REMARK Name = BDB006207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.129 -0.724 -0.330 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.085 0.186 -0.575 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.058 -0.259 0.244 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.365 0.011 0.666 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -1.704 -1.319 1.350 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -0.582 -2.193 1.416 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.486 -3.308 1.901 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.469 -1.500 0.710 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.677 -1.854 0.292 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.992 -1.621 1.917 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -3.190 -2.748 2.736 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -4.444 -3.044 3.289 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -4.624 -4.433 4.292 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -5.528 -2.219 3.032 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -6.737 -2.480 3.549 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.370 -1.101 2.230 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.115 -0.808 1.681 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.127 0.190 -0.661 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.713 1.417 -1.031 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.403 1.558 -2.241 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.524 0.475 -3.105 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.369 0.656 -4.591 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.965 -0.751 -2.769 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.277 -0.892 -1.560 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.307 0.398 -0.277 0.00 0.00 +0.145 A ATOM 26 C LIG 1 3.494 -0.663 -0.682 0.00 0.00 +0.107 A ATOM 27 C LIG 1 4.056 -1.748 -1.369 0.00 0.00 +0.031 A ATOM 28 C LIG 1 5.399 -1.712 -1.746 0.00 0.00 +0.002 A ATOM 29 C LIG 1 6.188 -0.610 -1.417 0.00 0.00 +0.004 A ATOM 30 C LIG 1 5.645 0.442 -0.678 0.00 0.00 +0.048 A BRANCH 25 32 ATOM 31 C LIG 1 3.953 0.995 1.913 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.864 1.401 0.544 0.00 0.00 -0.493 OA ENDBRANCH 25 32 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 1.056 1.242 -1.657 0.00 0.00 +0.032 C ATOM 34 C LIG 1 1.301 0.636 -3.043 0.00 0.00 +0.014 C ATOM 35 C LIG 1 1.932 2.465 -1.436 0.00 0.00 +0.014 C ENDBRANCH 2 33 BRANCH 4 36 ATOM 36 C LIG 1 -1.461 1.145 1.736 0.00 0.00 +0.064 C BRANCH 36 37 ATOM 37 C LIG 1 -0.584 2.377 1.532 0.00 0.00 +0.158 C BRANCH 37 38 ATOM 38 O LIG 1 0.711 2.129 2.059 0.00 0.00 -0.395 OA ATOM 39 H LIG 1 1.272 2.892 1.834 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 8