REMARK Name = BDB010583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.853 0.668 0.306 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.852 -0.143 -0.190 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.469 0.643 -1.154 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.489 0.236 -1.925 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.856 -1.022 -1.677 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -3.336 -1.871 -0.761 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.919 1.886 -1.219 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -2.317 -1.435 0.015 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -0.975 1.901 -0.311 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.973 -1.573 -2.478 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.373 -2.836 -2.256 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.997 -3.485 -1.585 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.385 -3.078 -3.099 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.009 -4.123 -3.187 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.605 -1.950 -3.849 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.649 -0.977 -3.405 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.825 -2.373 1.012 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.986 -3.434 0.641 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -0.514 -4.328 1.601 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.537 -5.606 1.129 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.881 -4.192 2.937 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.732 -3.156 3.318 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.204 -2.255 2.360 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.150 2.937 -0.012 0.00 0.00 -0.289 N ATOM 25 C LIG 1 0.206 3.841 -1.166 0.00 0.00 +0.180 C ATOM 26 C LIG 1 0.054 5.265 -0.607 0.00 0.00 +0.033 C ATOM 27 C LIG 1 0.187 5.087 0.894 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -0.543 3.775 1.131 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 1.627 3.588 -1.704 0.00 0.00 +0.408 C ATOM 30 F LIG 1 1.923 4.446 -2.710 0.00 0.00 -0.169 F ATOM 31 F LIG 1 1.767 2.334 -2.194 0.00 0.00 -0.169 F ATOM 32 F LIG 1 2.568 3.757 -0.745 0.00 0.00 -0.169 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 33 ATOM 33 C LIG 1 0.197 0.315 1.245 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 5.554 -1.333 -0.473 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.142 -1.260 0.105 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.115 -1.007 -1.004 0.00 0.00 +0.003 C ATOM 37 C LIG 1 1.699 -0.882 -0.444 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.607 0.211 0.631 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.638 -0.048 1.742 0.00 0.00 +0.005 C ATOM 40 C LIG 1 4.054 -0.175 1.184 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 6