REMARK Name = BDB011291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.213 -0.985 -0.590 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.211 -0.030 -0.788 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.981 -0.694 -0.746 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.419 -0.342 -0.846 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.010 -1.703 -0.694 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -2.031 -2.722 -0.571 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.152 -3.934 -0.543 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.771 -2.029 -0.581 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.601 -2.238 -0.486 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.413 -1.941 -0.732 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.005 -3.014 -0.044 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.272 -3.782 0.778 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.384 -3.236 -0.105 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.103 -4.543 0.758 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.202 -2.385 -0.844 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.638 -1.301 -1.511 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.258 -1.077 -1.449 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.303 -0.313 0.637 0.00 0.00 +0.228 A ATOM 19 C LIG 1 2.645 -0.716 -0.508 0.00 0.00 +0.078 A ATOM 20 C LIG 1 3.475 -0.913 -1.586 0.00 0.00 +0.129 A ATOM 21 N LIG 1 4.806 -0.689 -1.566 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 5.356 -0.270 -0.414 0.00 0.00 +0.220 A ATOM 23 N LIG 1 4.630 -0.077 0.699 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 6.726 0.001 -0.380 0.00 0.00 -0.306 N ATOM 25 C LIG 1 7.490 -0.638 -1.440 0.00 0.00 +0.132 C ATOM 26 C LIG 1 7.310 -0.020 0.951 0.00 0.00 +0.132 C ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 3.308 0.242 2.920 0.00 0.00 +0.279 C ATOM 28 O LIG 1 2.543 -0.141 1.782 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.876 0.632 0.227 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.801 0.308 1.593 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.218 1.218 2.568 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.716 2.468 2.193 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -3.795 2.803 0.838 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -3.378 1.892 -0.137 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -4.142 3.405 3.191 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.488 4.170 3.992 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 0.340 1.408 -1.029 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.693 2.194 0.231 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.258 1.764 -2.199 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7