REMARK Name = BDB010895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.475 -0.828 -0.275 0.00 0.00 +0.142 A ATOM 2 N LIG 1 -0.401 -0.013 -0.615 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.651 1.248 -0.105 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.795 1.077 0.658 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.368 2.037 1.399 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -1.716 3.200 1.343 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.615 3.482 0.612 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -0.068 2.510 -0.155 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.293 -0.180 0.533 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.270 4.302 2.157 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -1.590 5.477 2.095 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -2.289 6.305 2.916 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -2.021 7.468 3.153 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -3.332 5.570 3.406 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -4.037 5.905 4.049 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -3.320 4.300 2.925 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.064 2.910 -0.975 0.00 0.00 +0.022 A ATOM 18 C LIG 1 2.258 3.366 -0.400 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.322 3.743 -1.213 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 4.801 4.274 -0.526 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.163 3.664 -2.587 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.023 3.249 -3.188 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.000 2.906 -2.368 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.669 -2.245 -0.779 0.00 0.00 +0.187 C BRANCH 24 25 ATOM 25 C LIG 1 -3.054 -2.857 -0.459 0.00 0.00 +0.030 C ATOM 26 C LIG 1 -3.282 -3.131 1.041 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -4.761 -3.088 1.408 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -5.533 -3.646 0.348 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -5.555 -2.809 -0.808 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -4.232 -2.083 -1.064 0.00 0.00 +0.034 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -0.369 -4.252 -0.848 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -0.608 -3.011 -0.199 0.00 0.00 -0.372 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 0.779 -0.430 -1.357 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 2.084 -0.451 -0.536 0.00 0.00 +0.009 C ATOM 35 C LIG 1 3.295 -0.589 -1.479 0.00 0.00 +0.005 C ATOM 36 C LIG 1 4.484 -1.331 -0.864 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.646 -1.093 0.639 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.100 0.340 0.934 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.363 -1.450 1.411 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.107 -1.542 0.538 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7