REMARK Name = BDB020645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.502 -0.746 0.470 0.00 0.00 +0.110 A ATOM 2 N LIG 1 -1.266 0.338 -0.426 0.00 0.00 -0.304 N ATOM 3 C LIG 1 -0.004 0.864 -0.689 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -0.130 1.895 -1.597 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -1.504 2.020 -1.907 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.107 0.284 -0.025 0.00 0.00 +0.039 A ATOM 7 C LIG 1 0.908 -0.733 0.838 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.174 1.061 -1.179 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -0.428 -1.283 1.109 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -0.512 -2.407 2.104 0.00 0.00 +0.048 C ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -2.072 2.996 -2.831 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -1.404 3.956 -3.563 0.00 0.00 +0.094 A ATOM 13 N LIG 1 -2.331 4.649 -4.296 0.00 0.00 -0.356 N ATOM 14 C LIG 1 -2.029 5.739 -5.195 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.582 4.151 -4.049 0.00 0.00 +0.086 A ATOM 16 C LIG 1 -3.451 3.121 -3.140 0.00 0.00 +0.027 A ENDBRANCH 5 11 BRANCH 7 17 ATOM 17 C LIG 1 2.131 -1.281 1.492 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.716 -0.403 2.369 0.00 0.00 -0.307 N ATOM 19 H LIG 1 2.333 0.530 2.479 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 2.538 -2.412 1.261 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.970 -0.682 3.029 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 C LIG 1 5.083 -0.034 2.259 0.00 0.00 +0.037 A ATOM 23 C LIG 1 5.193 1.450 2.455 0.00 0.00 +0.254 A ATOM 24 O LIG 1 4.399 2.076 3.151 0.00 0.00 -0.268 OA ATOM 25 N LIG 1 6.221 2.083 1.805 0.00 0.00 -0.326 N ATOM 26 H LIG 1 6.276 3.083 1.950 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 7.127 1.455 0.987 0.00 0.00 +0.016 A ATOM 28 C LIG 1 8.177 2.309 0.346 0.00 0.00 +0.063 C ATOM 29 C LIG 1 7.026 0.131 0.800 0.00 0.00 +0.024 A ATOM 30 C LIG 1 5.982 -0.646 1.455 0.00 0.00 -0.039 A ATOM 31 C LIG 1 6.014 -2.117 1.140 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 1 32 ATOM 32 N LIG 1 -2.823 -1.208 0.645 0.00 0.00 -0.313 N BRANCH 32 33 ATOM 33 C LIG 1 -3.360 -2.201 -0.330 0.00 0.00 +0.079 C ATOM 34 C LIG 1 -4.746 -1.874 -0.881 0.00 0.00 +0.050 C ATOM 35 C LIG 1 -5.151 -2.903 -1.935 0.00 0.00 +0.161 C ATOM 36 O LIG 1 -4.571 -4.192 -1.729 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -4.400 -4.510 -0.353 0.00 0.00 +0.161 C ATOM 38 C LIG 1 -3.332 -3.616 0.264 0.00 0.00 +0.050 C ENDBRANCH 32 33 BRANCH 32 40 ATOM 39 C LIG 1 -4.348 -1.250 2.605 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -3.743 -0.420 1.485 0.00 0.00 +0.103 C ENDBRANCH 32 40 ENDBRANCH 1 32 TORSDOF 7