDBRANCH 11 19 BRANCH 11 21 ATOM 21 C LIG 1 3.015 -1.574 -0.634 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 3.058 -0.061 -0.890 0.00 0.00 +0.022 C BRANCH 22 23 ATOM 23 C LIG 1 3.439 0.272 -2.335 0.00 0.00 +0.107 C BRANCH 23 25 ATOM 24 C LIG 1 5.878 0.615 -2.261 0.00 0.00 +0.400 C ATOM 25 N LIG 1 4.794 -0.112 -2.651 0.00 0.00 -0.281 N ATOM 26 H LIG 1 4.994 -1.015 -3.057 0.00 0.00 +0.152 HD ATOM 27 O LIG 1 5.840 1.689 -1.681 0.00 0.00 -0.226 OA BRANCH 24 28 ATOM 28 O LIG 1 7.002 -0.054 -2.614 0.00 0.00 -0.451 OA BRANCH 28 30 ATOM 29 C LIG 1 8.671 1.541 -3.341 0.00 0.00 +0.048 C ATOM 30 C LIG 1 8.240 0.575 -2.253 0.00 0.00 +0.230 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 1 11 BRANCH 5 31 ATOM 31 C LIG 1 -3.320 1.806 -0.170 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -4.320 1.133 -1.143 0.00 0.00 +0.027 C BRANCH 32 33 ATOM 33 C LIG 1 -5.248 0.025 -0.587 0.00 0.00 -0.009 C ATOM 34 C LIG 1 -6.203 0.532 0.508 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -7.466 -0.316 0.608 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -8.277 -0.270 -0.687 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -7.413 -0.079 -1.934 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.016 -0.658 -1.744 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -3.914 2.905 0.750 0.00 0.00 +0.103 C BRANCH 39 40 ATOM 40 N LIG 1 -4.721 3.945 0.100 0.00 0.00 -0.317 NA ATOM 41 H LIG 1 -5.125 4.542 0.823 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -3.933 4.779 -0.800 0.00 0.00 +0.101 C ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 5 31 TORSDOF 14