REMARK Name = BDB011461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.855 -0.152 1.009 0.00 0.00 +0.206 C ATOM 2 C LIG 1 1.362 -1.493 1.585 0.00 0.00 +0.162 C ATOM 3 C LIG 1 1.066 -1.358 3.091 0.00 0.00 +0.210 C ATOM 4 O LIG 1 1.330 -2.636 3.703 0.00 0.00 -0.376 OA ATOM 5 C LIG 1 1.936 -3.486 2.724 0.00 0.00 +0.164 C ATOM 6 C LIG 1 2.428 -2.581 1.614 0.00 0.00 +0.081 C ATOM 7 O LIG 1 0.161 -2.033 0.998 0.00 0.00 -0.479 OA ATOM 8 C LIG 1 0.002 -1.851 -0.345 0.00 0.00 +0.143 A ATOM 9 C LIG 1 -0.272 -0.595 -0.909 0.00 0.00 +0.079 A ATOM 10 C LIG 1 -0.541 -0.532 -2.283 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.544 -1.690 -3.067 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -0.293 -2.930 -2.486 0.00 0.00 +0.004 A ATOM 13 N LIG 1 -0.279 0.586 -0.106 0.00 0.00 -0.262 N ATOM 14 C LIG 1 -0.032 -3.012 -1.121 0.00 0.00 +0.047 A ATOM 15 C LIG 1 0.666 0.812 0.889 0.00 0.00 +0.245 C ATOM 16 O LIG 1 0.588 1.752 1.686 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 18 ATOM 17 C LIG 1 3.511 0.584 -0.801 0.00 0.00 +0.230 C ATOM 18 N LIG 1 2.607 -0.275 -0.252 0.00 0.00 -0.299 N ATOM 19 H LIG 1 2.403 -1.056 -0.867 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 4.021 0.270 -1.881 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 3.864 1.912 -0.096 0.00 0.00 +0.137 C ATOM 22 C LIG 1 3.066 3.035 -0.754 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 6.132 1.325 0.568 0.00 0.00 +0.101 C ATOM 24 N LIG 1 5.307 2.202 -0.254 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 5.543 2.043 -1.239 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 13 26 ATOM 26 C LIG 1 -1.266 1.648 -0.375 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -2.713 1.178 -0.505 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.382 0.525 0.581 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -4.702 0.045 0.382 0.00 0.00 -0.016 A ATOM 30 C LIG 1 -5.380 -0.631 1.411 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -4.776 -0.827 2.648 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -3.498 -0.345 2.883 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 -5.706 -1.739 4.018 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 -5.340 0.250 -0.844 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -4.707 0.935 -1.879 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -2.817 0.326 1.864 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -3.406 1.408 -1.718 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 -2.723 2.095 -2.691 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -3.444 2.496 -3.850 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 13 26 TORSDOF 6